diff --git a/QA/tests/sadbig/sadbig.nw b/QA/tests/sadbig/sadbig.nw new file mode 100644 index 0000000000..29ce92f978 --- /dev/null +++ b/QA/tests/sadbig/sadbig.nw @@ -0,0 +1,191 @@ +start + +# Assorted transition state optimizations, mostly +# from Peng and Schlegel + +basis + c library 3-21g + o library 3-21g + f library 3-21g + si library 3-21g + h library 3-21g +end + +scf; print low; end +driver; nptopt 100; end + +title; Pyrolysis of ethylformate -> Formic acid + ethylene +geometry + zcoord + bond 3 9 + bond 5 4 + bond 8 9 + end + C 0.65111318 0.46328833 -1.08643832 + H 1.08681996 0.76810268 -2.02774590 + O 0.29629756 1.41036892 -0.29424436 + O 0.51390505 -0.74594157 -0.82856238 + C -0.57300315 -1.19758410 0.78842586 + H 0.26225055 -1.77654557 1.11879351 + H -1.23975601 -1.70057595 0.12117995 + C -0.94488353 -0.03596991 1.44113180 + H -0.30178707 0.88139979 0.60157204 + H -1.96838927 0.28671853 1.35327241 + H -0.45778276 0.19248540 2.37432354 +end +scf; singlet; rhf; end +driver; clear; end +task scf saddle + + +title; CH3 + HF -> CH4 + F +geometry + zmatrix + c + h 1 ch0 + h 1 ch 2 a1 + h 1 ch 2 a1 3 a120 + h 1 ch 2 a1 3 -a120 + x 2 one 1 a90 3 a180 + f 2 hf 6 a90 1 a180 + variables + ch0 1.25 + hf 1.25 + a1 100. + ch 1.08 + constants + one 1.0 + a90 90.0 + a120 120.0 + a180 180.0 + end +end +scf; uhf; doublet; end +driver; clear; end +task scf saddle + + +title; H3CO <-> H2COH +geometry + c -0.01768833 0.00000000 -0.68118028 + o -0.01768833 0.00000000 0.79881972 + h 1.29788134 0.00000000 -0.20235208 + h -0.52512235 -0.87890150 -1.05056203 + h -0.52512235 0.87890150 -1.05056203 +end +scf; uhf; doublet; end +driver; clear; end +task scf saddle + +title; SiH2 + H2 <-> SiH4 +geometry + zmatrix + si + x 1 1.0 + h 1 hsi 2 asi + h 1 hsi 2 asi 3 180. + h 1 hsi5 2 hsix 3 90. + h 1 hsi6 5 hsih 2 180. + variables + hsi 1.48 + asi 55.0 + hsi5 1.80 + hsi6 1.80 + hsix 95.0 + hsih 50.0 + end +end +scf; singlet; rhf; end +driver; clear; end +task scf saddle + + +title; H2CCH2 + HF <-> H3CCFH2 +geometry + zmatrix + c + c 1 cc + h 1 hc 2 ah + f 2 fc 1 af 3 0. + h 1 hc1 2 a1 4 xd1 + h 1 hc1 2 a1 4 -xd1 + h 2 hc2 1 a2 4 xd2 + h 2 hc2 1 a2 4 -xd2 + variables + cc 1.43 + hc 1.50 + fc 1.90 + hc1 1.08 + hc2 1.08 + ah 100. + af 100. + a1 115 + a2 115. + xd1 105. + xd2 105. + end +end +scf; singlet; rhf; end +driver; clear; end +task scf saddle + + +title; Claisen rearrangement +geometry + zmatrix + c + c 1 r1 + c 2 r2 1 a2 + o 3 r3 2 a3 1 xd3 + c 4 r4 3 a4 2 xd4 + c 5 r5 4 a5 3 xd5 + h 1 rh1 2 ah1 3 xdh1 + h 1 rh2 2 ah2 3 xdh2 + h 2 rh3 1 ah3 3 xdh3 + h 3 rh4 2 ah4 1 xdh4 + h 3 rh5 2 ah5 1 xdh5 + h 6 rh6 5 ah6 4 xdh6 + h 6 rh7 5 ah7 4 xdh7 + h 5 rh8 6 ah8 4 xdh8 + variables + r1 1.42 + r2 1.405 + r3 2.008 + r4 1.310 + r5 1.410 + a2 120. + a3 101.1 + a4 103.5 + a5 120. + xd3 -66.8 + xd4 56.6 + xd5 -67.8 + rh1 1.09 + rh2 1.09 + rh3 1.09 + rh4 1.09 + rh5 1.09 + rh6 1.09 + rh7 1.09 + rh8 1.09 + ah1 115. + ah2 115. + ah3 120. + ah4 115. + ah5 115. + ah6 115. + ah7 115. + ah8 120. + xdh1 -30. + xdh2 180. + xdh3 180. + xdh4 180. + xdh5 30. + xdh6 180. + xdh7 -30. + xdh8 180. + end +end +scf; singlet; rhf; end +driver; clear; end +task scf saddle diff --git a/QA/tests/sadbig/sadbig.out b/QA/tests/sadbig/sadbig.out new file mode 100644 index 0000000000..cfba95c25e --- /dev/null +++ b/QA/tests/sadbig/sadbig.out @@ -0,0 +1,22109 @@ + argument 1 = sadbig + Unable to open sadbig --- appending .nw + + + + + Northwest Computational Chemistry Package (NWChem) 3.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = fermi + program = /msrc/home/d3g681/nwchem/bin/SOLARIS/nwchem + date = Wed Jul 14 13:11:52 1999 + + compiled = Wed Jul 14 13:00:01 PDT 1999 + source = /msrc/home/d3g681/nwchem + nwchem branch = Development + input = sadbig.nw + prefix = sadbig. + data base = /tmp/sadbig.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 8847361 doubles = 70.8 Mbytes + stack = 2949121 doubles = 23.6 Mbytes + global = 11796491 doubles = 94.4 Mbytes (within heap+stack) + total = 11796482 doubles = 94.4 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /tmp + 0 scratch = /tmp + + + + NWChem Input Module + ------------------- + + + Basis "ao basis" -> "" (cartesian) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 172.256000 0.061767 + 1 S 25.910900 0.358794 + 1 S 5.533350 0.700713 + + 2 S 3.664980 -0.395897 + 2 S 0.770545 1.215840 + + 3 P 3.664980 0.236460 + 3 P 0.770545 0.860619 + + 4 S 0.195857 1.000000 + + 5 P 0.195857 1.000000 + + o (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 322.037000 0.059239 + 1 S 48.430800 0.351500 + 1 S 10.420600 0.707658 + + 2 S 7.402940 -0.404453 + 2 S 1.576200 1.221560 + + 3 P 7.402940 0.244586 + 3 P 1.576200 0.853955 + + 4 S 0.373684 1.000000 + + 5 P 0.373684 1.000000 + + f (Fluorine) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 413.801000 0.058548 + 1 S 62.244600 0.349308 + 1 S 13.434000 0.709632 + + 2 S 9.777590 -0.407327 + 2 S 2.086170 1.223140 + + 3 P 9.777590 0.246680 + 3 P 2.086170 0.852321 + + 4 S 0.482383 1.000000 + + 5 P 0.482383 1.000000 + + si (Silicon) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 910.655000 0.066082 + 1 S 137.336000 0.386229 + 1 S 29.760100 0.672380 + + 2 S 36.671600 -0.104511 + 2 S 8.317290 0.107410 + 2 S 2.216450 0.951446 + + 3 P 36.671600 0.113355 + 3 P 8.317290 0.457578 + 3 P 2.216450 0.607427 + + 4 S 1.079130 -0.376108 + 4 S 0.302422 1.251650 + + 5 P 1.079130 0.067103 + 5 P 0.302422 0.956883 + + 6 S 0.093339 1.000000 + + 7 P 0.093339 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.447178 0.156285 + 1 S 0.824547 0.904691 + + 2 S 0.183192 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c 3-21g 5 9 3s2p + o 3-21g 5 9 3s2p + f 3-21g 5 9 3s2p + si 3-21g 7 13 4s3p + h 3-21g 2 2 2s + + + Pyrolysis of ethylformate -> Formic acid + ethylene + --------------------------------------------------- + + User specification of redundant internal variables + -------------------------------------------------- + + i j k l value name frz + --- --- --- --- ------------ -------- --- + 3 9 User001 F + 5 4 User002 F + 8 9 User003 F + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68455480 0.47965309 -1.12187976 + 2 H 1.0000 1.12026158 0.78446744 -2.06318734 + 3 O 8.0000 0.32973918 1.42673368 -0.32968580 + 4 O 8.0000 0.54734667 -0.72957681 -0.86400382 + 5 C 6.0000 -0.53956153 -1.18121934 0.75298442 + 6 H 1.0000 0.29569217 -1.76018081 1.08335207 + 7 H 1.0000 -1.20631439 -1.68421119 0.08573851 + 8 C 6.0000 -0.91144191 -0.01960515 1.40569036 + 9 H 1.0000 -0.26834545 0.89776455 0.56613060 + 10 H 1.0000 -1.93494765 0.30308329 1.31783097 + 11 H 1.0000 -0.42434114 0.20885016 2.33888210 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 178.0301305583 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08112 + 2 Stretch 1 3 1.28469 + 3 Stretch 1 4 1.24401 + 4 Stretch User001 3 9 1.20000 + 5 Stretch User002 4 5 2.00000 + 6 Stretch 5 6 1.06864 + 7 Stretch 5 7 1.06901 + 8 Stretch 5 8 1.38335 + 9 Stretch User003 8 9 1.40000 + 10 Stretch 8 10 1.07676 + 11 Stretch 8 11 1.07717 + 12 Bend 1 3 9 105.84400 + 13 Bend 1 4 5 116.55417 + 14 Bend 2 1 3 116.12661 + 15 Bend 2 1 4 119.93379 + 16 Bend 3 9 8 164.89778 + 17 Bend 3 1 4 123.93874 + 18 Bend 4 5 6 86.99185 + 19 Bend 4 5 7 86.59304 + 20 Bend 4 5 8 109.75146 + 21 Bend 5 8 9 98.26756 + 22 Bend 5 8 10 117.94854 + 23 Bend 5 8 11 117.72892 + 24 Bend 6 5 7 115.18495 + 25 Bend 6 5 8 121.27749 + 26 Bend 7 5 8 121.46213 + 27 Bend 9 8 10 101.03049 + 28 Bend 9 8 11 99.95256 + 29 Bend 10 8 11 115.91054 + 30 Torsion 1 3 9 8 -4.12409 + 31 Torsion 1 4 5 6 -126.23092 + 32 Torsion 1 4 5 7 118.30077 + 33 Torsion 1 4 5 8 -3.98666 + 34 Torsion 2 1 3 9 171.80656 + 35 Torsion 2 1 4 5 -170.06233 + 36 Torsion 3 9 8 5 8.66726 + 37 Torsion 3 9 8 10 -112.05250 + 38 Torsion 3 9 8 11 128.85641 + 39 Torsion 3 1 4 5 9.58536 + 40 Torsion 4 5 8 9 -1.54602 + 41 Torsion 4 5 8 10 105.66914 + 42 Torsion 4 5 8 11 -107.42984 + 43 Torsion 4 1 3 9 -7.85338 + 44 Torsion 6 5 8 9 97.24796 + 45 Torsion 6 5 8 10 -155.53689 + 46 Torsion 6 5 8 11 -8.63587 + 47 Torsion 7 5 8 9 -99.92292 + 48 Torsion 7 5 8 10 7.29224 + 49 Torsion 7 5 8 11 154.19326 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.04301 | 1.08112 + 3 O | 1 C | 2.42771 | 1.28469 + 4 O | 1 C | 2.35084 | 1.24401 + 6 H | 5 C | 2.01943 | 1.06864 + 7 H | 5 C | 2.02013 | 1.06901 + 8 C | 5 C | 2.61416 | 1.38335 + 10 H | 8 C | 2.03478 | 1.07676 + 11 H | 8 C | 2.03557 | 1.07717 + ------------------------------------------------------------------------------ + number of included internuclear distances: 8 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 O | 116.13 + 2 H | 1 C | 4 O | 119.93 + 3 O | 1 C | 4 O | 123.94 + 6 H | 5 C | 7 H | 115.18 + 6 H | 5 C | 8 C | 121.28 + 7 H | 5 C | 8 C | 121.46 + 5 C | 8 C | 10 H | 117.95 + 5 C | 8 C | 11 H | 117.73 + 10 H | 8 C | 11 H | 115.91 + ------------------------------------------------------------------------------ + number of included internuclear angles: 9 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.100000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 100 + initial hessian option (inhess) = 0 + line search option (linopt) = 0 + hessian update option (modupd) = 2 + saddle point option (modsad) = 1 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ----------------------- + Transition State Search + ----------------------- + + + Names of Z-matrix variables + 1 2 3 4 User001 5 User002 + 6 7 8 9 User003 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68455480 0.47965309 -1.12187976 + 2 H 1.0000 1.12026158 0.78446744 -2.06318734 + 3 O 8.0000 0.32973918 1.42673368 -0.32968580 + 4 O 8.0000 0.54734667 -0.72957681 -0.86400382 + 5 C 6.0000 -0.53956153 -1.18121934 0.75298442 + 6 H 1.0000 0.29569217 -1.76018081 1.08335207 + 7 H 1.0000 -1.20631439 -1.68421119 0.08573851 + 8 C 6.0000 -0.91144191 -0.01960515 1.40569036 + 9 H 1.0000 -0.26834545 0.89776455 0.56613060 + 10 H 1.0000 -1.93494765 0.30308329 1.31783097 + 11 H 1.0000 -0.42434114 0.20885016 2.33888210 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 178.0301305583 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1.1s + + + Starting SCF solution at 3.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.240010639698 + One-electron energy = -715.151908984037 + Two-electron energy = 271.881767786063 + Nuclear repulsion energy = 178.030130558276 + + Time for solution = 11.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.293621 0.906413 -2.120045 -0.000081 0.000091 -0.000019 + 2 H 2.116987 1.482429 -3.898859 -0.000045 -0.000002 -0.000036 + 3 O 0.623117 2.696136 -0.623016 0.001116 0.000960 -0.001709 + 4 O 1.034335 -1.378700 -1.632730 -0.005974 -0.002623 0.009101 + 5 C -1.019623 -2.232181 1.422934 0.006111 0.002610 -0.009125 + 6 H 0.558777 -3.326259 2.047239 -0.000028 -0.000016 0.000016 + 7 H -2.279604 -3.182698 0.162022 0.000008 0.000014 0.000022 + 8 C -1.722375 -0.037048 2.656370 0.007305 0.010500 -0.009615 + 9 H -0.507099 1.696529 1.069832 -0.008414 -0.011549 0.011435 + 10 H -3.656521 0.572744 2.490339 -0.000001 0.000023 -0.000047 + 11 H -0.801888 0.394670 4.419846 0.000003 -0.000008 -0.000024 + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -265.24001064 0.0D+00 0.01561 0.00280 0.00000 0.00000 23.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08112 0.00001 + 2 Stretch 1 3 1.28469 -0.00072 + 3 Stretch 1 4 1.24401 -0.00075 + 4 Stretch User001 3 9 1.20000 0.00256 + 5 Stretch User002 4 5 2.00000 -0.01131 + 6 Stretch 5 6 1.06864 -0.00001 + 7 Stretch 5 7 1.06901 -0.00003 + 8 Stretch 5 8 1.38335 0.00075 + 9 Stretch User003 8 9 1.40000 -0.01561 + 10 Stretch 8 10 1.07676 0.00001 + 11 Stretch 8 11 1.07717 -0.00002 + 12 Bend 1 3 9 105.84400 -0.00050 + 13 Bend 1 4 5 116.55417 -0.00084 + 14 Bend 2 1 3 116.12661 0.00039 + 15 Bend 2 1 4 119.93379 0.00038 + 16 Bend 3 9 8 164.89778 0.00044 + 17 Bend 3 1 4 123.93874 -0.00077 + 18 Bend 4 5 6 86.99185 -0.00023 + 19 Bend 4 5 7 86.59304 -0.00030 + 20 Bend 4 5 8 109.75146 0.00064 + 21 Bend 5 8 9 98.26756 0.00102 + 22 Bend 5 8 10 117.94854 -0.00011 + 23 Bend 5 8 11 117.72892 -0.00012 + 24 Bend 6 5 7 115.18495 0.00003 + 25 Bend 6 5 8 121.27749 -0.00008 + 26 Bend 7 5 8 121.46213 0.00001 + 27 Bend 9 8 10 101.03049 -0.00037 + 28 Bend 9 8 11 99.95256 -0.00041 + 29 Bend 10 8 11 115.91054 0.00009 + 30 Torsion 1 3 9 8 -4.12409 -0.00003 + 31 Torsion 1 4 5 6 -126.23092 -0.00003 + 32 Torsion 1 4 5 7 118.30077 -0.00010 + 33 Torsion 1 4 5 8 -3.98666 -0.00009 + 34 Torsion 2 1 3 9 171.80656 -0.00011 + 35 Torsion 2 1 4 5 -170.06233 -0.00005 + 36 Torsion 3 9 8 5 8.66726 0.00002 + 37 Torsion 3 9 8 10 -112.05250 -0.00008 + 38 Torsion 3 9 8 11 128.85641 0.00008 + 39 Torsion 3 1 4 5 9.58536 -0.00013 + 40 Torsion 4 5 8 9 -1.54602 -0.00006 + 41 Torsion 4 5 8 10 105.66914 0.00008 + 42 Torsion 4 5 8 11 -107.42984 -0.00014 + 43 Torsion 4 1 3 9 -7.85338 -0.00003 + 44 Torsion 6 5 8 9 97.24796 0.00005 + 45 Torsion 6 5 8 10 -155.53689 0.00019 + 46 Torsion 6 5 8 11 -8.63587 -0.00003 + 47 Torsion 7 5 8 9 -99.92292 -0.00011 + 48 Torsion 7 5 8 10 7.29224 0.00002 + 49 Torsion 7 5 8 11 154.19326 -0.00020 + + Hessian eigenvalues: positive= 49 negative= 0 zero= 0 + Initial step taken uphill + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08112 0.00000 + 2 Stretch 1 3 1.28469 0.00000 + 3 Stretch 1 4 1.24401 0.00000 + 4 Stretch User001 3 9 1.20000 0.00000 + 5 Stretch User002 4 5 2.00000 -0.58684 + 6 Stretch 5 6 1.06864 0.00000 + 7 Stretch 5 7 1.06901 0.00000 + 8 Stretch 5 8 1.38335 0.00000 + 9 Stretch User003 8 9 1.40000 -0.80970 + 10 Stretch 8 10 1.07676 0.00000 + 11 Stretch 8 11 1.07717 0.00000 + 12 Bend 1 3 9 105.84400 0.00000 + 13 Bend 1 4 5 116.55417 0.00000 + 14 Bend 2 1 3 116.12661 0.00000 + 15 Bend 2 1 4 119.93379 0.00000 + 16 Bend 3 9 8 164.89778 0.00000 + 17 Bend 3 1 4 123.93874 0.00000 + 18 Bend 4 5 6 86.99185 0.00000 + 19 Bend 4 5 7 86.59304 0.00000 + 20 Bend 4 5 8 109.75146 0.00000 + 21 Bend 5 8 9 98.26756 0.00000 + 22 Bend 5 8 10 117.94854 0.00000 + 23 Bend 5 8 11 117.72892 0.00000 + 24 Bend 6 5 7 115.18495 0.00000 + 25 Bend 6 5 8 121.27749 0.00000 + 26 Bend 7 5 8 121.46213 0.00000 + 27 Bend 9 8 10 101.03049 0.00000 + 28 Bend 9 8 11 99.95256 0.00000 + 29 Bend 10 8 11 115.91054 0.00000 + 30 Torsion 1 3 9 8 -4.12409 0.00000 + 31 Torsion 1 4 5 6 -126.23092 0.00000 + 32 Torsion 1 4 5 7 118.30077 0.00000 + 33 Torsion 1 4 5 8 -3.98666 0.00000 + 34 Torsion 2 1 3 9 171.80656 0.00000 + 35 Torsion 2 1 4 5 -170.06233 0.00000 + 36 Torsion 3 9 8 5 8.66726 0.00000 + 37 Torsion 3 9 8 10 -112.05250 0.00000 + 38 Torsion 3 9 8 11 128.85641 0.00000 + 39 Torsion 3 1 4 5 9.58536 0.00000 + 40 Torsion 4 5 8 9 -1.54602 0.00000 + 41 Torsion 4 5 8 10 105.66914 0.00000 + 42 Torsion 4 5 8 11 -107.42984 0.00000 + 43 Torsion 4 1 3 9 -7.85338 0.00000 + 44 Torsion 6 5 8 9 97.24796 0.00000 + 45 Torsion 6 5 8 10 -155.53689 0.00000 + 46 Torsion 6 5 8 11 -8.63587 0.00000 + 47 Torsion 7 5 8 9 -99.92292 0.00000 + 48 Torsion 7 5 8 10 7.29224 0.00000 + 49 Torsion 7 5 8 11 154.19326 0.00000 + + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68279680 0.47802618 -1.11919630 + 2 H 1.0000 1.11852146 0.78308562 -2.06041621 + 3 O 8.0000 0.32778729 1.42447479 -0.32686726 + 4 O 8.0000 0.54566312 -0.73072994 -0.86144496 + 5 C 6.0000 -0.53806049 -1.17991595 0.75074597 + 6 H 1.0000 0.29705714 -1.75896434 1.08130522 + 7 H 1.0000 -1.20490576 -1.68294240 0.08361850 + 8 C 6.0000 -0.90982298 -0.01775758 1.40336022 + 9 H 1.0000 -0.27039814 0.89472970 0.56879596 + 10 H 1.0000 -1.93328979 0.30503051 1.31541349 + 11 H 1.0000 -0.42270634 0.21072231 2.33653766 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 178.2291728876 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0352209593 -0.0307343074 0.0533208668 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 24.3s + + + Starting SCF solution at 24.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239634554502 + One-electron energy = -715.543774872184 + Two-electron energy = 272.074967430099 + Nuclear repulsion energy = 178.229172887583 + + Time for solution = 8.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.290299 0.903339 -2.114974 -0.000091 -0.002136 -0.000091 + 2 H 2.113699 1.479817 -3.893622 -0.000071 0.000158 0.000059 + 3 O 0.619428 2.691867 -0.617690 -0.000223 0.000185 0.000289 + 4 O 1.031154 -1.380879 -1.627895 -0.005632 -0.001029 0.008553 + 5 C -1.016787 -2.229718 1.418704 0.005422 0.003297 -0.008058 + 6 H 0.561357 -3.323961 2.043371 0.000182 0.000170 -0.000248 + 7 H -2.276942 -3.180300 0.158016 0.000187 0.000208 -0.000271 + 8 C -1.719316 -0.033557 2.651966 0.007564 0.009761 -0.010054 + 9 H -0.510978 1.690794 1.074868 -0.007605 -0.011076 0.010248 + 10 H -3.653388 0.576424 2.485771 0.000111 0.000242 -0.000229 + 11 H -0.798799 0.398207 4.415416 0.000156 0.000221 -0.000198 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -265.23963455 3.8D-04 0.01622 0.00288 0.00380 0.00573 42.5 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08112 -0.00004 + 2 Stretch 1 3 1.28436 -0.00019 + 3 Stretch 1 4 1.24352 -0.00271 + 4 Stretch User001 3 9 1.20028 0.00050 + 5 Stretch User002 4 5 1.99384 -0.01135 + 6 Stretch 5 6 1.06864 -0.00003 + 7 Stretch 5 7 1.06901 -0.00004 + 8 Stretch 5 8 1.38374 -0.00022 + 9 Stretch User003 8 9 1.39212 -0.01622 + 10 Stretch 8 10 1.07676 -0.00001 + 11 Stretch 8 11 1.07717 -0.00005 + 12 Bend 1 3 9 105.83478 -0.00019 + 13 Bend 1 4 5 116.52136 -0.00129 + 14 Bend 2 1 3 116.13882 0.00034 + 15 Bend 2 1 4 119.94603 0.00053 + 16 Bend 3 9 8 164.91732 0.00068 + 17 Bend 3 1 4 123.91427 -0.00088 + 18 Bend 4 5 6 86.98654 -0.00031 + 19 Bend 4 5 7 86.58650 -0.00039 + 20 Bend 4 5 8 109.76563 0.00066 + 21 Bend 5 8 9 98.30045 0.00102 + 22 Bend 5 8 10 117.94482 -0.00007 + 23 Bend 5 8 11 117.72536 -0.00007 + 24 Bend 6 5 7 115.18558 0.00003 + 25 Bend 6 5 8 121.27569 -0.00007 + 26 Bend 7 5 8 121.46243 0.00004 + 27 Bend 9 8 10 101.01848 -0.00045 + 28 Bend 9 8 11 99.93956 -0.00049 + 29 Bend 10 8 11 115.91312 0.00008 + 30 Torsion 1 3 9 8 -4.12503 -0.00007 + 31 Torsion 1 4 5 6 -126.23143 -0.00003 + 32 Torsion 1 4 5 7 118.29858 -0.00013 + 33 Torsion 1 4 5 8 -3.98885 -0.00012 + 34 Torsion 2 1 3 9 171.80335 -0.00016 + 35 Torsion 2 1 4 5 -170.06537 -0.00011 + 36 Torsion 3 9 8 5 8.66749 0.00001 + 37 Torsion 3 9 8 10 -112.05520 -0.00011 + 38 Torsion 3 9 8 11 128.85885 0.00010 + 39 Torsion 3 1 4 5 9.57990 -0.00020 + 40 Torsion 4 5 8 9 -1.54707 -0.00006 + 41 Torsion 4 5 8 10 105.67254 0.00001 + 42 Torsion 4 5 8 11 -107.43396 -0.00006 + 43 Torsion 4 1 3 9 -7.85426 -0.00008 + 44 Torsion 6 5 8 9 97.24890 -0.00004 + 45 Torsion 6 5 8 10 -155.53149 0.00002 + 46 Torsion 6 5 8 11 -8.63799 -0.00005 + 47 Torsion 7 5 8 9 -99.92539 -0.00002 + 48 Torsion 7 5 8 10 7.29422 0.00004 + 49 Torsion 7 5 8 11 154.18772 -0.00003 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap=-8.6D-01 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08112 -0.00538 + 2 Stretch 1 3 1.28436 0.07364 + 3 Stretch 1 4 1.24352 -0.10994 + 4 Stretch User001 3 9 1.20028 -0.37105 + 5 Stretch User002 4 5 1.99384 0.61009 + 6 Stretch 5 6 1.06864 -0.00203 + 7 Stretch 5 7 1.06901 -0.00215 + 8 Stretch 5 8 1.38374 -0.11464 + 9 Stretch User003 8 9 1.39212 0.62099 + 10 Stretch 8 10 1.07676 -0.00286 + 11 Stretch 8 11 1.07717 -0.00369 + 12 Bend 1 3 9 105.83478 0.13103 + 13 Bend 1 4 5 116.52136 -0.10298 + 14 Bend 2 1 3 116.13882 -0.04286 + 15 Bend 2 1 4 119.94603 0.03700 + 16 Bend 3 9 8 164.91732 0.04913 + 17 Bend 3 1 4 123.91427 0.00588 + 18 Bend 4 5 6 86.98654 -0.04254 + 19 Bend 4 5 7 86.58650 -0.03442 + 20 Bend 4 5 8 109.76563 -0.00989 + 21 Bend 5 8 9 98.30045 -0.07283 + 22 Bend 5 8 10 117.94482 0.03016 + 23 Bend 5 8 11 117.72536 0.02991 + 24 Bend 6 5 7 115.18558 0.00363 + 25 Bend 6 5 8 121.27569 0.01084 + 26 Bend 7 5 8 121.46243 0.01023 + 27 Bend 9 8 10 101.01848 -0.01447 + 28 Bend 9 8 11 99.93956 -0.00929 + 29 Bend 10 8 11 115.91312 -0.00516 + 30 Torsion 1 3 9 8 -4.12503 -0.00448 + 31 Torsion 1 4 5 6 -126.23143 0.00723 + 32 Torsion 1 4 5 7 118.29858 -0.00329 + 33 Torsion 1 4 5 8 -3.98885 0.00060 + 34 Torsion 2 1 3 9 171.80335 -0.00488 + 35 Torsion 2 1 4 5 -170.06537 -0.01189 + 36 Torsion 3 9 8 5 8.66749 0.00093 + 37 Torsion 3 9 8 10 -112.05520 -0.00404 + 38 Torsion 3 9 8 11 128.85885 0.00890 + 39 Torsion 3 1 4 5 9.57990 -0.00706 + 40 Torsion 4 5 8 9 -1.54707 0.00927 + 41 Torsion 4 5 8 10 105.67254 -0.04190 + 42 Torsion 4 5 8 11 -107.43396 0.05395 + 43 Torsion 4 1 3 9 -7.85426 -0.00979 + 44 Torsion 6 5 8 9 97.24890 -0.04583 + 45 Torsion 6 5 8 10 -155.53149 -0.09701 + 46 Torsion 6 5 8 11 -8.63799 -0.00116 + 47 Torsion 7 5 8 9 -99.92539 0.05454 + 48 Torsion 7 5 8 10 7.29422 0.00336 + 49 Torsion 7 5 8 11 154.18772 0.09922 + + Restricting large step in mode 1 eval=-5.4D-02 step=-2.8D-01 new=-1.0D-01 + Search mode= 1 eval=-5.4D-02 grad=-1.7D-02 step=-1.0D-01 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68081684 0.48543007 -1.11532919 + 2 H 1.0000 1.11843415 0.76833818 -2.06296793 + 3 O 8.0000 0.33626695 1.44264123 -0.33677351 + 4 O 8.0000 0.53351707 -0.72670498 -0.84397752 + 5 C 6.0000 -0.53208739 -1.18042162 0.74174187 + 6 H 1.0000 0.29570204 -1.76506539 1.08124561 + 7 H 1.0000 -1.20478551 -1.68857929 0.08415477 + 8 C 6.0000 -0.90500012 -0.01288427 1.39654055 + 9 H 1.0000 -0.27458526 0.90087391 0.57789597 + 10 H 1.0000 -1.93258678 0.29856904 1.31374586 + 11 H 1.0000 -0.42304968 0.20356203 2.33557582 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 178.2413318087 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0004212304 0.3740401949 0.0403668186 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 42.9s + + + Starting SCF solution at 43.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239059782482 + One-electron energy = -715.580393082053 + Two-electron energy = 272.100001490890 + Nuclear repulsion energy = 178.241331808681 + + Time for solution = 8.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.286557 0.917330 -2.107667 0.001236 -0.002523 -0.002482 + 2 H 2.113534 1.451949 -3.898444 -0.000091 0.000748 0.000000 + 3 O 0.635452 2.726197 -0.636410 -0.002959 0.002968 0.004775 + 4 O 1.008201 -1.373273 -1.594886 -0.003613 -0.002199 0.005679 + 5 C -1.005499 -2.230673 1.401689 -0.000245 0.004273 0.000711 + 6 H 0.558796 -3.335490 2.043258 0.000485 0.000523 -0.000798 + 7 H -2.276714 -3.190952 0.159029 0.000610 0.000602 -0.000854 + 8 C -1.710202 -0.024348 2.639079 0.004441 -0.001260 -0.006957 + 9 H -0.518891 1.702405 1.092065 -0.001408 -0.005160 0.001974 + 10 H -3.652059 0.564214 2.482620 0.000498 0.000976 -0.001165 + 11 H -0.799448 0.384676 4.413598 0.001047 0.001051 -0.000883 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -265.23905978 5.7D-04 0.00733 0.00176 0.01391 0.03459 61.3 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08146 0.00016 + 2 Stretch 1 3 1.28106 0.00210 + 3 Stretch 1 4 1.25084 0.00001 + 4 Stretch User001 3 9 1.22608 -0.00304 + 5 Stretch User002 4 5 1.96364 -0.00595 + 6 Stretch 5 6 1.06879 -0.00016 + 7 Stretch 5 7 1.06919 -0.00014 + 8 Stretch 5 8 1.38959 -0.00475 + 9 Stretch User003 8 9 1.37933 -0.00733 + 10 Stretch 8 10 1.07694 -0.00010 + 11 Stretch 8 11 1.07746 -0.00009 + 12 Bend 1 3 9 104.90492 -0.00195 + 13 Bend 1 4 5 117.58079 -0.00134 + 14 Bend 2 1 3 116.48132 0.00044 + 15 Bend 2 1 4 119.42249 0.00123 + 16 Bend 3 9 8 164.40644 0.00186 + 17 Bend 3 1 4 124.09506 -0.00167 + 18 Bend 4 5 6 87.85708 -0.00044 + 19 Bend 4 5 7 87.39674 -0.00044 + 20 Bend 4 5 8 109.39152 0.00045 + 21 Bend 5 8 9 98.87503 0.00265 + 22 Bend 5 8 10 117.56957 -0.00012 + 23 Bend 5 8 11 117.35000 -0.00016 + 24 Bend 6 5 7 115.00403 0.00001 + 25 Bend 6 5 8 121.18273 0.00003 + 26 Bend 7 5 8 121.35203 0.00008 + 27 Bend 9 8 10 101.47173 -0.00139 + 28 Bend 9 8 11 100.35476 -0.00138 + 29 Bend 10 8 11 115.83064 0.00033 + 30 Torsion 1 3 9 8 -4.05240 0.00003 + 31 Torsion 1 4 5 6 -126.35911 0.00000 + 32 Torsion 1 4 5 7 118.48287 -0.00007 + 33 Torsion 1 4 5 8 -3.93916 -0.00006 + 34 Torsion 2 1 3 9 171.83602 -0.00013 + 35 Torsion 2 1 4 5 -169.95492 -0.00003 + 36 Torsion 3 9 8 5 8.64405 0.00010 + 37 Torsion 3 9 8 10 -111.99788 -0.00023 + 38 Torsion 3 9 8 11 128.72491 0.00034 + 39 Torsion 3 1 4 5 9.64500 -0.00023 + 40 Torsion 4 5 8 9 -1.63651 0.00002 + 41 Torsion 4 5 8 10 106.33878 -0.00007 + 42 Torsion 4 5 8 11 -108.23020 0.00013 + 43 Torsion 4 1 3 9 -7.77466 0.00006 + 44 Torsion 6 5 8 9 97.95900 -0.00021 + 45 Torsion 6 5 8 10 -154.06571 -0.00030 + 46 Torsion 6 5 8 11 -8.63469 -0.00010 + 47 Torsion 7 5 8 9 -100.73121 0.00023 + 48 Torsion 7 5 8 10 7.24408 0.00014 + 49 Torsion 7 5 8 11 152.67510 0.00034 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.8D-01 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08146 -0.00318 + 2 Stretch 1 3 1.28106 0.10045 + 3 Stretch 1 4 1.25084 -0.09423 + 4 Stretch User001 3 9 1.22608 -0.44249 + 5 Stretch User002 4 5 1.96364 0.56406 + 6 Stretch 5 6 1.06879 -0.00410 + 7 Stretch 5 7 1.06919 -0.00397 + 8 Stretch 5 8 1.38959 -0.16653 + 9 Stretch User003 8 9 1.37933 0.53056 + 10 Stretch 8 10 1.07694 -0.00414 + 11 Stretch 8 11 1.07746 -0.00479 + 12 Bend 1 3 9 104.90492 0.10516 + 13 Bend 1 4 5 117.58079 -0.13670 + 14 Bend 2 1 3 116.48132 -0.05622 + 15 Bend 2 1 4 119.42249 0.07612 + 16 Bend 3 9 8 164.40644 0.11405 + 17 Bend 3 1 4 124.09506 -0.01989 + 18 Bend 4 5 6 87.85708 -0.06948 + 19 Bend 4 5 7 87.39674 -0.05852 + 20 Bend 4 5 8 109.39152 -0.02058 + 21 Bend 5 8 9 98.87503 -0.04129 + 22 Bend 5 8 10 117.56957 0.04355 + 23 Bend 5 8 11 117.35000 0.04258 + 24 Bend 6 5 7 115.00403 0.00882 + 25 Bend 6 5 8 121.18273 0.01898 + 26 Bend 7 5 8 121.35203 0.01823 + 27 Bend 9 8 10 101.47173 -0.06251 + 28 Bend 9 8 11 100.35476 -0.05522 + 29 Bend 10 8 11 115.83064 0.00755 + 30 Torsion 1 3 9 8 -4.05240 -0.00651 + 31 Torsion 1 4 5 6 -126.35911 0.01027 + 32 Torsion 1 4 5 7 118.48287 -0.00695 + 33 Torsion 1 4 5 8 -3.93916 -0.00033 + 34 Torsion 2 1 3 9 171.83602 -0.00804 + 35 Torsion 2 1 4 5 -169.95492 -0.01319 + 36 Torsion 3 9 8 5 8.64405 0.00421 + 37 Torsion 3 9 8 10 -111.99788 -0.00971 + 38 Torsion 3 9 8 11 128.72491 0.02092 + 39 Torsion 3 1 4 5 9.64500 -0.01150 + 40 Torsion 4 5 8 9 -1.63651 0.01377 + 41 Torsion 4 5 8 10 106.33878 -0.07000 + 42 Torsion 4 5 8 11 -108.23020 0.08906 + 43 Torsion 4 1 3 9 -7.77466 -0.01017 + 44 Torsion 6 5 8 9 97.95900 -0.07863 + 45 Torsion 6 5 8 10 -154.06571 -0.16239 + 46 Torsion 6 5 8 11 -8.63469 -0.00333 + 47 Torsion 7 5 8 9 -100.73121 0.09285 + 48 Torsion 7 5 8 10 7.24408 0.00908 + 49 Torsion 7 5 8 11 152.67510 0.16814 + + Restricting large step in mode 3 eval= 2.9D-02 step=-1.5D-01 new=-1.0D-01 + Search mode= 1 eval=-9.0D-02 grad=-4.3D-03 step=-4.8D-02 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68683027 0.48917355 -1.12235480 + 2 H 1.0000 1.12315590 0.75567460 -2.07490150 + 3 O 8.0000 0.34773840 1.44934205 -0.35419256 + 4 O 8.0000 0.53643477 -0.71910142 -0.84859972 + 5 C 6.0000 -0.52843270 -1.17851922 0.73627304 + 6 H 1.0000 0.29444300 -1.76684869 1.08253224 + 7 H 1.0000 -1.20546461 -1.68947690 0.08476366 + 8 C 6.0000 -0.90952218 -0.00875728 1.40411957 + 9 H 1.0000 -0.27415207 0.91743708 0.58288818 + 10 H 1.0000 -1.94280535 0.28649892 1.33002806 + 11 H 1.0000 -0.43558312 0.19033623 2.35129613 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.8608347549 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2385428341 0.6555997984 -0.2976406079 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 61.8s + + + Starting SCF solution at 61.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239490638460 + One-electron energy = -714.826203567733 + Two-electron energy = 271.725878174335 + Nuclear repulsion energy = 177.860834754937 + + Time for solution = 9.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.297921 0.924404 -2.120943 0.000516 -0.005332 0.001076 + 2 H 2.122457 1.428018 -3.920995 -0.000547 -0.000529 0.000195 + 3 O 0.657130 2.738859 -0.669327 -0.001120 0.000479 0.000599 + 4 O 1.013715 -1.358905 -1.603621 -0.000127 0.006127 -0.000386 + 5 C -0.998593 -2.227078 1.391354 -0.000310 0.000522 0.000468 + 6 H 0.556417 -3.338860 2.045689 0.000187 0.000011 -0.000095 + 7 H -2.277998 -3.192648 0.160180 0.000088 0.000128 -0.000374 + 8 C -1.718748 -0.016549 2.653401 -0.000317 -0.002375 -0.000404 + 9 H -0.518072 1.733705 1.101499 0.000660 -0.000997 0.000157 + 10 H -3.671370 0.541404 2.513389 0.000196 0.000892 -0.000708 + 11 H -0.823133 0.359683 4.443305 0.000775 0.001073 -0.000529 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -265.23949064 -4.3D-04 0.00536 0.00089 0.01661 0.03301 80.6 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08109 -0.00052 + 2 Stretch 1 3 1.27553 0.00028 + 3 Stretch 1 4 1.24799 -0.00536 + 4 Stretch User001 3 9 1.24410 -0.00120 + 5 Stretch User002 4 5 1.96388 -0.00045 + 6 Stretch 5 6 1.06918 0.00011 + 7 Stretch 5 7 1.06954 0.00011 + 8 Stretch 5 8 1.39985 -0.00162 + 9 Stretch User003 8 9 1.39138 -0.00148 + 10 Stretch 8 10 1.07719 0.00011 + 11 Stretch 8 11 1.07768 0.00007 + 12 Bend 1 3 9 105.34686 -0.00049 + 13 Bend 1 4 5 117.95997 0.00110 + 14 Bend 2 1 3 116.89486 0.00009 + 15 Bend 2 1 4 118.72324 -0.00036 + 16 Bend 3 9 8 163.22219 0.00002 + 17 Bend 3 1 4 124.37887 0.00026 + 18 Bend 4 5 6 88.43933 0.00022 + 19 Bend 4 5 7 87.90276 0.00015 + 20 Bend 4 5 8 109.70283 -0.00059 + 21 Bend 5 8 9 98.64707 -0.00029 + 22 Bend 5 8 10 117.21746 0.00020 + 23 Bend 5 8 11 116.99821 0.00028 + 24 Bend 6 5 7 114.93450 -0.00003 + 25 Bend 6 5 8 120.98613 0.00004 + 26 Bend 7 5 8 121.16457 0.00007 + 27 Bend 9 8 10 102.41424 -0.00016 + 28 Bend 9 8 11 101.24193 -0.00027 + 29 Bend 10 8 11 115.57330 -0.00004 + 30 Torsion 1 3 9 8 -4.16482 -0.00016 + 31 Torsion 1 4 5 6 -126.38801 -0.00005 + 32 Torsion 1 4 5 7 118.58667 0.00000 + 33 Torsion 1 4 5 8 -3.88850 -0.00003 + 34 Torsion 2 1 3 9 171.72496 -0.00019 + 35 Torsion 2 1 4 5 -169.75753 0.00020 + 36 Torsion 3 9 8 5 8.68061 -0.00003 + 37 Torsion 3 9 8 10 -111.79550 -0.00010 + 38 Torsion 3 9 8 11 128.57431 0.00010 + 39 Torsion 3 1 4 5 9.58874 -0.00011 + 40 Torsion 4 5 8 9 -1.71988 -0.00005 + 41 Torsion 4 5 8 10 107.10880 -0.00034 + 42 Torsion 4 5 8 11 -109.10498 0.00035 + 43 Torsion 4 1 3 9 -7.63222 0.00012 + 44 Torsion 6 5 8 9 98.72619 -0.00015 + 45 Torsion 6 5 8 10 -152.44514 -0.00045 + 46 Torsion 6 5 8 11 -8.65892 0.00024 + 47 Torsion 7 5 8 9 -101.57444 0.00013 + 48 Torsion 7 5 8 10 7.25423 -0.00017 + 49 Torsion 7 5 8 11 151.04045 0.00052 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08109 -0.00659 + 2 Stretch 1 3 1.27553 0.10142 + 3 Stretch 1 4 1.24799 -0.11968 + 4 Stretch User001 3 9 1.24410 -0.44873 + 5 Stretch User002 4 5 1.96388 0.55768 + 6 Stretch 5 6 1.06918 -0.00340 + 7 Stretch 5 7 1.06954 -0.00324 + 8 Stretch 5 8 1.39985 -0.17389 + 9 Stretch User003 8 9 1.39138 0.51764 + 10 Stretch 8 10 1.07719 -0.00342 + 11 Stretch 8 11 1.07768 -0.00426 + 12 Bend 1 3 9 105.34686 0.09723 + 13 Bend 1 4 5 117.95997 -0.12572 + 14 Bend 2 1 3 116.89486 -0.05402 + 15 Bend 2 1 4 118.72324 0.07374 + 16 Bend 3 9 8 163.22219 0.12208 + 17 Bend 3 1 4 124.37887 -0.01969 + 18 Bend 4 5 6 88.43933 -0.06578 + 19 Bend 4 5 7 87.90276 -0.05382 + 20 Bend 4 5 8 109.70283 -0.03082 + 21 Bend 5 8 9 98.64707 -0.04230 + 22 Bend 5 8 10 117.21746 0.04988 + 23 Bend 5 8 11 116.99821 0.04983 + 24 Bend 6 5 7 114.93450 0.00687 + 25 Bend 6 5 8 120.98613 0.02267 + 26 Bend 7 5 8 121.16457 0.02106 + 27 Bend 9 8 10 102.41424 -0.07031 + 28 Bend 9 8 11 101.24193 -0.06287 + 29 Bend 10 8 11 115.57330 0.00878 + 30 Torsion 1 3 9 8 -4.16482 -0.00259 + 31 Torsion 1 4 5 6 -126.38801 0.00813 + 32 Torsion 1 4 5 7 118.58667 -0.00479 + 33 Torsion 1 4 5 8 -3.88850 -0.00021 + 34 Torsion 2 1 3 9 171.72496 -0.00684 + 35 Torsion 2 1 4 5 -169.75753 -0.01401 + 36 Torsion 3 9 8 5 8.68061 0.00127 + 37 Torsion 3 9 8 10 -111.79550 -0.01593 + 38 Torsion 3 9 8 11 128.57431 0.02247 + 39 Torsion 3 1 4 5 9.58874 -0.01003 + 40 Torsion 4 5 8 9 -1.71988 0.01402 + 41 Torsion 4 5 8 10 107.10880 -0.07692 + 42 Torsion 4 5 8 11 -109.10498 0.09608 + 43 Torsion 4 1 3 9 -7.63222 -0.01151 + 44 Torsion 6 5 8 9 98.72619 -0.07891 + 45 Torsion 6 5 8 10 -152.44514 -0.16985 + 46 Torsion 6 5 8 11 -8.65892 0.00315 + 47 Torsion 7 5 8 9 -101.57444 0.09275 + 48 Torsion 7 5 8 10 7.25423 0.00182 + 49 Torsion 7 5 8 11 151.04045 0.17482 + + Search mode= 1 eval=-9.3D-02 grad= 5.7D-04 step= 6.1D-03 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68939562 0.48957418 -1.12915302 + 2 H 1.0000 1.12772457 0.76068343 -2.08055028 + 3 O 8.0000 0.35034853 1.44878669 -0.35876126 + 4 O 8.0000 0.54097783 -0.72534000 -0.85639455 + 5 C 6.0000 -0.52901108 -1.17628010 0.73769404 + 6 H 1.0000 0.29250009 -1.76490570 1.08601089 + 7 H 1.0000 -1.20726519 -1.68797565 0.08841767 + 8 C 6.0000 -0.91171516 -0.00726923 1.40774765 + 9 H 1.0000 -0.27149922 0.92574566 0.58094315 + 10 H 1.0000 -1.94729744 0.27988570 1.33749107 + 11 H 1.0000 -0.44151625 0.18285392 2.35840692 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.4413391835 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3312193419 0.6047312528 -0.4777133446 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 81.1s + + + Starting SCF solution at 81.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239569087400 + One-electron energy = -714.002052386978 + Two-electron energy = 271.321144116116 + Nuclear repulsion energy = 177.441339183461 + + Time for solution = 8.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.302769 0.925161 -2.133790 0.000893 0.001726 -0.001108 + 2 H 2.131090 1.437483 -3.931670 0.000015 0.000141 -0.000416 + 3 O 0.662063 2.737810 -0.677960 -0.000300 0.001767 -0.000118 + 4 O 1.022300 -1.370694 -1.618351 -0.000424 -0.003138 0.000745 + 5 C -0.999686 -2.222847 1.394040 0.000654 0.000208 -0.000906 + 6 H 0.552745 -3.335188 2.052263 -0.000240 -0.000088 0.000321 + 7 H -2.281400 -3.189811 0.167085 -0.000132 0.000016 0.000181 + 8 C -1.722892 -0.013737 2.660257 -0.000942 -0.000543 0.000538 + 9 H -0.513059 1.749406 1.097823 0.000021 -0.000551 0.001315 + 10 H -3.679859 0.528907 2.527492 0.000143 0.000156 -0.000246 + 11 H -0.834345 0.345544 4.456743 0.000311 0.000306 -0.000306 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -265.23956909 -7.8D-05 0.00281 0.00051 0.00863 0.01568 99.4 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08203 0.00041 + 2 Stretch 1 3 1.27614 0.00118 + 3 Stretch 1 4 1.25397 0.00281 + 4 Stretch User001 3 9 1.24230 0.00113 + 5 Stretch User002 4 5 1.97214 -0.00006 + 6 Stretch 5 6 1.06896 -0.00003 + 7 Stretch 5 7 1.06931 -0.00003 + 8 Stretch 5 8 1.40072 0.00057 + 9 Stretch User003 8 9 1.40143 0.00008 + 10 Stretch 8 10 1.07695 -0.00008 + 11 Stretch 8 11 1.07749 -0.00008 + 12 Bend 1 3 9 105.85288 -0.00042 + 13 Bend 1 4 5 117.48832 -0.00036 + 14 Bend 2 1 3 116.75015 0.00018 + 15 Bend 2 1 4 118.81313 0.00022 + 16 Bend 3 9 8 162.79328 0.00015 + 17 Bend 3 1 4 124.43569 -0.00040 + 18 Bend 4 5 6 88.41463 -0.00010 + 19 Bend 4 5 7 87.86573 -0.00011 + 20 Bend 4 5 8 110.12490 0.00043 + 21 Bend 5 8 9 98.54535 0.00059 + 22 Bend 5 8 10 117.00359 -0.00002 + 23 Bend 5 8 11 116.74932 -0.00005 + 24 Bend 6 5 7 114.94885 0.00008 + 25 Bend 6 5 8 120.90794 -0.00008 + 26 Bend 7 5 8 121.09963 -0.00008 + 27 Bend 9 8 10 102.90169 -0.00031 + 28 Bend 9 8 11 101.75343 -0.00032 + 29 Bend 10 8 11 115.47579 0.00009 + 30 Torsion 1 3 9 8 -4.13026 -0.00001 + 31 Torsion 1 4 5 6 -126.39704 0.00005 + 32 Torsion 1 4 5 7 118.56017 -0.00004 + 33 Torsion 1 4 5 8 -3.90866 0.00001 + 34 Torsion 2 1 3 9 171.88568 -0.00006 + 35 Torsion 2 1 4 5 -169.94548 0.00009 + 36 Torsion 3 9 8 5 8.69938 0.00006 + 37 Torsion 3 9 8 10 -111.66210 -0.00002 + 38 Torsion 3 9 8 11 128.44508 0.00011 + 39 Torsion 3 1 4 5 9.67331 -0.00005 + 40 Torsion 4 5 8 9 -1.75180 0.00001 + 41 Torsion 4 5 8 10 107.51615 0.00000 + 42 Torsion 4 5 8 11 -109.59469 0.00006 + 43 Torsion 4 1 3 9 -7.74028 0.00007 + 44 Torsion 6 5 8 9 98.91149 0.00014 + 45 Torsion 6 5 8 10 -151.82056 0.00013 + 46 Torsion 6 5 8 11 -8.93139 0.00019 + 47 Torsion 7 5 8 9 -101.81459 -0.00011 + 48 Torsion 7 5 8 10 7.45336 -0.00012 + 49 Torsion 7 5 8 11 150.34252 -0.00005 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.9D-01 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08203 -0.00791 + 2 Stretch 1 3 1.27614 0.09371 + 3 Stretch 1 4 1.25397 -0.12634 + 4 Stretch User001 3 9 1.24230 -0.45654 + 5 Stretch User002 4 5 1.97214 0.57170 + 6 Stretch 5 6 1.06896 -0.00347 + 7 Stretch 5 7 1.06931 -0.00333 + 8 Stretch 5 8 1.40072 -0.17250 + 9 Stretch User003 8 9 1.40143 0.53793 + 10 Stretch 8 10 1.07695 -0.00321 + 11 Stretch 8 11 1.07749 -0.00397 + 12 Bend 1 3 9 105.85288 0.12792 + 13 Bend 1 4 5 117.48832 -0.14383 + 14 Bend 2 1 3 116.75015 -0.06178 + 15 Bend 2 1 4 118.81313 0.07377 + 16 Bend 3 9 8 162.79328 0.09142 + 17 Bend 3 1 4 124.43569 -0.01186 + 18 Bend 4 5 6 88.41463 -0.06456 + 19 Bend 4 5 7 87.86573 -0.05323 + 20 Bend 4 5 8 110.12490 -0.01109 + 21 Bend 5 8 9 98.54535 -0.05291 + 22 Bend 5 8 10 117.00359 0.03572 + 23 Bend 5 8 11 116.74932 0.03393 + 24 Bend 6 5 7 114.94885 0.00631 + 25 Bend 6 5 8 120.90794 0.01926 + 26 Bend 7 5 8 121.09963 0.01835 + 27 Bend 9 8 10 102.90169 -0.03427 + 28 Bend 9 8 11 101.75343 -0.02490 + 29 Bend 10 8 11 115.47579 0.00160 + 30 Torsion 1 3 9 8 -4.13026 0.00017 + 31 Torsion 1 4 5 6 -126.39704 0.00644 + 32 Torsion 1 4 5 7 118.56017 -0.00592 + 33 Torsion 1 4 5 8 -3.90866 -0.00182 + 34 Torsion 2 1 3 9 171.88568 0.00475 + 35 Torsion 2 1 4 5 -169.94548 -0.02725 + 36 Torsion 3 9 8 5 8.69938 0.00153 + 37 Torsion 3 9 8 10 -111.66210 -0.00747 + 38 Torsion 3 9 8 11 128.44508 0.01308 + 39 Torsion 3 1 4 5 9.67331 -0.00370 + 40 Torsion 4 5 8 9 -1.75180 0.01156 + 41 Torsion 4 5 8 10 107.51615 -0.04789 + 42 Torsion 4 5 8 11 -109.59469 0.06028 + 43 Torsion 4 1 3 9 -7.74028 -0.01882 + 44 Torsion 6 5 8 9 98.91149 -0.06813 + 45 Torsion 6 5 8 10 -151.82056 -0.12758 + 46 Torsion 6 5 8 11 -8.93139 -0.01941 + 47 Torsion 7 5 8 9 -101.81459 0.07748 + 48 Torsion 7 5 8 10 7.45336 0.01803 + 49 Torsion 7 5 8 11 150.34252 0.12620 + + Search mode= 1 eval=-9.7D-02 grad=-8.9D-04 step=-9.1D-03 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68795716 0.48810372 -1.12951515 + 2 H 1.0000 1.12878707 0.75748132 -2.07944398 + 3 O 8.0000 0.35187706 1.44608983 -0.36181773 + 4 O 8.0000 0.54041973 -0.72372601 -0.85679058 + 5 C 6.0000 -0.52784496 -1.17360552 0.73624566 + 6 H 1.0000 0.29380923 -1.76244738 1.08406790 + 7 H 1.0000 -1.20624197 -1.68595446 0.08752462 + 8 C 6.0000 -0.91135298 -0.00404448 1.40783669 + 9 H 1.0000 -0.27091054 0.92860064 0.58082843 + 10 H 1.0000 -1.94912887 0.27656383 1.34100970 + 11 H 1.0000 -0.44472863 0.17869743 2.36190672 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.6081760117 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3449052543 0.6322536204 -0.5396487763 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 99.9s + + + Starting SCF solution at 99.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239575114599 + One-electron energy = -714.322179201566 + Two-electron energy = 271.474428075228 + Nuclear repulsion energy = 177.608176011739 + + Time for solution = 8.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300051 0.922382 -2.134474 -0.001256 -0.000363 0.001442 + 2 H 2.133098 1.431432 -3.929579 -0.000030 -0.000028 0.000347 + 3 O 0.664951 2.732714 -0.683736 0.000628 -0.001630 -0.001864 + 4 O 1.021245 -1.367644 -1.619099 0.000895 0.001979 -0.000911 + 5 C -0.997482 -2.217793 1.391303 0.000192 0.000417 -0.000195 + 6 H 0.555219 -3.330543 2.048591 -0.000136 -0.000078 0.000177 + 7 H -2.279467 -3.185992 0.165398 -0.000072 0.000016 0.000076 + 8 C -1.722207 -0.007643 2.660426 -0.001012 -0.000278 0.000626 + 9 H -0.511947 1.754801 1.097607 0.000635 0.000060 0.000457 + 10 H -3.683319 0.522630 2.534141 -0.000001 -0.000099 -0.000077 + 11 H -0.840415 0.337689 4.463357 0.000157 0.000004 -0.000077 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -265.23957511 -6.0D-06 0.00182 0.00042 0.00407 0.00783 118.2 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08132 -0.00032 + 2 Stretch 1 3 1.27281 -0.00182 + 3 Stretch 1 4 1.25087 -0.00175 + 4 Stretch User001 3 9 1.24267 0.00030 + 5 Stretch User002 4 5 1.97011 0.00051 + 6 Stretch 5 6 1.06903 0.00000 + 7 Stretch 5 7 1.06937 -0.00001 + 8 Stretch 5 8 1.40214 -0.00041 + 9 Stretch User003 8 9 1.40140 0.00014 + 10 Stretch 8 10 1.07712 -0.00002 + 11 Stretch 8 11 1.07767 0.00000 + 12 Bend 1 3 9 106.04723 0.00049 + 13 Bend 1 4 5 117.48253 0.00026 + 14 Bend 2 1 3 116.74407 -0.00028 + 15 Bend 2 1 4 118.74828 -0.00022 + 16 Bend 3 9 8 162.51970 -0.00034 + 17 Bend 3 1 4 124.50761 0.00051 + 18 Bend 4 5 6 88.40172 0.00012 + 19 Bend 4 5 7 87.87190 0.00009 + 20 Bend 4 5 8 110.19017 -0.00016 + 21 Bend 5 8 9 98.47994 -0.00077 + 22 Bend 5 8 10 116.81520 0.00008 + 23 Bend 5 8 11 116.55479 0.00006 + 24 Bend 6 5 7 114.90155 0.00002 + 25 Bend 6 5 8 120.91965 -0.00002 + 26 Bend 7 5 8 121.11040 -0.00001 + 27 Bend 9 8 10 103.31583 0.00030 + 28 Bend 9 8 11 102.22288 0.00026 + 29 Bend 10 8 11 115.33604 0.00000 + 30 Torsion 1 3 9 8 -4.04107 -0.00005 + 31 Torsion 1 4 5 6 -126.44282 -0.00002 + 32 Torsion 1 4 5 7 118.56138 -0.00003 + 33 Torsion 1 4 5 8 -3.93402 -0.00002 + 34 Torsion 2 1 3 9 172.08247 0.00007 + 35 Torsion 2 1 4 5 -170.14953 -0.00004 + 36 Torsion 3 9 8 5 8.65915 0.00004 + 37 Torsion 3 9 8 10 -111.60512 0.00013 + 38 Torsion 3 9 8 11 128.31413 -0.00008 + 39 Torsion 3 1 4 5 9.77330 0.00014 + 40 Torsion 4 5 8 9 -1.77755 -0.00002 + 41 Torsion 4 5 8 10 107.87311 -0.00009 + 42 Torsion 4 5 8 11 -110.06670 0.00011 + 43 Torsion 4 1 3 9 -7.84177 -0.00011 + 44 Torsion 6 5 8 9 98.91944 0.00002 + 45 Torsion 6 5 8 10 -151.42991 -0.00005 + 46 Torsion 6 5 8 11 -9.36971 0.00014 + 47 Torsion 7 5 8 9 -101.89756 -0.00002 + 48 Torsion 7 5 8 10 7.75310 -0.00009 + 49 Torsion 7 5 8 11 149.81329 0.00010 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.9D-01 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08132 -0.01065 + 2 Stretch 1 3 1.27281 0.07771 + 3 Stretch 1 4 1.25087 -0.13857 + 4 Stretch User001 3 9 1.24267 -0.43901 + 5 Stretch User002 4 5 1.97011 0.56859 + 6 Stretch 5 6 1.06903 -0.00362 + 7 Stretch 5 7 1.06937 -0.00352 + 8 Stretch 5 8 1.40214 -0.17561 + 9 Stretch User003 8 9 1.40140 0.52437 + 10 Stretch 8 10 1.07712 -0.00381 + 11 Stretch 8 11 1.07767 -0.00431 + 12 Bend 1 3 9 106.04723 0.11914 + 13 Bend 1 4 5 117.48253 -0.13669 + 14 Bend 2 1 3 116.74407 -0.06515 + 15 Bend 2 1 4 118.74828 0.07219 + 16 Bend 3 9 8 162.51970 0.10188 + 17 Bend 3 1 4 124.50761 -0.00704 + 18 Bend 4 5 6 88.40172 -0.05811 + 19 Bend 4 5 7 87.87190 -0.05029 + 20 Bend 4 5 8 110.19017 -0.01445 + 21 Bend 5 8 9 98.47994 -0.06287 + 22 Bend 5 8 10 116.81520 0.05124 + 23 Bend 5 8 11 116.55479 0.04860 + 24 Bend 6 5 7 114.90155 0.01030 + 25 Bend 6 5 8 120.91965 0.01598 + 26 Bend 7 5 8 121.11040 0.01616 + 27 Bend 9 8 10 103.31583 -0.05890 + 28 Bend 9 8 11 102.22288 -0.05623 + 29 Bend 10 8 11 115.33604 0.01556 + 30 Torsion 1 3 9 8 -4.04107 -0.00815 + 31 Torsion 1 4 5 6 -126.44282 0.00860 + 32 Torsion 1 4 5 7 118.56138 -0.00728 + 33 Torsion 1 4 5 8 -3.93402 -0.00128 + 34 Torsion 2 1 3 9 172.08247 -0.00873 + 35 Torsion 2 1 4 5 -170.14953 -0.01235 + 36 Torsion 3 9 8 5 8.65915 0.00692 + 37 Torsion 3 9 8 10 -111.60512 -0.00709 + 38 Torsion 3 9 8 11 128.31413 0.02108 + 39 Torsion 3 1 4 5 9.77330 -0.00636 + 40 Torsion 4 5 8 9 -1.77755 0.01240 + 41 Torsion 4 5 8 10 107.87311 -0.07628 + 42 Torsion 4 5 8 11 -110.06670 0.09835 + 43 Torsion 4 1 3 9 -7.84177 -0.01470 + 44 Torsion 6 5 8 9 98.91944 -0.06304 + 45 Torsion 6 5 8 10 -151.42991 -0.15172 + 46 Torsion 6 5 8 11 -9.36971 0.02291 + 47 Torsion 7 5 8 9 -101.89756 0.07796 + 48 Torsion 7 5 8 10 7.75310 -0.01072 + 49 Torsion 7 5 8 11 149.81329 0.16391 + + Search mode= 1 eval=-1.0D-01 grad= 4.5D-04 step= 4.4D-03 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68862107 0.48838873 -1.13059732 + 2 H 1.0000 1.13028295 0.75800435 -2.08062103 + 3 O 8.0000 0.35113497 1.44798568 -0.36057678 + 4 O 8.0000 0.53987387 -0.72509121 -0.85737212 + 5 C 6.0000 -0.52874667 -1.17434602 0.73767416 + 6 H 1.0000 0.29383185 -1.76280580 1.08397884 + 7 H 1.0000 -1.20688346 -1.68682565 0.08876085 + 8 C 6.0000 -0.91063361 -0.00352853 1.40722069 + 9 H 1.0000 -0.26980813 0.93109865 0.57893866 + 10 H 1.0000 -1.94900705 0.27540907 1.34182896 + 11 H 1.0000 -0.44602347 0.17746965 2.36261738 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.4787923803 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3324181484 0.6398442896 -0.5334741154 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 118.6s + + + Starting SCF solution at 118.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239584360756 + One-electron energy = -714.072018273985 + Two-electron energy = 271.353641532936 + Nuclear repulsion energy = 177.478792380293 + + Time for solution = 8.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.301305 0.922921 -2.136519 -0.000036 0.000821 -0.000946 + 2 H 2.135925 1.432421 -3.931804 0.000194 -0.000073 -0.000197 + 3 O 0.663549 2.736296 -0.681391 -0.000165 0.000810 0.000031 + 4 O 1.020214 -1.370224 -1.620198 0.000130 -0.001573 0.000341 + 5 C -0.999186 -2.219192 1.394002 0.000277 0.000007 -0.000394 + 6 H 0.555262 -3.331220 2.048423 -0.000110 -0.000107 0.000070 + 7 H -2.280679 -3.187638 0.167734 -0.000043 -0.000044 0.000086 + 8 C -1.720848 -0.006668 2.659262 -0.000249 0.000985 -0.000194 + 9 H -0.509863 1.759521 1.094035 0.000161 -0.000242 0.001011 + 10 H -3.683089 0.520448 2.535689 -0.000039 -0.000327 0.000128 + 11 H -0.842862 0.335369 4.464699 -0.000120 -0.000254 0.000064 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -265.23958436 -9.2D-06 0.00128 0.00028 0.00203 0.00472 136.5 + ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08181 0.00023 + 2 Stretch 1 3 1.27580 0.00087 + 3 Stretch 1 4 1.25272 0.00128 + 4 Stretch User001 3 9 1.23913 0.00069 + 5 Stretch User002 4 5 1.97179 0.00001 + 6 Stretch 5 6 1.06904 0.00000 + 7 Stretch 5 7 1.06939 0.00000 + 8 Stretch 5 8 1.40176 0.00060 + 9 Stretch User003 8 9 1.40365 -0.00003 + 10 Stretch 8 10 1.07717 -0.00005 + 11 Stretch 8 11 1.07769 -0.00004 + 12 Bend 1 3 9 106.04734 -0.00006 + 13 Bend 1 4 5 117.48317 -0.00022 + 14 Bend 2 1 3 116.78074 0.00017 + 15 Bend 2 1 4 118.77909 0.00003 + 16 Bend 3 9 8 162.54354 -0.00009 + 17 Bend 3 1 4 124.44010 -0.00020 + 18 Bend 4 5 6 88.30680 -0.00011 + 19 Bend 4 5 7 87.82184 -0.00013 + 20 Bend 4 5 8 110.10408 0.00035 + 21 Bend 5 8 9 98.62231 0.00021 + 22 Bend 5 8 10 116.73812 -0.00009 + 23 Bend 5 8 11 116.50492 -0.00012 + 24 Bend 6 5 7 114.87968 0.00000 + 25 Bend 6 5 8 120.97490 -0.00003 + 26 Bend 7 5 8 121.15475 -0.00002 + 27 Bend 9 8 10 103.40599 0.00002 + 28 Bend 9 8 11 102.38484 -0.00001 + 29 Bend 10 8 11 115.20869 0.00006 + 30 Torsion 1 3 9 8 -3.96529 0.00000 + 31 Torsion 1 4 5 6 -126.39340 -0.00003 + 32 Torsion 1 4 5 7 118.62505 -0.00005 + 33 Torsion 1 4 5 8 -3.88147 -0.00004 + 34 Torsion 2 1 3 9 172.11621 0.00005 + 35 Torsion 2 1 4 5 -170.21690 -0.00004 + 36 Torsion 3 9 8 5 8.57193 0.00005 + 37 Torsion 3 9 8 10 -111.68936 0.00007 + 38 Torsion 3 9 8 11 128.26986 0.00000 + 39 Torsion 3 1 4 5 9.68218 0.00006 + 40 Torsion 4 5 8 9 -1.77665 -0.00002 + 41 Torsion 4 5 8 10 108.03730 0.00010 + 42 Torsion 4 5 8 11 -110.32017 -0.00010 + 43 Torsion 4 1 3 9 -7.78471 -0.00005 + 44 Torsion 6 5 8 9 98.76883 0.00006 + 45 Torsion 6 5 8 10 -151.41722 0.00018 + 46 Torsion 6 5 8 11 -9.77469 -0.00001 + 47 Torsion 7 5 8 9 -101.79630 -0.00008 + 48 Torsion 7 5 8 10 8.01765 0.00003 + 49 Torsion 7 5 8 11 149.66018 -0.00016 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.8D-01 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08181 -0.01335 + 2 Stretch 1 3 1.27580 0.07079 + 3 Stretch 1 4 1.25272 -0.14827 + 4 Stretch User001 3 9 1.23913 -0.46991 + 5 Stretch User002 4 5 1.97179 0.55561 + 6 Stretch 5 6 1.06904 -0.00329 + 7 Stretch 5 7 1.06939 -0.00313 + 8 Stretch 5 8 1.40176 -0.17968 + 9 Stretch User003 8 9 1.40365 0.52560 + 10 Stretch 8 10 1.07717 -0.00160 + 11 Stretch 8 11 1.07769 -0.00284 + 12 Bend 1 3 9 106.04734 0.11283 + 13 Bend 1 4 5 117.48317 -0.11338 + 14 Bend 2 1 3 116.78074 -0.06384 + 15 Bend 2 1 4 118.77909 0.07383 + 16 Bend 3 9 8 162.54354 0.10154 + 17 Bend 3 1 4 124.44010 -0.01000 + 18 Bend 4 5 6 88.30680 -0.07264 + 19 Bend 4 5 7 87.82184 -0.05337 + 20 Bend 4 5 8 110.10408 -0.05119 + 21 Bend 5 8 9 98.62231 -0.03546 + 22 Bend 5 8 10 116.73812 0.03193 + 23 Bend 5 8 11 116.50492 0.03741 + 24 Bend 6 5 7 114.87968 0.00494 + 25 Bend 6 5 8 120.97490 0.02898 + 26 Bend 7 5 8 121.15475 0.02657 + 27 Bend 9 8 10 103.40599 -0.02811 + 28 Bend 9 8 11 102.38484 -0.00533 + 29 Bend 10 8 11 115.20869 -0.02335 + 30 Torsion 1 3 9 8 -3.96529 0.01400 + 31 Torsion 1 4 5 6 -126.39340 0.02568 + 32 Torsion 1 4 5 7 118.62505 0.01399 + 33 Torsion 1 4 5 8 -3.88147 0.01676 + 34 Torsion 2 1 3 9 172.11621 -0.00084 + 35 Torsion 2 1 4 5 -170.21690 -0.02826 + 36 Torsion 3 9 8 5 8.57193 -0.02066 + 37 Torsion 3 9 8 10 -111.68936 -0.03322 + 38 Torsion 3 9 8 11 128.26986 0.00562 + 39 Torsion 3 1 4 5 9.68218 -0.03417 + 40 Torsion 4 5 8 9 -1.77665 0.01176 + 41 Torsion 4 5 8 10 108.03730 -0.03115 + 42 Torsion 4 5 8 11 -110.32017 0.02617 + 43 Torsion 4 1 3 9 -7.78471 0.00483 + 44 Torsion 6 5 8 9 98.76883 -0.10068 + 45 Torsion 6 5 8 10 -151.41722 -0.14359 + 46 Torsion 6 5 8 11 -9.77469 -0.08627 + 47 Torsion 7 5 8 9 -101.79630 0.10117 + 48 Torsion 7 5 8 10 8.01765 0.05826 + 49 Torsion 7 5 8 11 149.66018 0.11558 + + Search mode= 1 eval=-1.2D-01 grad=-6.6D-04 step=-5.7D-03 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68823476 0.48850379 -1.12854340 + 2 H 1.0000 1.12939909 0.75730931 -2.07868325 + 3 O 8.0000 0.35137634 1.44801950 -0.36071591 + 4 O 8.0000 0.53736225 -0.72396626 -0.85533024 + 5 C 6.0000 -0.52843835 -1.17499255 0.73709518 + 6 H 1.0000 0.29470641 -1.76297373 1.08293713 + 7 H 1.0000 -1.20659813 -1.68771078 0.08835589 + 8 C 6.0000 -0.90962306 -0.00308617 1.40578301 + 9 H 1.0000 -0.27016829 0.92973445 0.57874928 + 10 H 1.0000 -1.94800563 0.27633347 1.34077349 + 11 H 1.0000 -0.44560308 0.17858788 2.36143111 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.5985442520 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3111985042 0.6543307345 -0.5079522589 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 137.0s + + + Starting SCF solution at 137.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239587742152 + One-electron energy = -714.306062119117 + Two-electron energy = 271.467930124983 + Nuclear repulsion energy = 177.598544251982 + + Time for solution = 6.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300575 0.923138 -2.132638 -0.000188 0.000189 0.000367 + 2 H 2.134255 1.431107 -3.928142 -0.000093 0.000067 0.000061 + 3 O 0.664005 2.736360 -0.681654 -0.000165 -0.000403 -0.000507 + 4 O 1.015467 -1.368098 -1.616340 0.000185 0.000244 -0.000017 + 5 C -0.998604 -2.220414 1.392908 -0.000344 -0.000091 0.000477 + 6 H 0.556914 -3.331537 2.046454 0.000038 0.000000 -0.000104 + 7 H -2.280140 -3.189311 0.166968 0.000058 0.000038 -0.000098 + 8 C -1.718938 -0.005832 2.656545 -0.000067 0.000213 -0.000413 + 9 H -0.510544 1.756943 1.093678 0.000718 -0.000023 0.000080 + 10 H -3.681197 0.522195 2.533695 -0.000029 -0.000153 0.000093 + 11 H -0.842068 0.337482 4.462458 -0.000113 -0.000082 0.000062 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -265.23958774 -3.4D-06 0.00058 0.00011 0.00198 0.00475 153.3 + ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08150 -0.00007 + 2 Stretch 1 3 1.27425 -0.00058 + 3 Stretch 1 4 1.25199 -0.00014 + 4 Stretch User001 3 9 1.23997 -0.00011 + 5 Stretch User002 4 5 1.96855 0.00008 + 6 Stretch 5 6 1.06906 0.00000 + 7 Stretch 5 7 1.06941 0.00000 + 8 Stretch 5 8 1.40207 -0.00023 + 9 Stretch User003 8 9 1.40109 0.00015 + 10 Stretch 8 10 1.07728 -0.00002 + 11 Stretch 8 11 1.07777 -0.00001 + 12 Bend 1 3 9 105.92086 0.00007 + 13 Bend 1 4 5 117.62318 0.00004 + 14 Bend 2 1 3 116.74764 -0.00009 + 15 Bend 2 1 4 118.78827 0.00001 + 16 Bend 3 9 8 162.60846 0.00002 + 17 Bend 3 1 4 124.46361 0.00008 + 18 Bend 4 5 6 88.32851 0.00002 + 19 Bend 4 5 7 87.84840 0.00004 + 20 Bend 4 5 8 109.96798 -0.00014 + 21 Bend 5 8 9 98.67817 -0.00007 + 22 Bend 5 8 10 116.74812 -0.00002 + 23 Bend 5 8 11 116.53408 -0.00001 + 24 Bend 6 5 7 114.88668 -0.00003 + 25 Bend 6 5 8 120.98108 0.00003 + 26 Bend 7 5 8 121.17457 0.00002 + 27 Bend 9 8 10 103.39191 0.00007 + 28 Bend 9 8 11 102.39627 0.00007 + 29 Bend 10 8 11 115.13660 -0.00001 + 30 Torsion 1 3 9 8 -3.90260 -0.00003 + 31 Torsion 1 4 5 6 -126.27248 -0.00003 + 32 Torsion 1 4 5 7 118.74148 0.00000 + 33 Torsion 1 4 5 8 -3.77177 -0.00001 + 34 Torsion 2 1 3 9 172.06791 -0.00002 + 35 Torsion 2 1 4 5 -170.20689 0.00004 + 36 Torsion 3 9 8 5 8.48460 0.00003 + 37 Torsion 3 9 8 10 -111.80337 0.00006 + 38 Torsion 3 9 8 11 128.23605 0.00002 + 39 Torsion 3 1 4 5 9.53341 0.00003 + 40 Torsion 4 5 8 9 -1.79337 0.00001 + 41 Torsion 4 5 8 10 108.04051 0.00004 + 42 Torsion 4 5 8 11 -110.39203 -0.00002 + 43 Torsion 4 1 3 9 -7.67721 -0.00001 + 44 Torsion 6 5 8 9 98.69018 -0.00003 + 45 Torsion 6 5 8 10 -151.47594 -0.00001 + 46 Torsion 6 5 8 11 -9.90847 -0.00007 + 47 Torsion 7 5 8 9 -101.76367 0.00005 + 48 Torsion 7 5 8 10 8.07020 0.00008 + 49 Torsion 7 5 8 11 149.63767 0.00002 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08150 -0.01488 + 2 Stretch 1 3 1.27425 0.05273 + 3 Stretch 1 4 1.25199 -0.14735 + 4 Stretch User001 3 9 1.23997 -0.46825 + 5 Stretch User002 4 5 1.96855 0.56300 + 6 Stretch 5 6 1.06906 -0.00356 + 7 Stretch 5 7 1.06941 -0.00298 + 8 Stretch 5 8 1.40207 -0.18402 + 9 Stretch User003 8 9 1.40109 0.53559 + 10 Stretch 8 10 1.07728 -0.00295 + 11 Stretch 8 11 1.07777 -0.00354 + 12 Bend 1 3 9 105.92086 0.13033 + 13 Bend 1 4 5 117.62318 -0.12823 + 14 Bend 2 1 3 116.74764 -0.06346 + 15 Bend 2 1 4 118.78827 0.07103 + 16 Bend 3 9 8 162.60846 0.08727 + 17 Bend 3 1 4 124.46361 -0.00749 + 18 Bend 4 5 6 88.32851 -0.07013 + 19 Bend 4 5 7 87.84840 -0.05125 + 20 Bend 4 5 8 109.96798 -0.03633 + 21 Bend 5 8 9 98.67817 -0.04620 + 22 Bend 5 8 10 116.74812 0.02518 + 23 Bend 5 8 11 116.53408 0.02770 + 24 Bend 6 5 7 114.88668 -0.00044 + 25 Bend 6 5 8 120.98108 0.03017 + 26 Bend 7 5 8 121.17457 0.02324 + 27 Bend 9 8 10 103.39191 -0.01803 + 28 Bend 9 8 11 102.39627 -0.00095 + 29 Bend 10 8 11 115.13660 -0.00968 + 30 Torsion 1 3 9 8 -3.90260 -0.00479 + 31 Torsion 1 4 5 6 -126.27248 -0.00581 + 32 Torsion 1 4 5 7 118.74148 -0.01178 + 33 Torsion 1 4 5 8 -3.77177 -0.00923 + 34 Torsion 2 1 3 9 172.06791 0.00504 + 35 Torsion 2 1 4 5 -170.20689 -0.02104 + 36 Torsion 3 9 8 5 8.48460 0.00251 + 37 Torsion 3 9 8 10 -111.80337 -0.00201 + 38 Torsion 3 9 8 11 128.23605 0.01606 + 39 Torsion 3 1 4 5 9.53341 0.00158 + 40 Torsion 4 5 8 9 -1.79337 0.01634 + 41 Torsion 4 5 8 10 108.04051 -0.02342 + 42 Torsion 4 5 8 11 -110.39203 0.03504 + 43 Torsion 4 1 3 9 -7.67721 -0.01748 + 44 Torsion 6 5 8 9 98.69018 -0.08226 + 45 Torsion 6 5 8 10 -151.47594 -0.12202 + 46 Torsion 6 5 8 11 -9.90847 -0.06356 + 47 Torsion 7 5 8 9 -101.76367 0.09459 + 48 Torsion 7 5 8 10 8.07020 0.05483 + 49 Torsion 7 5 8 11 149.63767 0.11329 + + Search mode= 1 eval=-1.3D-01 grad= 2.4D-04 step= 1.9D-03 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68850092 0.48844167 -1.12870406 + 2 H 1.0000 1.12982754 0.75756021 -2.07879149 + 3 O 8.0000 0.35113408 1.44807412 -0.35982662 + 4 O 8.0000 0.53707171 -0.72407913 -0.85629139 + 5 C 6.0000 -0.52855098 -1.17525669 0.73718107 + 6 H 1.0000 0.29492686 -1.76271772 1.08310311 + 7 H 1.0000 -1.20664376 -1.68807387 0.08847849 + 8 C 6.0000 -0.91003277 -0.00383516 1.40614237 + 9 H 1.0000 -0.27053255 0.92909295 0.57907812 + 10 H 1.0000 -1.94796950 0.27705295 1.34047605 + 11 H 1.0000 -0.44508925 0.17949958 2.36100665 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.5702403856 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.3017300967 0.6434005397 -0.5062139822 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 153.7s + + + Starting SCF solution at 153.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239589323401 + One-electron energy = -714.251428266995 + Two-electron energy = 271.441598557983 + Nuclear repulsion energy = 177.570240385611 + + Time for solution = 7.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.301078 0.923021 -2.132941 0.000147 -0.000147 -0.000087 + 2 H 2.135064 1.431581 -3.928346 -0.000075 -0.000028 -0.000066 + 3 O 0.663547 2.736463 -0.679974 -0.000343 0.000274 -0.000103 + 4 O 1.014918 -1.368311 -1.618156 0.000053 -0.000005 0.000068 + 5 C -0.998817 -2.220913 1.393070 -0.000079 -0.000167 0.000051 + 6 H 0.557331 -3.331053 2.046768 0.000013 0.000004 -0.000027 + 7 H -2.280226 -3.189997 0.167200 0.000023 0.000031 -0.000060 + 8 C -1.719713 -0.007247 2.657224 -0.000097 0.000304 -0.000329 + 9 H -0.511232 1.755731 1.094299 0.000473 -0.000192 0.000432 + 10 H -3.681129 0.523554 2.533132 -0.000031 -0.000072 0.000075 + 11 H -0.841097 0.339205 4.461656 -0.000085 -0.000002 0.000047 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -265.23958932 -1.6D-06 0.00022 0.00004 0.00081 0.00182 170.5 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08160 0.00002 + 2 Stretch 1 3 1.27510 0.00022 + 3 Stretch 1 4 1.25194 0.00000 + 4 Stretch User001 3 9 1.23990 0.00009 + 5 Stretch User002 4 5 1.96933 -0.00001 + 6 Stretch 5 6 1.06906 0.00000 + 7 Stretch 5 7 1.06940 0.00001 + 8 Stretch 5 8 1.40188 0.00012 + 9 Stretch User003 8 9 1.40120 -0.00008 + 10 Stretch 8 10 1.07728 0.00001 + 11 Stretch 8 11 1.07775 0.00000 + 12 Bend 1 3 9 105.91779 -0.00004 + 13 Bend 1 4 5 117.60692 0.00002 + 14 Bend 2 1 3 116.76775 0.00003 + 15 Bend 2 1 4 118.78150 -0.00001 + 16 Bend 3 9 8 162.64629 -0.00002 + 17 Bend 3 1 4 124.45013 -0.00001 + 18 Bend 4 5 6 88.33287 -0.00002 + 19 Bend 4 5 7 87.83042 -0.00002 + 20 Bend 4 5 8 109.99405 0.00002 + 21 Bend 5 8 9 98.65567 0.00003 + 22 Bend 5 8 10 116.80612 -0.00001 + 23 Bend 5 8 11 116.58526 0.00000 + 24 Bend 6 5 7 114.91032 0.00000 + 25 Bend 6 5 8 120.95604 0.00000 + 26 Bend 7 5 8 121.17297 0.00001 + 27 Bend 9 8 10 103.30577 0.00001 + 28 Bend 9 8 11 102.28673 0.00000 + 29 Bend 10 8 11 115.16960 -0.00002 + 30 Torsion 1 3 9 8 -3.85735 -0.00004 + 31 Torsion 1 4 5 6 -126.18302 -0.00001 + 32 Torsion 1 4 5 7 118.80660 -0.00001 + 33 Torsion 1 4 5 8 -3.70248 -0.00002 + 34 Torsion 2 1 3 9 172.06086 -0.00004 + 35 Torsion 2 1 4 5 -170.24147 0.00005 + 36 Torsion 3 9 8 5 8.44822 0.00003 + 37 Torsion 3 9 8 10 -111.86677 0.00002 + 38 Torsion 3 9 8 11 128.21370 0.00004 + 39 Torsion 3 1 4 5 9.46004 0.00000 + 40 Torsion 4 5 8 9 -1.81803 0.00000 + 41 Torsion 4 5 8 10 107.92155 0.00003 + 42 Torsion 4 5 8 11 -110.29284 -0.00002 + 43 Torsion 4 1 3 9 -7.64612 0.00001 + 44 Torsion 6 5 8 9 98.67663 -0.00001 + 45 Torsion 6 5 8 10 -151.58379 0.00002 + 46 Torsion 6 5 8 11 -9.79818 -0.00003 + 47 Torsion 7 5 8 9 -101.78257 0.00001 + 48 Torsion 7 5 8 10 7.95701 0.00004 + 49 Torsion 7 5 8 11 149.74262 -0.00001 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08160 -0.01493 + 2 Stretch 1 3 1.27510 0.04904 + 3 Stretch 1 4 1.25194 -0.14581 + 4 Stretch User001 3 9 1.23990 -0.46558 + 5 Stretch User002 4 5 1.96933 0.56127 + 6 Stretch 5 6 1.06906 -0.00356 + 7 Stretch 5 7 1.06940 -0.00332 + 8 Stretch 5 8 1.40188 -0.18720 + 9 Stretch User003 8 9 1.40120 0.53216 + 10 Stretch 8 10 1.07728 -0.00342 + 11 Stretch 8 11 1.07775 -0.00389 + 12 Bend 1 3 9 105.91779 0.12886 + 13 Bend 1 4 5 117.60692 -0.12895 + 14 Bend 2 1 3 116.76775 -0.06192 + 15 Bend 2 1 4 118.78150 0.07020 + 16 Bend 3 9 8 162.64629 0.09306 + 17 Bend 3 1 4 124.45013 -0.00819 + 18 Bend 4 5 6 88.33287 -0.06645 + 19 Bend 4 5 7 87.83042 -0.05120 + 20 Bend 4 5 8 109.99405 -0.03301 + 21 Bend 5 8 9 98.65567 -0.05087 + 22 Bend 5 8 10 116.80612 0.03429 + 23 Bend 5 8 11 116.58526 0.03492 + 24 Bend 6 5 7 114.91032 0.00307 + 25 Bend 6 5 8 120.95604 0.02579 + 26 Bend 7 5 8 121.17297 0.02198 + 27 Bend 9 8 10 103.30577 -0.03242 + 28 Bend 9 8 11 102.28673 -0.01933 + 29 Bend 10 8 11 115.16960 -0.00199 + 30 Torsion 1 3 9 8 -3.85735 0.00639 + 31 Torsion 1 4 5 6 -126.18302 0.01003 + 32 Torsion 1 4 5 7 118.80660 0.00073 + 33 Torsion 1 4 5 8 -3.70248 0.00400 + 34 Torsion 2 1 3 9 172.06086 0.00741 + 35 Torsion 2 1 4 5 -170.24147 -0.03103 + 36 Torsion 3 9 8 5 8.44822 -0.00590 + 37 Torsion 3 9 8 10 -111.86677 -0.01409 + 38 Torsion 3 9 8 11 128.21370 0.00835 + 39 Torsion 3 1 4 5 9.46004 -0.01084 + 40 Torsion 4 5 8 9 -1.81803 0.01158 + 41 Torsion 4 5 8 10 107.92155 -0.04473 + 42 Torsion 4 5 8 11 -110.29284 0.05209 + 43 Torsion 4 1 3 9 -7.64612 -0.01277 + 44 Torsion 6 5 8 9 98.67663 -0.08220 + 45 Torsion 6 5 8 10 -151.58379 -0.13851 + 46 Torsion 6 5 8 11 -9.79818 -0.04169 + 47 Torsion 7 5 8 9 -101.78257 0.08812 + 48 Torsion 7 5 8 10 7.95701 0.03181 + 49 Torsion 7 5 8 11 149.74262 0.12863 + + Search mode= 1 eval=-1.3D-01 grad=-1.2D-04 step=-9.1D-04 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68821214 0.48864767 -1.12844871 + 2 H 1.0000 1.13061296 0.75805215 -2.07795262 + 3 O 8.0000 0.35126032 1.44786413 -0.35945035 + 4 O 8.0000 0.53563822 -0.72410381 -0.85675701 + 5 C 6.0000 -0.52842105 -1.17541640 0.73698666 + 6 H 1.0000 0.29529894 -1.76239348 1.08316220 + 7 H 1.0000 -1.20673935 -1.68878579 0.08899789 + 8 C 6.0000 -0.91022059 -0.00431487 1.40610685 + 9 H 1.0000 -0.27103469 0.92815423 0.57928317 + 10 H 1.0000 -1.94778573 0.27764876 1.33978613 + 11 H 1.0000 -0.44417887 0.18040633 2.36013808 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.5854170985 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2811620866 0.6362010432 -0.5071556631 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 170.9s + + + Starting SCF solution at 171.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239590239022 + One-electron energy = -714.281137659560 + Two-electron energy = 271.456130321996 + Nuclear repulsion energy = 177.585417098541 + + Time for solution = 7.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300532 0.923410 -2.132459 0.000038 0.000120 0.000031 + 2 H 2.136549 1.432511 -3.926761 -0.000066 0.000041 -0.000031 + 3 O 0.663786 2.736066 -0.679263 -0.000264 0.000065 -0.000221 + 4 O 1.012209 -1.368358 -1.619036 0.000039 -0.000102 0.000088 + 5 C -0.998571 -2.221215 1.392703 -0.000076 -0.000062 0.000077 + 6 H 0.558034 -3.330441 2.046880 0.000008 0.000023 0.000013 + 7 H -2.280407 -3.191342 0.168182 0.000017 0.000050 -0.000049 + 8 C -1.720068 -0.008154 2.657157 -0.000239 -0.000072 -0.000177 + 9 H -0.512181 1.753957 1.094686 0.000532 -0.000170 0.000307 + 10 H -3.680781 0.524680 2.531829 0.000004 0.000026 -0.000020 + 11 H -0.839376 0.340919 4.460014 0.000007 0.000082 -0.000018 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -265.23959024 -9.2D-07 0.00012 0.00003 0.00104 0.00271 187.7 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08160 0.00001 + 2 Stretch 1 3 1.27475 -0.00008 + 3 Stretch 1 4 1.25214 0.00012 + 4 Stretch User001 3 9 1.24039 0.00002 + 5 Stretch User002 4 5 1.96874 0.00000 + 6 Stretch 5 6 1.06906 0.00000 + 7 Stretch 5 7 1.06937 0.00000 + 8 Stretch 5 8 1.40177 -0.00005 + 9 Stretch User003 8 9 1.40060 -0.00001 + 10 Stretch 8 10 1.07724 0.00000 + 11 Stretch 8 11 1.07773 0.00000 + 12 Bend 1 3 9 105.89518 -0.00002 + 13 Bend 1 4 5 117.61562 -0.00002 + 14 Bend 2 1 3 116.76097 -0.00001 + 15 Bend 2 1 4 118.78771 0.00003 + 16 Bend 3 9 8 162.68211 0.00005 + 17 Bend 3 1 4 124.45078 -0.00001 + 18 Bend 4 5 6 88.37018 0.00001 + 19 Bend 4 5 7 87.84224 0.00000 + 20 Bend 4 5 8 110.00550 -0.00002 + 21 Bend 5 8 9 98.63374 0.00003 + 22 Bend 5 8 10 116.84795 0.00002 + 23 Bend 5 8 11 116.61324 0.00001 + 24 Bend 6 5 7 114.92144 0.00001 + 25 Bend 6 5 8 120.93065 -0.00001 + 26 Bend 7 5 8 121.16772 0.00000 + 27 Bend 9 8 10 103.23536 -0.00002 + 28 Bend 9 8 11 102.18810 -0.00002 + 29 Bend 10 8 11 115.22291 -0.00001 + 30 Torsion 1 3 9 8 -3.74332 -0.00003 + 31 Torsion 1 4 5 6 -126.05849 0.00000 + 32 Torsion 1 4 5 7 118.92263 -0.00001 + 33 Torsion 1 4 5 8 -3.58775 -0.00001 + 34 Torsion 2 1 3 9 172.11063 -0.00003 + 35 Torsion 2 1 4 5 -170.36112 0.00004 + 36 Torsion 3 9 8 5 8.36554 0.00004 + 37 Torsion 3 9 8 10 -111.96433 0.00002 + 38 Torsion 3 9 8 11 128.12397 0.00005 + 39 Torsion 3 1 4 5 9.36188 0.00002 + 40 Torsion 4 5 8 9 -1.86277 0.00000 + 41 Torsion 4 5 8 10 107.79566 -0.00001 + 42 Torsion 4 5 8 11 -110.21912 0.00001 + 43 Torsion 4 1 3 9 -7.61748 -0.00001 + 44 Torsion 6 5 8 9 98.67450 -0.00001 + 45 Torsion 6 5 8 10 -151.66707 -0.00001 + 46 Torsion 6 5 8 11 -9.68185 0.00001 + 47 Torsion 7 5 8 9 -101.84750 0.00002 + 48 Torsion 7 5 8 10 7.81093 0.00001 + 49 Torsion 7 5 8 11 149.79615 0.00003 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08160 -0.01485 + 2 Stretch 1 3 1.27475 0.04839 + 3 Stretch 1 4 1.25214 -0.14502 + 4 Stretch User001 3 9 1.24039 -0.46505 + 5 Stretch User002 4 5 1.96874 0.56116 + 6 Stretch 5 6 1.06906 -0.00358 + 7 Stretch 5 7 1.06937 -0.00337 + 8 Stretch 5 8 1.40177 -0.18765 + 9 Stretch User003 8 9 1.40060 0.53135 + 10 Stretch 8 10 1.07724 -0.00343 + 11 Stretch 8 11 1.07773 -0.00391 + 12 Bend 1 3 9 105.89518 0.12802 + 13 Bend 1 4 5 117.61562 -0.12890 + 14 Bend 2 1 3 116.76097 -0.06234 + 15 Bend 2 1 4 118.78771 0.07077 + 16 Bend 3 9 8 162.68211 0.09450 + 17 Bend 3 1 4 124.45078 -0.00834 + 18 Bend 4 5 6 88.37018 -0.06565 + 19 Bend 4 5 7 87.84224 -0.05118 + 20 Bend 4 5 8 110.00550 -0.03327 + 21 Bend 5 8 9 98.63374 -0.05099 + 22 Bend 5 8 10 116.84795 0.03534 + 23 Bend 5 8 11 116.61324 0.03556 + 24 Bend 6 5 7 114.92144 0.00358 + 25 Bend 6 5 8 120.93065 0.02518 + 26 Bend 7 5 8 121.16772 0.02209 + 27 Bend 9 8 10 103.23536 -0.03408 + 28 Bend 9 8 11 102.18810 -0.02164 + 29 Bend 10 8 11 115.22291 -0.00138 + 30 Torsion 1 3 9 8 -3.74332 0.00772 + 31 Torsion 1 4 5 6 -126.05849 0.01221 + 32 Torsion 1 4 5 7 118.92263 0.00251 + 33 Torsion 1 4 5 8 -3.58775 0.00574 + 34 Torsion 2 1 3 9 172.11063 0.00765 + 35 Torsion 2 1 4 5 -170.36112 -0.03203 + 36 Torsion 3 9 8 5 8.36554 -0.00643 + 37 Torsion 3 9 8 10 -111.96433 -0.01528 + 38 Torsion 3 9 8 11 128.12397 0.00790 + 39 Torsion 3 1 4 5 9.36188 -0.01211 + 40 Torsion 4 5 8 9 -1.86277 0.01076 + 41 Torsion 4 5 8 10 107.79566 -0.04726 + 42 Torsion 4 5 8 11 -110.21912 0.05385 + 43 Torsion 4 1 3 9 -7.61748 -0.01223 + 44 Torsion 6 5 8 9 98.67450 -0.08245 + 45 Torsion 6 5 8 10 -151.66707 -0.14047 + 46 Torsion 6 5 8 11 -9.68185 -0.03936 + 47 Torsion 7 5 8 9 -101.84750 0.08740 + 48 Torsion 7 5 8 10 7.81093 0.02938 + 49 Torsion 7 5 8 11 149.79615 0.13049 + + Search mode= 1 eval=-1.3D-01 grad=-1.5D-05 step=-1.2D-04 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68806364 0.48838740 -1.12786791 + 2 H 1.0000 1.13558685 0.75728635 -2.07502599 + 3 O 8.0000 0.35181449 1.44777443 -0.35787765 + 4 O 8.0000 0.52825690 -0.72361313 -0.86022561 + 5 C 6.0000 -0.52805562 -1.17560446 0.73642121 + 6 H 1.0000 0.29830757 -1.75973787 1.08123399 + 7 H 1.0000 -1.20695526 -1.69172551 0.09123986 + 8 C 6.0000 -0.91046134 -0.00456981 1.40585980 + 9 H 1.0000 -0.27248585 0.92792663 0.57904307 + 10 H 1.0000 -1.94804052 0.27765230 1.33998161 + 11 H 1.0000 -0.44338856 0.18198258 2.35906991 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.6175220900 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1906269940 0.6348603676 -0.5344239638 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 188.2s + + + Starting SCF solution at 188.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239591776014 + One-electron energy = -714.343437230160 + Two-electron energy = 271.486323364132 + Nuclear repulsion energy = 177.617522090014 + + Time for solution = 8.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300252 0.922918 -2.131361 0.000312 -0.001061 -0.000053 + 2 H 2.145948 1.431064 -3.921231 -0.000143 -0.000127 -0.000046 + 3 O 0.664833 2.735897 -0.676291 -0.000550 0.000391 0.000395 + 4 O 0.998261 -1.367431 -1.625591 -0.000007 0.000791 -0.000184 + 5 C -0.997880 -2.221570 1.391634 -0.000017 -0.000217 -0.000030 + 6 H 0.563720 -3.325422 2.043236 0.000077 0.000104 -0.000014 + 7 H -2.280815 -3.196898 0.172418 0.000030 0.000036 -0.000087 + 8 C -1.720522 -0.008636 2.656690 -0.000173 -0.000185 -0.000074 + 9 H -0.514924 1.753527 1.094233 0.000463 -0.000129 0.000181 + 10 H -3.681263 0.524687 2.532198 0.000003 0.000195 -0.000088 + 11 H -0.837883 0.343897 4.457996 0.000004 0.000201 -0.000002 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -265.23959178 -1.5D-06 0.00078 0.00015 0.00396 0.01395 206.1 + ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08152 -0.00005 + 2 Stretch 1 3 1.27529 0.00056 + 3 Stretch 1 4 1.25145 -0.00078 + 4 Stretch User001 3 9 1.24009 -0.00026 + 5 Stretch User002 4 5 1.96707 -0.00003 + 6 Stretch 5 6 1.06910 0.00000 + 7 Stretch 5 7 1.06937 0.00002 + 8 Stretch 5 8 1.40204 0.00010 + 9 Stretch User003 8 9 1.40007 -0.00022 + 10 Stretch 8 10 1.07729 0.00005 + 11 Stretch 8 11 1.07776 0.00003 + 12 Bend 1 3 9 105.87536 -0.00005 + 13 Bend 1 4 5 117.69095 0.00009 + 14 Bend 2 1 3 116.79660 0.00006 + 15 Bend 2 1 4 118.74614 -0.00008 + 16 Bend 3 9 8 162.70522 -0.00001 + 17 Bend 3 1 4 124.45642 0.00002 + 18 Bend 4 5 6 88.41060 0.00001 + 19 Bend 4 5 7 87.82822 -0.00003 + 20 Bend 4 5 8 110.00531 -0.00001 + 21 Bend 5 8 9 98.62916 -0.00003 + 22 Bend 5 8 10 116.89183 0.00005 + 23 Bend 5 8 11 116.65825 0.00007 + 24 Bend 6 5 7 114.93568 0.00002 + 25 Bend 6 5 8 120.87582 -0.00003 + 26 Bend 7 5 8 121.20076 0.00002 + 27 Bend 9 8 10 103.19579 -0.00004 + 28 Bend 9 8 11 102.09566 -0.00004 + 29 Bend 10 8 11 115.22261 -0.00005 + 30 Torsion 1 3 9 8 -3.13235 -0.00004 + 31 Torsion 1 4 5 6 -125.36671 0.00002 + 32 Torsion 1 4 5 7 119.60168 0.00000 + 33 Torsion 1 4 5 8 -2.93865 -0.00001 + 34 Torsion 2 1 3 9 172.32957 -0.00008 + 35 Torsion 2 1 4 5 -170.95624 0.00006 + 36 Torsion 3 9 8 5 7.83487 0.00001 + 37 Torsion 3 9 8 10 -112.52807 -0.00002 + 38 Torsion 3 9 8 11 127.61218 0.00006 + 39 Torsion 3 1 4 5 8.69711 -0.00002 + 40 Torsion 4 5 8 9 -2.07948 -0.00002 + 41 Torsion 4 5 8 10 107.54487 -0.00007 + 42 Torsion 4 5 8 11 -110.34014 0.00003 + 43 Torsion 4 1 3 9 -7.32994 0.00001 + 44 Torsion 6 5 8 9 98.48222 -0.00003 + 45 Torsion 6 5 8 10 -151.89343 -0.00008 + 46 Torsion 6 5 8 11 -9.77844 0.00002 + 47 Torsion 7 5 8 9 -102.06211 0.00002 + 48 Torsion 7 5 8 10 7.56224 -0.00003 + 49 Torsion 7 5 8 11 149.67723 0.00006 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08152 -0.01485 + 2 Stretch 1 3 1.27529 0.04841 + 3 Stretch 1 4 1.25145 -0.14503 + 4 Stretch User001 3 9 1.24009 -0.46504 + 5 Stretch User002 4 5 1.96707 0.56176 + 6 Stretch 5 6 1.06910 -0.00359 + 7 Stretch 5 7 1.06937 -0.00336 + 8 Stretch 5 8 1.40204 -0.18763 + 9 Stretch User003 8 9 1.40007 0.53130 + 10 Stretch 8 10 1.07729 -0.00342 + 11 Stretch 8 11 1.07776 -0.00391 + 12 Bend 1 3 9 105.87536 0.12810 + 13 Bend 1 4 5 117.69095 -0.12945 + 14 Bend 2 1 3 116.79660 -0.06249 + 15 Bend 2 1 4 118.74614 0.07094 + 16 Bend 3 9 8 162.70522 0.09438 + 17 Bend 3 1 4 124.45642 -0.00835 + 18 Bend 4 5 6 88.41060 -0.06583 + 19 Bend 4 5 7 87.82822 -0.05125 + 20 Bend 4 5 8 110.00531 -0.03328 + 21 Bend 5 8 9 98.62916 -0.05099 + 22 Bend 5 8 10 116.89183 0.03508 + 23 Bend 5 8 11 116.65825 0.03515 + 24 Bend 6 5 7 114.93568 0.00353 + 25 Bend 6 5 8 120.87582 0.02556 + 26 Bend 7 5 8 121.20076 0.02191 + 27 Bend 9 8 10 103.19579 -0.03364 + 28 Bend 9 8 11 102.09566 -0.02113 + 29 Bend 10 8 11 115.22261 -0.00157 + 30 Torsion 1 3 9 8 -3.13235 0.00419 + 31 Torsion 1 4 5 6 -125.36671 0.00741 + 32 Torsion 1 4 5 7 119.60168 -0.00222 + 33 Torsion 1 4 5 8 -2.93865 0.00124 + 34 Torsion 2 1 3 9 172.32957 0.00703 + 35 Torsion 2 1 4 5 -170.95624 -0.02692 + 36 Torsion 3 9 8 5 7.83487 -0.00263 + 37 Torsion 3 9 8 10 -112.52807 -0.01137 + 38 Torsion 3 9 8 11 127.61218 0.01150 + 39 Torsion 3 1 4 5 8.69711 -0.00694 + 40 Torsion 4 5 8 9 -2.07948 0.01186 + 41 Torsion 4 5 8 10 107.54487 -0.04580 + 42 Torsion 4 5 8 11 -110.34014 0.05455 + 43 Torsion 4 1 3 9 -7.32994 -0.01302 + 44 Torsion 6 5 8 9 98.48222 -0.08132 + 45 Torsion 6 5 8 10 -151.89343 -0.13898 + 46 Torsion 6 5 8 11 -9.77844 -0.03864 + 47 Torsion 7 5 8 9 -102.06211 0.08872 + 48 Torsion 7 5 8 10 7.56224 0.03106 + 49 Torsion 7 5 8 11 149.67723 0.13140 + + Search mode= 1 eval=-1.3D-01 grad= 1.2D-04 step= 8.9D-04 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68797467 0.48879326 -1.12834519 + 2 H 1.0000 1.13984647 0.75846622 -2.07327462 + 3 O 8.0000 0.35257103 1.44748742 -0.35826514 + 4 O 8.0000 0.52396267 -0.72386206 -0.86289408 + 5 C 6.0000 -0.52813367 -1.17543189 0.73663993 + 6 H 1.0000 0.29942393 -1.75828508 1.08083511 + 7 H 1.0000 -1.20778919 -1.69359492 0.09396090 + 8 C 6.0000 -0.91080537 -0.00465113 1.40594831 + 9 H 1.0000 -0.27293130 0.92853935 0.57787264 + 10 H 1.0000 -1.94867420 0.27635177 1.34074018 + 11 H 1.0000 -0.44280272 0.18194598 2.35863427 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.6078234460 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1390012941 0.6324679499 -0.5764553835 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 206.5s + + + Starting SCF solution at 206.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239594299249 + One-electron energy = -714.323312481228 + Two-electron energy = 271.475894735944 + Nuclear repulsion energy = 177.607823446035 + + Time for solution = 6.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300084 0.923685 -2.132263 0.000076 0.000202 0.000132 + 2 H 2.153997 1.433293 -3.917921 -0.000079 0.000056 -0.000017 + 3 O 0.666263 2.735355 -0.677023 -0.000160 -0.000098 -0.000148 + 4 O 0.990146 -1.367901 -1.630633 -0.000130 -0.000073 0.000042 + 5 C -0.998028 -2.221244 1.392048 -0.000010 -0.000006 0.000030 + 6 H 0.565829 -3.322677 2.042482 0.000040 0.000082 0.000031 + 7 H -2.282391 -3.200430 0.177560 0.000013 0.000000 0.000008 + 8 C -1.721173 -0.008789 2.656857 -0.000239 -0.000308 -0.000005 + 9 H -0.515765 1.754685 1.092021 0.000432 -0.000078 0.000106 + 10 H -3.682460 0.522229 2.533632 0.000037 0.000125 -0.000145 + 11 H -0.836776 0.343828 4.457172 0.000019 0.000097 -0.000034 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -265.23959430 -2.5D-06 0.00022 0.00005 0.00275 0.00811 222.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08157 0.00000 + 2 Stretch 1 3 1.27460 -0.00022 + 3 Stretch 1 4 1.25216 0.00011 + 4 Stretch User001 3 9 1.23972 -0.00009 + 5 Stretch User002 4 5 1.96706 -0.00004 + 6 Stretch 5 6 1.06913 0.00000 + 7 Stretch 5 7 1.06933 -0.00001 + 8 Stretch 5 8 1.40183 -0.00013 + 9 Stretch User003 8 9 1.40123 0.00002 + 10 Stretch 8 10 1.07721 0.00001 + 11 Stretch 8 11 1.07771 0.00000 + 12 Bend 1 3 9 105.91079 -0.00001 + 13 Bend 1 4 5 117.69513 -0.00001 + 14 Bend 2 1 3 116.75935 -0.00002 + 15 Bend 2 1 4 118.77711 0.00004 + 16 Bend 3 9 8 162.69053 0.00007 + 17 Bend 3 1 4 124.46300 -0.00001 + 18 Bend 4 5 6 88.44908 0.00004 + 19 Bend 4 5 7 87.84931 0.00001 + 20 Bend 4 5 8 110.03054 -0.00006 + 21 Bend 5 8 9 98.61465 0.00002 + 22 Bend 5 8 10 116.87031 0.00003 + 23 Bend 5 8 11 116.62347 0.00002 + 24 Bend 6 5 7 114.91651 0.00002 + 25 Bend 6 5 8 120.85710 -0.00002 + 26 Bend 7 5 8 121.20841 0.00001 + 27 Bend 9 8 10 103.24390 -0.00005 + 28 Bend 9 8 11 102.08800 -0.00004 + 29 Bend 10 8 11 115.26099 0.00000 + 30 Torsion 1 3 9 8 -2.73113 0.00000 + 31 Torsion 1 4 5 6 -124.97874 0.00004 + 32 Torsion 1 4 5 7 120.01195 0.00002 + 33 Torsion 1 4 5 8 -2.54999 0.00002 + 34 Torsion 2 1 3 9 172.55280 -0.00004 + 35 Torsion 2 1 4 5 -171.41304 0.00004 + 36 Torsion 3 9 8 5 7.49350 0.00003 + 37 Torsion 3 9 8 10 -112.85616 0.00001 + 38 Torsion 3 9 8 11 127.22666 0.00005 + 39 Torsion 3 1 4 5 8.31198 0.00001 + 40 Torsion 4 5 8 9 -2.20853 -0.00001 + 41 Torsion 4 5 8 10 107.45627 -0.00005 + 42 Torsion 4 5 8 11 -110.44056 0.00001 + 43 Torsion 4 1 3 9 -7.17728 -0.00002 + 44 Torsion 6 5 8 9 98.40973 -0.00002 + 45 Torsion 6 5 8 10 -151.92548 -0.00005 + 46 Torsion 6 5 8 11 -9.82231 0.00001 + 47 Torsion 7 5 8 9 -102.23858 0.00001 + 48 Torsion 7 5 8 10 7.42621 -0.00003 + 49 Torsion 7 5 8 11 149.52938 0.00003 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08157 -0.01485 + 2 Stretch 1 3 1.27460 0.04863 + 3 Stretch 1 4 1.25216 -0.14513 + 4 Stretch User001 3 9 1.23972 -0.46487 + 5 Stretch User002 4 5 1.96706 0.56202 + 6 Stretch 5 6 1.06913 -0.00360 + 7 Stretch 5 7 1.06933 -0.00334 + 8 Stretch 5 8 1.40183 -0.18758 + 9 Stretch User003 8 9 1.40123 0.53097 + 10 Stretch 8 10 1.07721 -0.00342 + 11 Stretch 8 11 1.07771 -0.00390 + 12 Bend 1 3 9 105.91079 0.12797 + 13 Bend 1 4 5 117.69513 -0.12960 + 14 Bend 2 1 3 116.75935 -0.06228 + 15 Bend 2 1 4 118.77711 0.07070 + 16 Bend 3 9 8 162.69053 0.09443 + 17 Bend 3 1 4 124.46300 -0.00835 + 18 Bend 4 5 6 88.44908 -0.06612 + 19 Bend 4 5 7 87.84931 -0.05149 + 20 Bend 4 5 8 110.03054 -0.03341 + 21 Bend 5 8 9 98.61465 -0.05099 + 22 Bend 5 8 10 116.87031 0.03523 + 23 Bend 5 8 11 116.62347 0.03529 + 24 Bend 6 5 7 114.91651 0.00372 + 25 Bend 6 5 8 120.85710 0.02584 + 26 Bend 7 5 8 121.20841 0.02192 + 27 Bend 9 8 10 103.24390 -0.03377 + 28 Bend 9 8 11 102.08800 -0.02103 + 29 Bend 10 8 11 115.26099 -0.00178 + 30 Torsion 1 3 9 8 -2.73113 0.00142 + 31 Torsion 1 4 5 6 -124.97874 0.00412 + 32 Torsion 1 4 5 7 120.01195 -0.00562 + 33 Torsion 1 4 5 8 -2.54999 -0.00199 + 34 Torsion 2 1 3 9 172.55280 0.00589 + 35 Torsion 2 1 4 5 -171.41304 -0.02294 + 36 Torsion 3 9 8 5 7.49350 0.00011 + 37 Torsion 3 9 8 10 -112.85616 -0.00872 + 38 Torsion 3 9 8 11 127.22666 0.01446 + 39 Torsion 3 1 4 5 8.31198 -0.00348 + 40 Torsion 4 5 8 9 -2.20853 0.01271 + 41 Torsion 4 5 8 10 107.45627 -0.04502 + 42 Torsion 4 5 8 11 -110.44056 0.05520 + 43 Torsion 4 1 3 9 -7.17728 -0.01354 + 44 Torsion 6 5 8 9 98.40973 -0.08079 + 45 Torsion 6 5 8 10 -151.92548 -0.13852 + 46 Torsion 6 5 8 11 -9.82231 -0.03829 + 47 Torsion 7 5 8 9 -102.23858 0.08998 + 48 Torsion 7 5 8 10 7.42621 0.03225 + 49 Torsion 7 5 8 11 149.52938 0.13247 + + Restricting large step in mode 2 eval= 2.0D-04 step=-1.4D-01 new=-1.0D-01 + Search mode= 1 eval=-1.3D-01 grad= 5.4D-05 step= 4.2D-04 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68821055 0.48827553 -1.12899912 + 2 H 1.0000 1.15029732 0.75728116 -2.06911877 + 3 O 8.0000 0.35280908 1.44755112 -0.35837376 + 4 O 8.0000 0.51407874 -0.72346519 -0.86911921 + 5 C 6.0000 -0.52800645 -1.17476011 0.73639275 + 6 H 1.0000 0.30332513 -1.75432879 1.07726723 + 7 H 1.0000 -1.20907460 -1.69704632 0.09851186 + 8 C 6.0000 -0.91115086 -0.00388845 1.40617059 + 9 H 1.0000 -0.27496907 0.93114300 0.57578426 + 10 H 1.0000 -1.95035548 0.27314551 1.34453994 + 11 H 1.0000 -0.44252205 0.18185146 2.35879651 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.5956323325 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0115713343 0.6472221740 -0.6666525756 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 223.4s + + + Starting SCF solution at 223.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239593846997 + One-electron energy = -714.297283844641 + Two-electron energy = 271.462057665142 + Nuclear repulsion energy = 177.595632332502 + + Time for solution = 8.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300529 0.922707 -2.133499 0.000148 -0.000784 -0.000149 + 2 H 2.173747 1.431054 -3.910068 -0.000055 -0.000131 -0.000036 + 3 O 0.666712 2.735475 -0.677228 -0.000208 0.000331 0.000358 + 4 O 0.971468 -1.367151 -1.642397 -0.000064 0.000489 -0.000227 + 5 C -0.997788 -2.219975 1.391581 0.000136 -0.000083 -0.000118 + 6 H 0.573201 -3.315201 2.035740 0.000086 0.000069 -0.000053 + 7 H -2.284820 -3.206953 0.186160 -0.000006 -0.000116 0.000069 + 8 C -1.721825 -0.007348 2.657277 -0.000082 0.000244 -0.000061 + 9 H -0.519616 1.759605 1.088074 0.000195 0.000009 0.000183 + 10 H -3.685637 0.516170 2.540812 -0.000012 0.000029 -0.000069 + 11 H -0.836245 0.343649 4.457479 -0.000139 -0.000057 0.000103 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -265.23959385 4.5D-07 0.00056 0.00012 0.00647 0.01980 241.4 + ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08153 -0.00002 + 2 Stretch 1 3 1.27537 0.00056 + 3 Stretch 1 4 1.25147 -0.00053 + 4 Stretch User001 3 9 1.23832 -0.00007 + 5 Stretch User002 4 5 1.96654 -0.00001 + 6 Stretch 5 6 1.06921 0.00001 + 7 Stretch 5 7 1.06936 0.00002 + 8 Stretch 5 8 1.40226 0.00023 + 9 Stretch User003 8 9 1.40305 -0.00010 + 10 Stretch 8 10 1.07726 0.00002 + 11 Stretch 8 11 1.07778 0.00002 + 12 Bend 1 3 9 105.99048 -0.00002 + 13 Bend 1 4 5 117.74069 0.00007 + 14 Bend 2 1 3 116.77647 0.00006 + 15 Bend 2 1 4 118.73680 -0.00008 + 16 Bend 3 9 8 162.60331 -0.00010 + 17 Bend 3 1 4 124.48634 0.00003 + 18 Bend 4 5 6 88.43340 -0.00002 + 19 Bend 4 5 7 87.85556 -0.00004 + 20 Bend 4 5 8 110.06724 0.00007 + 21 Bend 5 8 9 98.61988 -0.00004 + 22 Bend 5 8 10 116.80681 0.00000 + 23 Bend 5 8 11 116.56867 0.00001 + 24 Bend 6 5 7 114.87410 -0.00001 + 25 Bend 6 5 8 120.84887 -0.00001 + 26 Bend 7 5 8 121.24592 0.00001 + 27 Bend 9 8 10 103.42472 0.00003 + 28 Bend 9 8 11 102.18762 0.00002 + 29 Bend 10 8 11 115.19481 -0.00002 + 30 Torsion 1 3 9 8 -1.79787 0.00001 + 31 Torsion 1 4 5 6 -124.06672 0.00003 + 32 Torsion 1 4 5 7 120.96591 0.00003 + 33 Torsion 1 4 5 8 -1.64606 0.00003 + 34 Torsion 2 1 3 9 173.07027 -0.00004 + 35 Torsion 2 1 4 5 -172.46642 0.00001 + 36 Torsion 3 9 8 5 6.59546 0.00001 + 37 Torsion 3 9 8 10 -113.74471 0.00002 + 38 Torsion 3 9 8 11 126.30160 0.00002 + 39 Torsion 3 1 4 5 7.30032 0.00000 + 40 Torsion 4 5 8 9 -2.45648 -0.00005 + 41 Torsion 4 5 8 10 107.40155 -0.00004 + 42 Torsion 4 5 8 11 -110.78975 -0.00006 + 43 Torsion 4 1 3 9 -6.70064 -0.00003 + 44 Torsion 6 5 8 9 98.16283 -0.00003 + 45 Torsion 6 5 8 10 -151.97914 -0.00002 + 46 Torsion 6 5 8 11 -10.17044 -0.00004 + 47 Torsion 7 5 8 9 -102.53733 -0.00005 + 48 Torsion 7 5 8 10 7.32070 -0.00004 + 49 Torsion 7 5 8 11 149.12940 -0.00005 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08153 -0.01485 + 2 Stretch 1 3 1.27537 0.04868 + 3 Stretch 1 4 1.25147 -0.14496 + 4 Stretch User001 3 9 1.23832 -0.46499 + 5 Stretch User002 4 5 1.96654 0.56211 + 6 Stretch 5 6 1.06921 -0.00360 + 7 Stretch 5 7 1.06936 -0.00334 + 8 Stretch 5 8 1.40226 -0.18767 + 9 Stretch User003 8 9 1.40305 0.53083 + 10 Stretch 8 10 1.07726 -0.00342 + 11 Stretch 8 11 1.07778 -0.00390 + 12 Bend 1 3 9 105.99048 0.12811 + 13 Bend 1 4 5 117.74069 -0.12960 + 14 Bend 2 1 3 116.77647 -0.06237 + 15 Bend 2 1 4 118.73680 0.07063 + 16 Bend 3 9 8 162.60331 0.09451 + 17 Bend 3 1 4 124.48634 -0.00819 + 18 Bend 4 5 6 88.43340 -0.06578 + 19 Bend 4 5 7 87.85556 -0.05172 + 20 Bend 4 5 8 110.06724 -0.03350 + 21 Bend 5 8 9 98.61988 -0.05126 + 22 Bend 5 8 10 116.80681 0.03552 + 23 Bend 5 8 11 116.56867 0.03541 + 24 Bend 6 5 7 114.87410 0.00373 + 25 Bend 6 5 8 120.84887 0.02581 + 26 Bend 7 5 8 121.24592 0.02204 + 27 Bend 9 8 10 103.42472 -0.03342 + 28 Bend 9 8 11 102.18762 -0.02130 + 29 Bend 10 8 11 115.19481 -0.00155 + 30 Torsion 1 3 9 8 -1.79787 0.00237 + 31 Torsion 1 4 5 6 -124.06672 0.00397 + 32 Torsion 1 4 5 7 120.96591 -0.00578 + 33 Torsion 1 4 5 8 -1.64606 -0.00208 + 34 Torsion 2 1 3 9 173.07027 0.00728 + 35 Torsion 2 1 4 5 -172.46642 -0.02168 + 36 Torsion 3 9 8 5 6.59546 0.00018 + 37 Torsion 3 9 8 10 -113.74471 -0.00876 + 38 Torsion 3 9 8 11 126.30160 0.01439 + 39 Torsion 3 1 4 5 7.30032 -0.00262 + 40 Torsion 4 5 8 9 -2.45648 0.01198 + 41 Torsion 4 5 8 10 107.40155 -0.04532 + 42 Torsion 4 5 8 11 -110.78975 0.05483 + 43 Torsion 4 1 3 9 -6.70064 -0.01171 + 44 Torsion 6 5 8 9 98.16283 -0.08116 + 45 Torsion 6 5 8 10 -151.97914 -0.13846 + 46 Torsion 6 5 8 11 -10.17044 -0.03830 + 47 Torsion 7 5 8 9 -102.53733 0.08962 + 48 Torsion 7 5 8 10 7.32070 0.03232 + 49 Torsion 7 5 8 11 149.12940 0.13248 + + Search mode= 1 eval=-1.3D-01 grad=-1.9D-06 step=-1.5D-05 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68814780 0.48864995 -1.12881514 + 2 H 1.0000 1.14652269 0.75816391 -2.07064800 + 3 O 8.0000 0.35224333 1.44750080 -0.35884206 + 4 O 8.0000 0.51852772 -0.72373842 -0.86639305 + 5 C 6.0000 -0.52818347 -1.17504340 0.73659048 + 6 H 1.0000 0.30138634 -1.75625721 1.07882024 + 7 H 1.0000 -1.20886294 -1.69544424 0.09679169 + 8 C 6.0000 -0.91095420 -0.00426573 1.40614704 + 9 H 1.0000 -0.27439213 0.92997299 0.57634930 + 10 H 1.0000 -1.94962685 0.27430160 1.34329719 + 11 H 1.0000 -0.44216599 0.18191867 2.35855462 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.5976867118 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0625316264 0.6402384504 -0.6334013571 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 241.9s + + + Starting SCF solution at 241.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239595844817 + One-electron energy = -714.302359003482 + Two-electron energy = 271.465076446892 + Nuclear repulsion energy = 177.597686711773 + + Time for solution = 6.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300411 0.923415 -2.133151 0.000034 0.000056 0.000035 + 2 H 2.166614 1.432722 -3.912957 -0.000049 0.000014 -0.000017 + 3 O 0.665643 2.735380 -0.678113 -0.000076 -0.000023 -0.000048 + 4 O 0.979875 -1.367667 -1.637245 -0.000107 -0.000026 -0.000023 + 5 C -0.998122 -2.220510 1.391954 0.000052 0.000022 -0.000008 + 6 H 0.569538 -3.318845 2.038675 0.000053 0.000067 -0.000014 + 7 H -2.284420 -3.203925 0.182910 -0.000008 -0.000068 0.000069 + 8 C -1.721454 -0.008061 2.657233 -0.000177 -0.000058 -0.000048 + 9 H -0.518526 1.757394 1.089142 0.000312 -0.000028 0.000135 + 10 H -3.684261 0.518355 2.538464 0.000021 0.000048 -0.000107 + 11 H -0.835573 0.343776 4.457022 -0.000056 -0.000005 0.000026 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -265.23959584 -2.0D-06 0.00005 0.00002 0.00269 0.00841 258.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08157 0.00000 + 2 Stretch 1 3 1.27479 -0.00005 + 3 Stretch 1 4 1.25201 0.00003 + 4 Stretch User001 3 9 1.23899 -0.00003 + 5 Stretch User002 4 5 1.96694 -0.00002 + 6 Stretch 5 6 1.06917 0.00000 + 7 Stretch 5 7 1.06934 0.00000 + 8 Stretch 5 8 1.40198 -0.00003 + 9 Stretch User003 8 9 1.40235 0.00002 + 10 Stretch 8 10 1.07721 0.00000 + 11 Stretch 8 11 1.07773 0.00000 + 12 Bend 1 3 9 105.96133 0.00000 + 13 Bend 1 4 5 117.71656 0.00000 + 14 Bend 2 1 3 116.75692 -0.00001 + 15 Bend 2 1 4 118.76640 0.00001 + 16 Bend 3 9 8 162.64671 0.00001 + 17 Bend 3 1 4 124.47631 0.00000 + 18 Bend 4 5 6 88.43522 0.00001 + 19 Bend 4 5 7 87.86786 0.00000 + 20 Bend 4 5 8 110.05322 -0.00001 + 21 Bend 5 8 9 98.61582 0.00001 + 22 Bend 5 8 10 116.82991 0.00000 + 23 Bend 5 8 11 116.58679 0.00000 + 24 Bend 6 5 7 114.88866 0.00000 + 25 Bend 6 5 8 120.85965 -0.00001 + 26 Bend 7 5 8 121.22195 0.00000 + 27 Bend 9 8 10 103.34907 -0.00001 + 28 Bend 9 8 11 102.14436 -0.00001 + 29 Bend 10 8 11 115.23291 0.00000 + 30 Torsion 1 3 9 8 -2.19687 0.00001 + 31 Torsion 1 4 5 6 -124.48869 0.00003 + 32 Torsion 1 4 5 7 120.53004 0.00003 + 33 Torsion 1 4 5 8 -2.05840 0.00003 + 34 Torsion 2 1 3 9 172.89800 -0.00003 + 35 Torsion 2 1 4 5 -172.05137 0.00002 + 36 Torsion 3 9 8 5 6.94319 0.00003 + 37 Torsion 3 9 8 10 -113.39651 0.00002 + 38 Torsion 3 9 8 11 126.65441 0.00003 + 39 Torsion 3 1 4 5 7.72143 0.00001 + 40 Torsion 4 5 8 9 -2.31788 -0.00003 + 41 Torsion 4 5 8 10 107.45703 -0.00004 + 42 Torsion 4 5 8 11 -110.60432 -0.00002 + 43 Torsion 4 1 3 9 -6.87895 -0.00003 + 44 Torsion 6 5 8 9 98.29945 -0.00002 + 45 Torsion 6 5 8 10 -151.92565 -0.00003 + 46 Torsion 6 5 8 11 -9.98699 -0.00002 + 47 Torsion 7 5 8 9 -102.39324 -0.00003 + 48 Torsion 7 5 8 10 7.38166 -0.00003 + 49 Torsion 7 5 8 11 149.32031 -0.00002 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08157 -0.01485 + 2 Stretch 1 3 1.27479 0.04864 + 3 Stretch 1 4 1.25201 -0.14502 + 4 Stretch User001 3 9 1.23899 -0.46500 + 5 Stretch User002 4 5 1.96694 0.56204 + 6 Stretch 5 6 1.06917 -0.00360 + 7 Stretch 5 7 1.06934 -0.00334 + 8 Stretch 5 8 1.40198 -0.18763 + 9 Stretch User003 8 9 1.40235 0.53096 + 10 Stretch 8 10 1.07721 -0.00342 + 11 Stretch 8 11 1.07773 -0.00390 + 12 Bend 1 3 9 105.96133 0.12809 + 13 Bend 1 4 5 117.71656 -0.12957 + 14 Bend 2 1 3 116.75692 -0.06232 + 15 Bend 2 1 4 118.76640 0.07063 + 16 Bend 3 9 8 162.64671 0.09444 + 17 Bend 3 1 4 124.47631 -0.00825 + 18 Bend 4 5 6 88.43522 -0.06589 + 19 Bend 4 5 7 87.86786 -0.05167 + 20 Bend 4 5 8 110.05322 -0.03346 + 21 Bend 5 8 9 98.61582 -0.05113 + 22 Bend 5 8 10 116.82991 0.03535 + 23 Bend 5 8 11 116.58679 0.03534 + 24 Bend 6 5 7 114.88866 0.00372 + 25 Bend 6 5 8 120.85965 0.02580 + 26 Bend 7 5 8 121.22195 0.02205 + 27 Bend 9 8 10 103.34907 -0.03342 + 28 Bend 9 8 11 102.14436 -0.02116 + 29 Bend 10 8 11 115.23291 -0.00170 + 30 Torsion 1 3 9 8 -2.19687 0.00258 + 31 Torsion 1 4 5 6 -124.48869 0.00471 + 32 Torsion 1 4 5 7 120.53004 -0.00501 + 33 Torsion 1 4 5 8 -2.05840 -0.00138 + 34 Torsion 2 1 3 9 172.89800 0.00698 + 35 Torsion 2 1 4 5 -172.05137 -0.02293 + 36 Torsion 3 9 8 5 6.94319 -0.00047 + 37 Torsion 3 9 8 10 -113.39651 -0.00936 + 38 Torsion 3 9 8 11 126.65441 0.01379 + 39 Torsion 3 1 4 5 7.72143 -0.00370 + 40 Torsion 4 5 8 9 -2.31788 0.01200 + 41 Torsion 4 5 8 10 107.45703 -0.04531 + 42 Torsion 4 5 8 11 -110.60432 0.05467 + 43 Torsion 4 1 3 9 -6.87895 -0.01217 + 44 Torsion 6 5 8 9 98.29945 -0.08125 + 45 Torsion 6 5 8 10 -151.92565 -0.13857 + 46 Torsion 6 5 8 11 -9.98699 -0.03859 + 47 Torsion 7 5 8 9 -102.39324 0.08950 + 48 Torsion 7 5 8 10 7.38166 0.03218 + 49 Torsion 7 5 8 11 149.32031 0.13216 + + Search mode= 1 eval=-1.3D-01 grad= 1.2D-05 step= 9.1D-05 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68825846 0.48854230 -1.12872740 + 2 H 1.0000 1.14364419 0.75779135 -2.07208054 + 3 O 8.0000 0.35117056 1.44771183 -0.35937617 + 4 O 8.0000 0.52275653 -0.72376464 -0.86407947 + 5 C 6.0000 -0.52828294 -1.17508826 0.73660678 + 6 H 1.0000 0.29989377 -1.75787281 1.07947420 + 7 H 1.0000 -1.20855011 -1.69356973 0.09478516 + 8 C 6.0000 -0.91065298 -0.00420533 1.40627584 + 9 H 1.0000 -0.27416451 0.92969645 0.57684447 + 10 H 1.0000 -1.94918432 0.27492277 1.34316755 + 11 H 1.0000 -0.44224635 0.18159498 2.35896188 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.5935283961 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1072318709 0.6418129256 -0.6076624904 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 258.9s + + + Starting SCF solution at 258.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239596327530 + One-electron energy = -714.294920273749 + Two-electron energy = 271.461795550109 + Nuclear repulsion energy = 177.593528396110 + + Time for solution = 6.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300620 0.923211 -2.132986 0.000059 -0.000251 -0.000029 + 2 H 2.161174 1.432018 -3.915664 -0.000055 -0.000033 -0.000025 + 3 O 0.663616 2.735779 -0.679122 -0.000191 0.000124 0.000052 + 4 O 0.987867 -1.367717 -1.632873 -0.000017 0.000170 -0.000071 + 5 C -0.998310 -2.220595 1.391985 0.000027 -0.000035 -0.000013 + 6 H 0.566717 -3.321898 2.039910 0.000052 0.000052 -0.000022 + 7 H -2.283829 -3.200383 0.179118 -0.000002 -0.000041 0.000031 + 8 C -1.720885 -0.007947 2.657476 -0.000182 0.000007 -0.000086 + 9 H -0.518096 1.756872 1.090078 0.000349 -0.000057 0.000201 + 10 H -3.683424 0.519529 2.538219 0.000007 0.000042 -0.000069 + 11 H -0.835724 0.343165 4.457792 -0.000048 0.000021 0.000031 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -265.23959633 -4.8D-07 0.00017 0.00004 0.00231 0.00800 275.4 + ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08157 -0.00001 + 2 Stretch 1 3 1.27496 0.00016 + 3 Stretch 1 4 1.25185 -0.00017 + 4 Stretch User001 3 9 1.23931 -0.00004 + 5 Stretch User002 4 5 1.96738 0.00000 + 6 Stretch 5 6 1.06915 0.00000 + 7 Stretch 5 7 1.06936 0.00000 + 8 Stretch 5 8 1.40201 0.00004 + 9 Stretch User003 8 9 1.40187 -0.00004 + 10 Stretch 8 10 1.07724 0.00001 + 11 Stretch 8 11 1.07775 0.00001 + 12 Bend 1 3 9 105.95029 -0.00001 + 13 Bend 1 4 5 117.69665 0.00002 + 14 Bend 2 1 3 116.76637 0.00002 + 15 Bend 2 1 4 118.75962 -0.00002 + 16 Bend 3 9 8 162.65180 -0.00002 + 17 Bend 3 1 4 124.47361 0.00001 + 18 Bend 4 5 6 88.40360 0.00000 + 19 Bend 4 5 7 87.86532 -0.00001 + 20 Bend 4 5 8 110.04380 0.00001 + 21 Bend 5 8 9 98.62266 -0.00001 + 22 Bend 5 8 10 116.83011 0.00001 + 23 Bend 5 8 11 116.59412 0.00001 + 24 Bend 6 5 7 114.89498 0.00000 + 25 Bend 6 5 8 120.88489 -0.00001 + 26 Bend 7 5 8 121.20559 0.00001 + 27 Bend 9 8 10 103.32266 0.00000 + 28 Bend 9 8 11 102.17091 -0.00001 + 29 Bend 10 8 11 115.22127 -0.00001 + 30 Torsion 1 3 9 8 -2.55642 0.00000 + 31 Torsion 1 4 5 6 -124.88579 0.00002 + 32 Torsion 1 4 5 7 120.12477 0.00001 + 33 Torsion 1 4 5 8 -2.44316 0.00001 + 34 Torsion 2 1 3 9 172.76783 -0.00003 + 35 Torsion 2 1 4 5 -171.69409 0.00002 + 36 Torsion 3 9 8 5 7.21271 0.00003 + 37 Torsion 3 9 8 10 -113.12139 0.00002 + 38 Torsion 3 9 8 11 126.94193 0.00003 + 39 Torsion 3 1 4 5 8.06751 0.00001 + 40 Torsion 4 5 8 9 -2.16519 -0.00003 + 41 Torsion 4 5 8 10 107.58288 -0.00003 + 42 Torsion 4 5 8 11 -110.48888 -0.00001 + 43 Torsion 4 1 3 9 -6.99809 -0.00002 + 44 Torsion 6 5 8 9 98.41809 -0.00002 + 45 Torsion 6 5 8 10 -151.83384 -0.00003 + 46 Torsion 6 5 8 11 -9.90561 -0.00001 + 47 Torsion 7 5 8 9 -102.22312 -0.00002 + 48 Torsion 7 5 8 10 7.52495 -0.00002 + 49 Torsion 7 5 8 11 149.45318 -0.00001 + + Hessian eigenvalues: positive= 48 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08157 -0.01485 + 2 Stretch 1 3 1.27496 0.04861 + 3 Stretch 1 4 1.25185 -0.14502 + 4 Stretch User001 3 9 1.23931 -0.46503 + 5 Stretch User002 4 5 1.96738 0.56192 + 6 Stretch 5 6 1.06915 -0.00360 + 7 Stretch 5 7 1.06936 -0.00335 + 8 Stretch 5 8 1.40201 -0.18763 + 9 Stretch User003 8 9 1.40187 0.53110 + 10 Stretch 8 10 1.07724 -0.00342 + 11 Stretch 8 11 1.07775 -0.00390 + 12 Bend 1 3 9 105.95029 0.12811 + 13 Bend 1 4 5 117.69665 -0.12948 + 14 Bend 2 1 3 116.76637 -0.06234 + 15 Bend 2 1 4 118.75962 0.07067 + 16 Bend 3 9 8 162.65180 0.09440 + 17 Bend 3 1 4 124.47361 -0.00826 + 18 Bend 4 5 6 88.40360 -0.06582 + 19 Bend 4 5 7 87.86532 -0.05161 + 20 Bend 4 5 8 110.04380 -0.03341 + 21 Bend 5 8 9 98.62266 -0.05112 + 22 Bend 5 8 10 116.83011 0.03527 + 23 Bend 5 8 11 116.59412 0.03538 + 24 Bend 6 5 7 114.89498 0.00365 + 25 Bend 6 5 8 120.88489 0.02566 + 26 Bend 7 5 8 121.20559 0.02207 + 27 Bend 9 8 10 103.32266 -0.03339 + 28 Bend 9 8 11 102.17091 -0.02120 + 29 Bend 10 8 11 115.22127 -0.00166 + 30 Torsion 1 3 9 8 -2.55642 0.00347 + 31 Torsion 1 4 5 6 -124.88579 0.00619 + 32 Torsion 1 4 5 7 120.12477 -0.00351 + 33 Torsion 1 4 5 8 -2.44316 0.00005 + 34 Torsion 2 1 3 9 172.76783 0.00700 + 35 Torsion 2 1 4 5 -171.69409 -0.02474 + 36 Torsion 3 9 8 5 7.21271 -0.00160 + 37 Torsion 3 9 8 10 -113.12139 -0.01045 + 38 Torsion 3 9 8 11 126.94193 0.01266 + 39 Torsion 3 1 4 5 8.06751 -0.00533 + 40 Torsion 4 5 8 9 -2.16519 0.01161 + 41 Torsion 4 5 8 10 107.58288 -0.04569 + 42 Torsion 4 5 8 11 -110.48888 0.05432 + 43 Torsion 4 1 3 9 -6.99809 -0.01234 + 44 Torsion 6 5 8 9 98.41809 -0.08162 + 45 Torsion 6 5 8 10 -151.83384 -0.13892 + 46 Torsion 6 5 8 11 -9.90561 -0.03891 + 47 Torsion 7 5 8 9 -102.22312 0.08896 + 48 Torsion 7 5 8 10 7.52495 0.03166 + 49 Torsion 7 5 8 11 149.45318 0.13166 + + Search mode= 1 eval=-1.3D-01 grad= 2.0D-05 step= 1.6D-04 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68828421 0.48863965 -1.12878633 + 2 H 1.0000 1.14419366 0.75800838 -2.07186547 + 3 O 8.0000 0.35080050 1.44770408 -0.35976422 + 4 O 8.0000 0.52283947 -0.72381854 -0.86403557 + 5 C 6.0000 -0.52835561 -1.17507998 0.73666232 + 6 H 1.0000 0.29971316 -1.75803561 1.07947992 + 7 H 1.0000 -1.20876901 -1.69346970 0.09492733 + 8 C 6.0000 -0.91059788 -0.00423676 1.40634512 + 9 H 1.0000 -0.27439163 0.92971539 0.57656202 + 10 H 1.0000 -1.94916322 0.27475934 1.34345288 + 11 H 1.0000 -0.44191134 0.18157266 2.35887428 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.5919602462 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1035110617 0.6416984874 -0.6115922423 + + NWChem SCF Module + ----------------- + + + Pyrolysis of ethylformate -> Formic acid + ethylene + + + + ao basis = "ao basis" + functions = 57 + atoms = 11 + closed shells = 20 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 275.8s + + + Starting SCF solution at 275.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -265.239596692403 + One-electron energy = -714.291787454188 + Two-electron energy = 271.460230515545 + Nuclear repulsion energy = 177.591960246240 + + Time for solution = 6.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.300669 0.923395 -2.133097 0.000005 0.000038 0.000018 + 2 H 2.162212 1.432428 -3.915258 -0.000041 0.000010 -0.000016 + 3 O 0.662917 2.735764 -0.679856 -0.000116 0.000000 -0.000083 + 4 O 0.988023 -1.367819 -1.632790 -0.000035 -0.000012 -0.000005 + 5 C -0.998447 -2.220579 1.392090 0.000018 0.000006 0.000013 + 6 H 0.566376 -3.322206 2.039921 0.000039 0.000045 -0.000016 + 7 H -2.284242 -3.200194 0.179387 -0.000005 -0.000040 0.000043 + 8 C -1.720780 -0.008006 2.657607 -0.000192 -0.000025 -0.000087 + 9 H -0.518525 1.756907 1.089544 0.000355 -0.000055 0.000188 + 10 H -3.683384 0.519220 2.538758 0.000014 0.000026 -0.000075 + 11 H -0.835091 0.343123 4.457626 -0.000041 0.000006 0.000019 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -265.23959669 -3.6D-07 0.00004 0.00002 0.00036 0.00104 292.1 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08158 0.00000 + 2 Stretch 1 3 1.27479 -0.00004 + 3 Stretch 1 4 1.25201 0.00002 + 4 Stretch User001 3 9 1.23931 -0.00001 + 5 Stretch User002 4 5 1.96746 -0.00001 + 6 Stretch 5 6 1.06914 0.00000 + 7 Stretch 5 7 1.06935 0.00000 + 8 Stretch 5 8 1.40195 -0.00002 + 9 Stretch User003 8 9 1.40199 0.00001 + 10 Stretch 8 10 1.07722 0.00000 + 11 Stretch 8 11 1.07773 0.00000 + 12 Bend 1 3 9 105.95454 0.00000 + 13 Bend 1 4 5 117.69491 0.00000 + 14 Bend 2 1 3 116.75832 0.00000 + 15 Bend 2 1 4 118.76833 0.00001 + 16 Bend 3 9 8 162.65411 0.00001 + 17 Bend 3 1 4 124.47300 0.00000 + 18 Bend 4 5 6 88.40228 0.00001 + 19 Bend 4 5 7 87.87404 0.00000 + 20 Bend 4 5 8 110.04489 -0.00001 + 21 Bend 5 8 9 98.62128 0.00000 + 22 Bend 5 8 10 116.82574 0.00000 + 23 Bend 5 8 11 116.59003 0.00000 + 24 Bend 6 5 7 114.89250 0.00000 + 25 Bend 6 5 8 120.88922 0.00000 + 26 Bend 7 5 8 121.20069 0.00000 + 27 Bend 9 8 10 103.32154 0.00000 + 28 Bend 9 8 11 102.17556 -0.00001 + 29 Bend 10 8 11 115.22816 0.00000 + 30 Torsion 1 3 9 8 -2.54914 0.00000 + 31 Torsion 1 4 5 6 -124.90377 0.00002 + 32 Torsion 1 4 5 7 120.10963 0.00002 + 33 Torsion 1 4 5 8 -2.45679 0.00001 + 34 Torsion 2 1 3 9 172.80610 -0.00003 + 35 Torsion 2 1 4 5 -171.72553 0.00002 + 36 Torsion 3 9 8 5 7.17644 0.00003 + 37 Torsion 3 9 8 10 -113.15210 0.00002 + 38 Torsion 3 9 8 11 126.90222 0.00003 + 39 Torsion 3 1 4 5 8.05016 0.00002 + 40 Torsion 4 5 8 9 -2.14087 -0.00002 + 41 Torsion 4 5 8 10 107.60357 -0.00002 + 42 Torsion 4 5 8 11 -110.46785 -0.00001 + 43 Torsion 4 1 3 9 -6.97370 -0.00003 + 44 Torsion 6 5 8 9 98.44357 -0.00002 + 45 Torsion 6 5 8 10 -151.81199 -0.00002 + 46 Torsion 6 5 8 11 -9.88341 -0.00001 + 47 Torsion 7 5 8 9 -102.20822 -0.00002 + 48 Torsion 7 5 8 10 7.53622 -0.00002 + 49 Torsion 7 5 8 11 149.46480 -0.00001 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -265.23959669 -3.6D-07 0.00004 0.00002 0.00036 0.00104 292.1 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08158 0.00000 + 2 Stretch 1 3 1.27479 -0.00004 + 3 Stretch 1 4 1.25201 0.00002 + 4 Stretch User001 3 9 1.23931 -0.00001 + 5 Stretch User002 4 5 1.96746 -0.00001 + 6 Stretch 5 6 1.06914 0.00000 + 7 Stretch 5 7 1.06935 0.00000 + 8 Stretch 5 8 1.40195 -0.00002 + 9 Stretch User003 8 9 1.40199 0.00001 + 10 Stretch 8 10 1.07722 0.00000 + 11 Stretch 8 11 1.07773 0.00000 + 12 Bend 1 3 9 105.95454 0.00000 + 13 Bend 1 4 5 117.69491 0.00000 + 14 Bend 2 1 3 116.75832 0.00000 + 15 Bend 2 1 4 118.76833 0.00001 + 16 Bend 3 9 8 162.65411 0.00001 + 17 Bend 3 1 4 124.47300 0.00000 + 18 Bend 4 5 6 88.40228 0.00001 + 19 Bend 4 5 7 87.87404 0.00000 + 20 Bend 4 5 8 110.04489 -0.00001 + 21 Bend 5 8 9 98.62128 0.00000 + 22 Bend 5 8 10 116.82574 0.00000 + 23 Bend 5 8 11 116.59003 0.00000 + 24 Bend 6 5 7 114.89250 0.00000 + 25 Bend 6 5 8 120.88922 0.00000 + 26 Bend 7 5 8 121.20069 0.00000 + 27 Bend 9 8 10 103.32154 0.00000 + 28 Bend 9 8 11 102.17556 -0.00001 + 29 Bend 10 8 11 115.22816 0.00000 + 30 Torsion 1 3 9 8 -2.54914 0.00000 + 31 Torsion 1 4 5 6 -124.90377 0.00002 + 32 Torsion 1 4 5 7 120.10963 0.00002 + 33 Torsion 1 4 5 8 -2.45679 0.00001 + 34 Torsion 2 1 3 9 172.80610 -0.00003 + 35 Torsion 2 1 4 5 -171.72553 0.00002 + 36 Torsion 3 9 8 5 7.17644 0.00003 + 37 Torsion 3 9 8 10 -113.15210 0.00002 + 38 Torsion 3 9 8 11 126.90222 0.00003 + 39 Torsion 3 1 4 5 8.05016 0.00002 + 40 Torsion 4 5 8 9 -2.14087 -0.00002 + 41 Torsion 4 5 8 10 107.60357 -0.00002 + 42 Torsion 4 5 8 11 -110.46785 -0.00001 + 43 Torsion 4 1 3 9 -6.97370 -0.00003 + 44 Torsion 6 5 8 9 98.44357 -0.00002 + 45 Torsion 6 5 8 10 -151.81199 -0.00002 + 46 Torsion 6 5 8 11 -9.88341 -0.00001 + 47 Torsion 7 5 8 9 -102.20822 -0.00002 + 48 Torsion 7 5 8 10 7.53622 -0.00002 + 49 Torsion 7 5 8 11 149.46480 -0.00001 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.68828421 0.48863965 -1.12878633 + 2 H 1.0000 1.14419366 0.75800838 -2.07186547 + 3 O 8.0000 0.35080050 1.44770408 -0.35976422 + 4 O 8.0000 0.52283947 -0.72381854 -0.86403557 + 5 C 6.0000 -0.52835561 -1.17507998 0.73666232 + 6 H 1.0000 0.29971316 -1.75803561 1.07947992 + 7 H 1.0000 -1.20876901 -1.69346970 0.09492733 + 8 C 6.0000 -0.91059788 -0.00423676 1.40634512 + 9 H 1.0000 -0.27439163 0.92971539 0.57656202 + 10 H 1.0000 -1.94916322 0.27475934 1.34345288 + 11 H 1.0000 -0.44191134 0.18157266 2.35887428 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 177.5919602462 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1035110617 0.6416984874 -0.6115922423 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.08158 0.00046 + 2 Stretch 1 3 1.27479 -0.00990 + 3 Stretch 1 4 1.25201 0.00800 + 4 Stretch User001 3 9 1.23931 0.03931 + 5 Stretch User002 4 5 1.96746 -0.03254 + 6 Stretch 5 6 1.06914 0.00050 + 7 Stretch 5 7 1.06935 0.00034 + 8 Stretch 5 8 1.40195 0.01859 + 9 Stretch User003 8 9 1.40199 0.00199 + 10 Stretch 8 10 1.07722 0.00046 + 11 Stretch 8 11 1.07773 0.00056 + 12 Bend 1 3 9 105.95454 0.11054 + 13 Bend 1 4 5 117.69491 1.14074 + 14 Bend 2 1 3 116.75832 0.63171 + 15 Bend 2 1 4 118.76833 -1.16546 + 16 Bend 3 9 8 162.65411 -2.24367 + 17 Bend 3 1 4 124.47300 0.53426 + 18 Bend 4 5 6 88.40228 1.41043 + 19 Bend 4 5 7 87.87404 1.28100 + 20 Bend 4 5 8 110.04489 0.29343 + 21 Bend 5 8 9 98.62128 0.35371 + 22 Bend 5 8 10 116.82574 -1.12280 + 23 Bend 5 8 11 116.59003 -1.13889 + 24 Bend 6 5 7 114.89250 -0.29245 + 25 Bend 6 5 8 120.88922 -0.38828 + 26 Bend 7 5 8 121.20069 -0.26144 + 27 Bend 9 8 10 103.32154 2.29104 + 28 Bend 9 8 11 102.17556 2.22300 + 29 Bend 10 8 11 115.22816 -0.68238 + 30 Torsion 1 3 9 8 -2.54914 1.57495 + 31 Torsion 1 4 5 6 -124.90377 1.32715 + 32 Torsion 1 4 5 7 120.10963 1.80886 + 33 Torsion 1 4 5 8 -2.45679 1.52987 + 34 Torsion 2 1 3 9 172.80610 0.99954 + 35 Torsion 2 1 4 5 -171.72553 -1.66320 + 36 Torsion 3 9 8 5 7.17644 -1.49082 + 37 Torsion 3 9 8 10 -113.15210 -1.09961 + 38 Torsion 3 9 8 11 126.90222 -1.95419 + 39 Torsion 3 1 4 5 8.05016 -1.53520 + 40 Torsion 4 5 8 9 -2.14087 -0.59485 + 41 Torsion 4 5 8 10 107.60357 1.93443 + 42 Torsion 4 5 8 11 -110.46785 -3.03801 + 43 Torsion 4 1 3 9 -6.97370 0.87969 + 44 Torsion 6 5 8 9 98.44357 1.19562 + 45 Torsion 6 5 8 10 -151.81199 3.72490 + 46 Torsion 6 5 8 11 -9.88341 -1.24754 + 47 Torsion 7 5 8 9 -102.20822 -2.28531 + 48 Torsion 7 5 8 10 7.53622 0.24398 + 49 Torsion 7 5 8 11 149.46480 -4.72847 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.04389 | 1.08158 + 3 O | 1 C | 2.40901 | 1.27479 + 4 O | 1 C | 2.36595 | 1.25201 + 6 H | 5 C | 2.02038 | 1.06914 + 7 H | 5 C | 2.02078 | 1.06935 + 8 C | 5 C | 2.64930 | 1.40195 + 10 H | 8 C | 2.03566 | 1.07722 + 11 H | 8 C | 2.03662 | 1.07773 + ------------------------------------------------------------------------------ + number of included internuclear distances: 8 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 O | 116.76 + 2 H | 1 C | 4 O | 118.77 + 3 O | 1 C | 4 O | 124.47 + 6 H | 5 C | 7 H | 114.89 + 6 H | 5 C | 8 C | 120.89 + 7 H | 5 C | 8 C | 121.20 + 5 C | 8 C | 10 H | 116.83 + 5 C | 8 C | 11 H | 116.59 + 10 H | 8 C | 11 H | 115.23 + ------------------------------------------------------------------------------ + number of included internuclear angles: 9 + ============================================================================== + + + + + Task times cpu: 290.4s wall: 291.3s + + + NWChem Input Module + ------------------- + + + CH3 + HF -> CH4 + F + ------------------- + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 -1.22038842 + 2 h 1.0000 0.00000000 0.00000000 0.02961158 + 3 h 1.0000 1.06359237 0.00000000 -1.40792845 + 4 h 1.0000 -0.53179619 -0.92109801 -1.40792845 + 5 h 1.0000 -0.53179619 0.92109801 -1.40792845 + 6 x 0.0000 -1.00000000 0.00000000 0.02961158 + 7 f 9.0000 0.00000000 0.00000000 1.27961158 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.2927848660 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch ch0 2 1 1.25000 + 2+Stretch ch 3 1 1.08000 + 3+Bend a1 3 1 2 100.00000 + 4+Stretch ch 4 1 1.08000 + 5+Bend a1 4 1 2 100.00000 + 6*Torsion a120 4 1 2 3 120.00000 + 7+Stretch ch 5 1 1.08000 + 8+Bend a1 5 1 2 100.00000 + 9*Torsion -a120 5 1 2 3 -120.00000 + 10*Stretch one 6 2 1.00000 + 11*Bend a90 6 2 1 90.00000 + 12*Torsion a180 6 2 1 3 -180.00000 + 13 Stretch hf 7 2 1.25000 + 14*Bend a90 7 2 6 90.00000 + 15*Torsion a180 7 2 6 1 -180.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 h | 1 c | 2.04090 | 1.08000 + 4 h | 1 c | 2.04090 | 1.08000 + 5 h | 1 c | 2.04090 | 1.08000 + 6 x | 1 c | 3.02504 | 1.60078 + 6 x | 2 h | 1.88973 | 1.00000 + 6 x | 3 h | 4.75255 | 2.51494 + 6 x | 4 h | 3.34549 | 1.77036 + 6 x | 5 h | 3.34549 | 1.77036 + 7 f | 6 x | 3.02504 | 1.60078 + ------------------------------------------------------------------------------ + number of included internuclear distances: 9 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 h | 1 c | 4 h | 117.05 + 3 h | 1 c | 5 h | 117.05 + 3 h | 1 c | 6 x | 138.66 + 4 h | 1 c | 5 h | 117.05 + 4 h | 1 c | 6 x | 80.10 + 5 h | 1 c | 6 x | 80.10 + 3 h | 1 c | 6 x | 138.66 + 4 h | 1 c | 6 x | 80.10 + 5 h | 1 c | 6 x | 80.10 + 1 c | 6 x | 2 h | 51.34 + 6 x | 1 c | 3 h | 138.66 + 6 x | 1 c | 4 h | 80.10 + 6 x | 1 c | 5 h | 80.10 + 1 c | 6 x | 7 f | 102.68 + 2 h | 6 x | 3 h | 34.86 + 2 h | 6 x | 4 h | 74.66 + 2 h | 6 x | 5 h | 74.66 + 2 h | 6 x | 7 f | 51.34 + 3 h | 6 x | 4 h | 47.07 + 3 h | 6 x | 5 h | 47.07 + 3 h | 6 x | 7 f | 86.20 + 4 h | 6 x | 5 h | 62.70 + 4 h | 6 x | 7 f | 117.96 + 5 h | 6 x | 7 f | 117.96 + ------------------------------------------------------------------------------ + number of included internuclear angles: 24 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + CH3 + HF -> CH4 + F + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.100000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 100 + initial hessian option (inhess) = 0 + line search option (linopt) = 0 + hessian update option (modupd) = 2 + saddle point option (modsad) = 1 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = user + + + ----------------------- + Transition State Search + ----------------------- + + + Names of Z-matrix variables + 1 ch0 2 ch 3 a1 4 ch 5 a1 + 6 a120 7 ch 8 a1 9 a120 10 one + 11 a90 12 a180 13 hf 14 a90 15 a180 + + Variables with the same non-blank name are constrained to be equal + + variables named ch = 2 4 7 + variables named a1 = 3 5 8 + variables named a120 = 6 -9 + variables named a90 = 11 14 + variables named a180 = 12 15 + + Number of frozen variables = 7 + Frozen variables = 6 9 10 11 12 14 15 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 -1.22038842 + 2 h 1.0000 0.00000000 0.00000000 0.02961158 + 3 h 1.0000 1.06359237 0.00000000 -1.40792845 + 4 h 1.0000 -0.53179619 -0.92109801 -1.40792845 + 5 h 1.0000 -0.53179619 0.92109801 -1.40792845 + 6 x 0.0000 -1.00000000 0.00000000 0.02961158 + 7 f 9.0000 0.00000000 0.00000000 1.27961158 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.2927848660 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + NWChem SCF Module + ----------------- + + + CH3 + HF -> CH4 + F + + + + ao basis = "ao basis" + functions = 26 + atoms = 7 + alpha electrons = 10 + beta electrons = 9 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 292.3s + + + !! nbf/nmo/basis-name mismatch + nbf= 26 nbf_file= 57 + nmo= 26nmo_file= 57 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Load of old vectors failed. Forcing atomic density guess + + + Starting SCF solution at 292.5s + + + + Final UHF results + ------------------ + + Total SCF energy = -138.779510939213 + One electron energy = -257.967349660663 + Two electron energy = 85.895053855464 + Nuclear repulsion energy = 33.292784865986 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.7958 + + Time for solution = 1.2s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 -2.306200 0.000000 0.000000 -0.047757 + 2 h 0.000000 0.000000 0.055958 0.000000 0.000000 0.028779 + 3 h 2.009898 0.000000 -2.660599 0.004503 0.000000 0.011632 + 4 h -1.004949 -1.740623 -2.660599 -0.002252 -0.003900 0.011632 + 5 h -1.004949 1.740623 -2.660599 -0.002252 0.003900 0.011632 + 6 x -1.889726 0.000000 0.055958 0.000000 0.000000 0.000000 + 7 f 0.000000 0.000000 2.418115 0.000000 0.000000 -0.015918 + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -138.77951094 0.0D+00 0.01592 0.00800 0.00000 0.00000 295.2 + ok ok + + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.25000 0.01286 + 2+Stretch ch 3 1 1.08000 0.00241 + 3+Bend a1 3 1 2 100.00000 -0.01322 + 4+Stretch ch 4 1 1.08000 0.00241 + 5+Bend a1 4 1 2 100.00000 -0.01322 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.08000 0.00241 + 8+Bend a1 5 1 2 100.00000 -0.01322 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.25000 -0.01592 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Hessian eigenvalues: positive= 15 negative= 0 zero= 0 + Initial step taken uphill + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.25000 0.41886 + 2+Stretch ch 3 1 1.08000 0.00000 + 3+Bend a1 3 1 2 100.00000 -0.43043 + 4+Stretch ch 4 1 1.08000 0.00000 + 5+Bend a1 4 1 2 100.00000 -0.43043 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.08000 0.00000 + 8+Bend a1 5 1 2 100.00000 -0.43043 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.25000 -0.51841 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00013194 0.00000000 -1.22526220 + 2 h 1.0000 -0.00012765 0.00000000 0.03154352 + 3 h 1.0000 1.06504708 0.00000000 -1.40513920 + 4 h 1.0000 -0.53226983 -0.92221137 -1.40546912 + 5 h 1.0000 -0.53226983 0.92221137 -1.40546912 + 6 x 0.0000 -1.00012762 0.00000000 0.03133698 + 7 f 9.0000 -0.00038409 0.00000000 1.27312012 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.3247454433 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0043187187 0.0000000000 -0.1474477497 + + NWChem SCF Module + ----------------- + + + CH3 + HF -> CH4 + F + + + + ao basis = "ao basis" + functions = 26 + atoms = 7 + alpha electrons = 10 + beta electrons = 9 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 295.4s + + + Starting SCF solution at 295.4s + + + + Final UHF results + ------------------ + + Total SCF energy = -138.778599970300 + One electron energy = -258.049549185247 + Two electron energy = 85.946203771619 + Nuclear repulsion energy = 33.324745443329 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.7978 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000249 0.000000 -2.315410 0.000010 0.000000 -0.046122 + 2 h -0.000241 0.000000 0.059609 -0.000004 0.000000 0.023974 + 3 h 2.012647 0.000000 -2.655328 0.004601 0.000000 0.011768 + 4 h -1.005844 -1.742727 -2.655952 -0.002304 -0.003987 0.011766 + 5 h -1.005844 1.742727 -2.655952 -0.002304 0.003987 0.011766 + 6 x -1.889967 0.000000 0.059218 0.000000 0.000000 0.000000 + 7 f -0.000726 0.000000 2.405848 0.000002 0.000000 -0.013152 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -138.77859997 9.1D-04 0.01336 0.00751 0.00408 0.01226 297.7 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.25681 0.01082 + 2+Stretch ch 3 1 1.08000 0.00258 + 3+Bend a1 3 1 2 99.59928 -0.01336 + 4+Stretch ch 4 1 1.08000 0.00258 + 5+Bend a1 4 1 2 99.59928 -0.01336 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.08000 0.00258 + 8+Bend a1 5 1 2 99.59928 -0.01336 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.24158 -0.01315 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.25681 0.01082 + 2+Stretch ch 3 1 1.08000 0.00258 + 3+Bend a1 3 1 2 99.59928 -0.01336 + 4+Stretch ch 4 1 1.08000 0.00258 + 5+Bend a1 4 1 2 99.59928 -0.01336 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.08000 0.00258 + 8+Bend a1 5 1 2 99.59928 -0.01336 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.24158 -0.01315 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Hessian eigenvalues: positive= 14 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap=-9.3D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.25681 -0.52150 + 2+Stretch ch 3 1 1.08000 0.01084 + 3+Bend a1 3 1 2 99.59928 0.26660 + 4+Stretch ch 4 1 1.08000 0.01084 + 5+Bend a1 4 1 2 99.59928 0.26660 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.08000 0.01084 + 8+Bend a1 5 1 2 99.59928 0.26660 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.24158 0.71726 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Restricting large step in mode 1 eval=-1.0D-01 step=-2.4D-01 new=-1.0D-01 + Search mode= 1 eval=-1.0D-01 grad=-2.6D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.93 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00206321 0.00000000 -1.22800998 + 2 h 1.0000 -0.00207655 0.00000000 0.05966252 + 3 h 1.0000 1.06215577 0.00000000 -1.41051196 + 4 h 1.0000 -0.52708655 -0.91755422 -1.41562124 + 5 h 1.0000 -0.52708655 0.91755422 -1.41562124 + 6 x 0.0000 -1.00207138 0.00000000 0.05644762 + 7 f 9.0000 -0.00589796 0.00000000 1.24831527 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.5930818646 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0657553957 0.0000000000 -0.5958576756 + + NWChem SCF Module + ----------------- + + + CH3 + HF -> CH4 + F + + + + ao basis = "ao basis" + functions = 26 + atoms = 7 + alpha electrons = 10 + beta electrons = 9 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 297.8s + + + Starting SCF solution at 297.8s + + + + Final UHF results + ------------------ + + Total SCF energy = -138.777891187443 + One electron energy = -258.661111926563 + Two electron energy = 86.290138874492 + Nuclear repulsion energy = 33.593081864628 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8002 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.003899 0.000000 -2.320602 0.000090 0.000000 -0.027280 + 2 h -0.003924 0.000000 0.112746 -0.000007 0.000000 0.003217 + 3 h 2.007183 0.000000 -2.665481 0.001162 0.000000 0.008712 + 4 h -0.996049 -1.733926 -2.675136 -0.000623 -0.001031 0.008708 + 5 h -0.996049 1.733926 -2.675136 -0.000623 0.001031 0.008708 + 6 x -1.893640 0.000000 0.106671 0.000000 0.000000 0.000000 + 7 f -0.011146 0.000000 2.358974 0.000002 0.000000 -0.002065 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -138.77789119 7.1D-04 0.00945 0.00427 0.02032 0.05317 300.2 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.28768 0.00115 + 2+Stretch ch 3 1 1.07569 -0.00033 + 3+Bend a1 3 1 2 99.95230 -0.00945 + 4+Stretch ch 4 1 1.07569 -0.00033 + 5+Bend a1 4 1 2 99.95230 -0.00945 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07569 -0.00033 + 8+Bend a1 5 1 2 99.95230 -0.00945 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.18866 -0.00206 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.28768 0.00115 + 2+Stretch ch 3 1 1.07569 -0.00033 + 3+Bend a1 3 1 2 99.95230 -0.00945 + 4+Stretch ch 4 1 1.07569 -0.00033 + 5+Bend a1 4 1 2 99.95230 -0.00945 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07569 -0.00033 + 8+Bend a1 5 1 2 99.95230 -0.00945 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.18866 -0.00206 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Hessian eigenvalues: positive= 14 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.6D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.28768 -0.57206 + 2+Stretch ch 3 1 1.07569 0.00082 + 3+Bend a1 3 1 2 99.95230 0.10950 + 4+Stretch ch 4 1 1.07569 0.00082 + 5+Bend a1 4 1 2 99.95230 0.10950 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07569 0.00082 + 8+Bend a1 5 1 2 99.95230 0.10950 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.18866 0.79798 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Restricting large step in mode 2 eval= 9.4D-02 step= 1.6D-01 new= 1.0D-01 + Search mode= 1 eval=-1.4D-01 grad=-5.4D-03 step=-3.8D-02 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00373285 0.00000000 -1.21757792 + 2 h 1.0000 -0.00396680 0.00000000 0.08504659 + 3 h 1.0000 1.05942664 0.00000000 -1.42702378 + 4 h 1.0000 -0.52220177 -0.91316954 -1.43637258 + 5 h 1.0000 -0.52220177 0.91316954 -1.43637258 + 6 x 0.0000 -1.00394933 0.00000000 0.07913582 + 7 f 9.0000 -0.01083984 0.00000000 1.24782545 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.6611217950 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1211410569 0.0000000000 -0.5475685716 + + NWChem SCF Module + ----------------- + + + CH3 + HF -> CH4 + F + + + + ao basis = "ao basis" + functions = 26 + atoms = 7 + alpha electrons = 10 + beta electrons = 9 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 300.4s + + + Starting SCF solution at 300.4s + + + + Final UHF results + ------------------ + + Total SCF energy = -138.779018684741 + One electron energy = -258.819731865393 + Two electron energy = 86.379591385631 + Nuclear repulsion energy = 33.661121795021 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.7980 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.007054 0.000000 -2.300889 0.000077 0.000000 -0.012931 + 2 h -0.007496 0.000000 0.160715 0.000012 0.000000 -0.001937 + 3 h 2.002026 0.000000 -2.696684 0.000771 0.000000 0.004690 + 4 h -0.986818 -1.725640 -2.714351 -0.000427 -0.000692 0.004683 + 5 h -0.986818 1.725640 -2.714351 -0.000427 0.000692 0.004683 + 6 x -1.897189 0.000000 0.149545 0.000000 0.000000 0.000000 + 7 f -0.020484 0.000000 2.358048 -0.000006 0.000000 0.000812 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -138.77901868 -1.1D-03 0.00511 0.00232 0.02072 0.04803 302.8 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.30265 -0.00112 + 2+Stretch ch 3 1 1.07627 -0.00016 + 3+Bend a1 3 1 2 101.56022 -0.00511 + 4+Stretch ch 4 1 1.07627 -0.00016 + 5+Bend a1 4 1 2 101.56022 -0.00511 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07627 -0.00016 + 8+Bend a1 5 1 2 101.56022 -0.00511 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.16280 0.00081 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.30265 -0.00112 + 2+Stretch ch 3 1 1.07627 -0.00016 + 3+Bend a1 3 1 2 101.56022 -0.00511 + 4+Stretch ch 4 1 1.07627 -0.00016 + 5+Bend a1 4 1 2 101.56022 -0.00511 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07627 -0.00016 + 8+Bend a1 5 1 2 101.56022 -0.00511 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.16280 0.00081 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Hessian eigenvalues: positive= 14 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.30265 -0.58416 + 2+Stretch ch 3 1 1.07627 0.00031 + 3+Bend a1 3 1 2 101.56022 0.11384 + 4+Stretch ch 4 1 1.07627 0.00031 + 5+Bend a1 4 1 2 101.56022 0.11384 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07627 0.00031 + 8+Bend a1 5 1 2 101.56022 0.11384 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.16280 0.78732 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Restricting large step in mode 2 eval= 6.5D-02 step= 1.3D-01 new= 1.0D-01 + Search mode= 1 eval=-1.4D-01 grad=-4.5D-04 step=-3.3D-03 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00486576 0.00000000 -1.20481666 + 2 h 1.0000 -0.00542155 0.00000000 0.10367861 + 3 h 1.0000 1.05483674 0.00000000 -1.44366663 + 4 h 1.0000 -0.51720582 -0.90764725 -1.45602594 + 5 h 1.0000 -0.51720582 0.90764725 -1.45602594 + 6 x 0.0000 -1.00539064 0.00000000 0.09581691 + 7 f 9.0000 -0.01447867 0.00000000 1.25570064 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.6614156304 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1627241573 0.0000000000 -0.3394592306 + + NWChem SCF Module + ----------------- + + + CH3 + HF -> CH4 + F + + + + ao basis = "ao basis" + functions = 26 + atoms = 7 + alpha electrons = 10 + beta electrons = 9 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 302.9s + + + Starting SCF solution at 302.9s + + + + Final UHF results + ------------------ + + Total SCF energy = -138.779586168479 + One electron energy = -258.815351800434 + Two electron energy = 86.374350001598 + Nuclear repulsion energy = 33.661415630357 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.7965 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.009195 0.000000 -2.276773 0.000030 0.000000 -0.003797 + 2 h -0.010245 0.000000 0.195924 0.000002 0.000000 -0.000302 + 3 h 1.993352 0.000000 -2.728134 0.000057 0.000000 0.001300 + 4 h -0.977377 -1.715205 -2.751490 -0.000044 -0.000058 0.001299 + 5 h -0.977377 1.715205 -2.751490 -0.000044 0.000058 0.001299 + 6 x -1.899913 0.000000 0.181068 0.000000 0.000000 0.000000 + 7 f -0.027361 0.000000 2.372930 -0.000002 0.000000 0.000200 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -138.77958617 -5.7D-04 0.00138 0.00063 0.01864 0.03726 305.3 + + + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.30854 -0.00010 + 2+Stretch ch 3 1 1.07680 -0.00023 + 3+Bend a1 3 1 2 103.26614 -0.00138 + 4+Stretch ch 4 1 1.07680 -0.00023 + 5+Bend a1 4 1 2 103.26614 -0.00138 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07680 -0.00023 + 8+Bend a1 5 1 2 103.26614 -0.00138 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.15206 0.00020 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Hessian eigenvalues: positive= 14 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.30854 -0.58326 + 2+Stretch ch 3 1 1.07680 0.00033 + 3+Bend a1 3 1 2 103.26614 0.12090 + 4+Stretch ch 4 1 1.07680 0.00033 + 5+Bend a1 4 1 2 103.26614 0.12090 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07680 0.00033 + 8+Bend a1 5 1 2 103.26614 0.12090 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.15206 0.78483 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Search mode= 1 eval=-1.4D-01 grad=-2.8D-04 step=-2.1D-03 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00527039 0.00000000 -1.20005511 + 2 h 1.0000 -0.00597648 0.00000000 0.11061194 + 3 h 1.0000 1.05334373 0.00000000 -1.44962071 + 4 h 1.0000 -0.51543847 -0.90577017 -1.46308247 + 5 h 1.0000 -0.51543847 0.90577017 -1.46308247 + 6 x 0.0000 -1.00593967 0.00000000 0.10203122 + 7 f 9.0000 -0.01582104 0.00000000 1.25785860 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.6666361643 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1781571054 0.0000000000 -0.2735888806 + + NWChem SCF Module + ----------------- + + + CH3 + HF -> CH4 + F + + + + ao basis = "ao basis" + functions = 26 + atoms = 7 + alpha electrons = 10 + beta electrons = 9 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 305.4s + + + Starting SCF solution at 305.4s + + + + Final UHF results + ------------------ + + Total SCF energy = -138.779629144902 + One electron energy = -258.824718201026 + Two electron energy = 86.378452891782 + Nuclear repulsion energy = 33.666636164342 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.7959 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.009960 0.000000 -2.267775 -0.000001 0.000000 0.000181 + 2 h -0.011294 0.000000 0.209026 0.000002 0.000000 -0.000113 + 3 h 1.990531 0.000000 -2.739386 0.000000 0.000000 -0.000036 + 4 h -0.974037 -1.711657 -2.764825 0.000000 0.000000 -0.000036 + 5 h -0.974037 1.711657 -2.764825 0.000000 0.000000 -0.000036 + 6 x -1.900950 0.000000 0.192811 0.000000 0.000000 0.000000 + 7 f -0.029897 0.000000 2.377008 -0.000001 0.000000 0.000040 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -138.77962914 -4.3D-05 0.00007 0.00003 0.00673 0.01335 307.8 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.31072 -0.00007 + 2+Stretch ch 3 1 1.07738 0.00001 + 3+Bend a1 3 1 2 103.88540 0.00004 + 4+Stretch ch 4 1 1.07738 0.00001 + 5+Bend a1 4 1 2 103.88540 0.00004 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07738 0.00001 + 8+Bend a1 5 1 2 103.88540 0.00004 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.14729 0.00004 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.31072 -0.00007 + 2+Stretch ch 3 1 1.07738 0.00001 + 3+Bend a1 3 1 2 103.88540 0.00004 + 4+Stretch ch 4 1 1.07738 0.00001 + 5+Bend a1 4 1 2 103.88540 0.00004 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07738 0.00001 + 8+Bend a1 5 1 2 103.88540 0.00004 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.14729 0.00004 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Hessian eigenvalues: positive= 14 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.31072 -0.58420 + 2+Stretch ch 3 1 1.07738 0.00012 + 3+Bend a1 3 1 2 103.88540 0.11436 + 4+Stretch ch 4 1 1.07738 0.00012 + 5+Bend a1 4 1 2 103.88540 0.11436 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07738 0.00012 + 8+Bend a1 5 1 2 103.88540 0.11436 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.14729 0.78706 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + Search mode= 1 eval=-1.4D-01 grad= 8.7D-05 step= 6.3D-04 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00525596 0.00000000 -1.20013176 + 2 h 1.0000 -0.00595737 0.00000000 0.11037467 + 3 h 1.0000 1.05335290 0.00000000 -1.44952056 + 4 h 1.0000 -0.51547682 -0.90579742 -1.46294423 + 5 h 1.0000 -0.51547682 0.90579742 -1.46294423 + 6 x 0.0000 -1.00592076 0.00000000 0.10181850 + 7 f 9.0000 -0.01577708 0.00000000 1.25800861 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.6646556980 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1776646451 0.0000000000 -0.2716433291 + + NWChem SCF Module + ----------------- + + + CH3 + HF -> CH4 + F + + + + ao basis = "ao basis" + functions = 26 + atoms = 7 + alpha electrons = 10 + beta electrons = 9 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 307.9s + + + Starting SCF solution at 307.9s + + + + Final UHF results + ------------------ + + Total SCF energy = -138.779629141360 + One electron energy = -258.820382077178 + Two electron energy = 86.376097237825 + Nuclear repulsion energy = 33.664655697993 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.7959 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.009932 0.000000 -2.267920 0.000000 0.000000 -0.000014 + 2 h -0.011258 0.000000 0.208578 0.000000 0.000000 0.000011 + 3 h 1.990548 0.000000 -2.739197 -0.000002 0.000000 0.000001 + 4 h -0.974110 -1.711709 -2.764564 0.000001 0.000002 0.000001 + 5 h -0.974110 1.711709 -2.764564 0.000001 -0.000002 0.000001 + 6 x -1.900915 0.000000 0.192409 0.000000 0.000000 0.000000 + 7 f -0.029814 0.000000 2.377292 0.000000 0.000000 -0.000001 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -138.77962914 3.5D-09 0.00001 0.00000 0.00018 0.00045 310.0 + ok ok ok ok + + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.31055 0.00001 + 2+Stretch ch 3 1 1.07736 0.00000 + 3+Bend a1 3 1 2 103.87456 0.00000 + 4+Stretch ch 4 1 1.07736 0.00000 + 5+Bend a1 4 1 2 103.87456 0.00000 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07736 0.00000 + 8+Bend a1 5 1 2 103.87456 0.00000 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.14768 0.00000 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -138.77962914 3.5D-09 0.00001 0.00000 0.00018 0.00045 310.0 + ok ok ok ok + + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.31055 0.00001 + 2+Stretch ch 3 1 1.07736 0.00000 + 3+Bend a1 3 1 2 103.87456 0.00000 + 4+Stretch ch 4 1 1.07736 0.00000 + 5+Bend a1 4 1 2 103.87456 0.00000 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07736 0.00000 + 8+Bend a1 5 1 2 103.87456 0.00000 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.14768 0.00000 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00525596 0.00000000 -1.20013176 + 2 h 1.0000 -0.00595737 0.00000000 0.11037467 + 3 h 1.0000 1.05335290 0.00000000 -1.44952056 + 4 h 1.0000 -0.51547682 -0.90579742 -1.46294423 + 5 h 1.0000 -0.51547682 0.90579742 -1.46294423 + 6 x 0.0000 -1.00592076 0.00000000 0.10181850 + 7 f 9.0000 -0.01577708 0.00000000 1.25800861 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 33.6646556980 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1776646451 0.0000000000 -0.2716433291 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Constants are marked with an asterisk (*). + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch ch0 2 1 1.31055 0.06055 + 2+Stretch ch 3 1 1.07736 -0.00264 + 3+Bend a1 3 1 2 103.87456 3.87456 + 4+Stretch ch 4 1 1.07736 -0.00264 + 5+Bend a1 4 1 2 103.87456 3.87456 + 6*Torsion a120 4 1 2 3 120.00000 0.00000 + 7+Stretch ch 5 1 1.07736 -0.00264 + 8+Bend a1 5 1 2 103.87456 3.87456 + 9*Torsion -a120 5 1 2 3 -120.00000 0.00000 + 10*Stretch one 6 2 1.00000 0.00000 + 11*Bend a90 6 2 1 90.00000 0.00000 + 12*Torsion a180 6 2 1 3 -180.00000 0.00000 + 13 Stretch hf 7 2 1.14768 -0.10232 + 14*Bend a90 7 2 6 90.00000 0.00000 + 15*Torsion a180 7 2 6 1 -180.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 h | 1 c | 2.03591 | 1.07736 + 4 h | 1 c | 2.03591 | 1.07736 + 5 h | 1 c | 2.03591 | 1.07736 + 6 x | 1 c | 3.11521 | 1.64850 + 6 x | 2 h | 1.88973 | 1.00000 + 6 x | 4 h | 3.54014 | 1.87336 + 6 x | 5 h | 3.54014 | 1.87336 + 7 f | 6 x | 2.87658 | 1.52222 + ------------------------------------------------------------------------------ + number of included internuclear distances: 8 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 h | 1 c | 4 h | 114.44 + 3 h | 1 c | 5 h | 114.44 + 3 h | 1 c | 6 x | 141.22 + 4 h | 1 c | 5 h | 114.44 + 4 h | 1 c | 6 x | 84.04 + 5 h | 1 c | 6 x | 84.04 + 4 h | 1 c | 6 x | 84.04 + 5 h | 1 c | 6 x | 84.04 + 1 c | 6 x | 2 h | 52.66 + 6 x | 1 c | 4 h | 84.04 + 6 x | 1 c | 5 h | 84.04 + 1 c | 6 x | 7 f | 101.59 + 2 h | 6 x | 4 h | 75.25 + 2 h | 6 x | 5 h | 75.25 + 2 h | 6 x | 7 f | 48.93 + 4 h | 6 x | 5 h | 57.83 + 4 h | 6 x | 7 f | 117.65 + 5 h | 6 x | 7 f | 117.65 + ------------------------------------------------------------------------------ + number of included internuclear angles: 18 + ============================================================================== + + + + + Task times cpu: 17.8s wall: 17.9s + + + NWChem Input Module + ------------------- + + + H3CO <-> H2COH + -------------- + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + ------ + auto-z + ------ + Looking for out-of-plane bends + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.01768833 0.00000000 -0.68118028 + 2 o 8.0000 -0.01768833 0.00000000 0.79881972 + 3 h 1.0000 1.29788134 0.00000000 -0.20235208 + 4 h 1.0000 -0.52512235 -0.87890150 -1.05056203 + 5 h 1.0000 -0.52512235 0.87890150 -1.05056203 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 32.6678346073 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.48000 + 2 Stretch 1 3 1.40000 + 3 Stretch 1 4 1.08000 + 4 Stretch 1 5 1.08000 + 5 Bend 2 1 3 70.00000 + 6 Bend 2 1 4 110.00000 + 7 Bend 2 1 5 110.00000 + 8 Bend 3 1 4 123.95136 + 9 Bend 3 1 5 123.95136 + 10 Bend 4 1 5 108.93730 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 o | 1 c | 2.79679 | 1.48000 + 4 h | 1 c | 2.04090 | 1.08000 + 5 h | 1 c | 2.04090 | 1.08000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 o | 1 c | 4 h | 110.00 + 2 o | 1 c | 5 h | 110.00 + 4 h | 1 c | 5 h | 108.94 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + H3CO <-> H2COH + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.100000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 100 + initial hessian option (inhess) = 0 + line search option (linopt) = 0 + hessian update option (modupd) = 2 + saddle point option (modsad) = 1 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ----------------------- + Transition State Search + ----------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.01768833 0.00000000 -0.68118028 + 2 o 8.0000 -0.01768833 0.00000000 0.79881972 + 3 h 1.0000 1.29788134 0.00000000 -0.20235208 + 4 h 1.0000 -0.52512235 -0.87890150 -1.05056203 + 5 h 1.0000 -0.52512235 0.87890150 -1.05056203 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 32.6678346073 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 310.2s + + + !! nbf/nmo/basis-name mismatch + nbf= 24 nbf_file= 26 + nmo= 24nmo_file= 26 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Load of old vectors failed. Forcing atomic density guess + + + Starting SCF solution at 310.4s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.706031583615 + One electron energy = -220.055731629843 + Two electron energy = 73.681865438898 + Nuclear repulsion energy = 32.667834607329 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.7600 + + Time for solution = 1.1s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.033426 0.000000 -1.287244 -0.050165 0.000000 -0.084812 + 2 o -0.033426 0.000000 1.509550 0.034674 0.000000 -0.007011 + 3 h 2.452640 0.000000 -0.382390 0.058868 0.000000 0.077959 + 4 h -0.992337 -1.660883 -1.985274 -0.021688 0.006884 0.006932 + 5 h -0.992337 1.660883 -1.985274 -0.021688 -0.006884 0.006932 + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -113.70603158 0.0D+00 0.08198 0.03537 0.00000 0.00000 313.2 + ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.48000 -0.00701 + 2 Stretch 1 3 1.40000 0.08198 + 3 Stretch 1 4 1.08000 0.00222 + 4 Stretch 1 5 1.08000 0.00222 + 5 Bend 2 1 3 70.00000 -0.06626 + 6 Bend 2 1 4 110.00000 -0.01495 + 7 Bend 2 1 5 110.00000 -0.01495 + 8 Bend 3 1 4 123.95136 0.02093 + 9 Bend 3 1 5 123.95136 0.02093 + 10 Bend 4 1 5 108.93730 -0.00403 + + Hessian eigenvalues: positive= 10 negative= 0 zero= 0 + Initial step taken uphill + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.48000 0.00000 + 2 Stretch 1 3 1.40000 0.74876 + 3 Stretch 1 4 1.08000 0.00000 + 4 Stretch 1 5 1.08000 0.00000 + 5 Bend 2 1 3 70.00000 -0.60522 + 6 Bend 2 1 4 110.00000 0.00000 + 7 Bend 2 1 5 110.00000 0.00000 + 8 Bend 3 1 4 123.95136 0.19115 + 9 Bend 3 1 5 123.95136 0.19115 + 10 Bend 4 1 5 108.93730 0.00000 + + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.02506584 0.00000000 -0.69326318 + 2 o 8.0000 -0.00271548 0.00000000 0.78656804 + 3 h 1.0000 1.32063708 0.00000000 -0.17130843 + 4 h 1.0000 -0.54029789 -0.87798923 -1.05391656 + 5 h 1.0000 -0.54029789 0.87798923 -1.05391656 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 32.6223535047 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.1283547236 0.0000000000 -0.2762331286 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 313.4s + + + Starting SCF solution at 313.4s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.694174052529 + One electron energy = -219.965644585385 + Two electron energy = 73.649117028184 + Nuclear repulsion energy = 32.622353504672 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.7783 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.047368 0.000000 -1.310077 -0.044953 0.000000 -0.082141 + 2 o -0.005132 0.000000 1.486398 0.030017 0.000000 -0.006214 + 3 h 2.495642 0.000000 -0.323726 0.058692 0.000000 0.073348 + 4 h -1.021015 -1.659159 -1.991614 -0.021878 0.007376 0.007504 + 5 h -1.021015 1.659159 -1.991614 -0.021878 -0.007376 0.007504 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -113.69417405 1.2D-02 0.08124 0.03435 0.02443 0.05788 316.1 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.48000 -0.00576 + 2 Stretch 1 3 1.44338 0.08124 + 3 Stretch 1 4 1.08000 0.00194 + 4 Stretch 1 5 1.08000 0.00194 + 5 Bend 2 1 3 67.93504 -0.06148 + 6 Bend 2 1 4 109.94419 -0.01685 + 7 Bend 2 1 5 109.94419 -0.01685 + 8 Bend 3 1 4 124.43981 0.01959 + 9 Bend 3 1 5 124.43981 0.01959 + 10 Bend 4 1 5 108.77092 -0.00638 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap=-9.4D-01 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.48000 0.02904 + 2 Stretch 1 3 1.44338 -0.59890 + 3 Stretch 1 4 1.08000 -0.00611 + 4 Stretch 1 5 1.08000 -0.00611 + 5 Bend 2 1 3 67.93504 0.77670 + 6 Bend 2 1 4 109.94419 -0.11421 + 7 Bend 2 1 5 109.94419 -0.11421 + 8 Bend 3 1 4 124.43981 -0.06731 + 9 Bend 3 1 5 124.43981 -0.06731 + 10 Bend 4 1 5 108.77092 -0.04461 + + Restricting large step in mode 1 eval=-4.7D-02 step=-4.0D-01 new=-1.0D-01 + Restricting large step in mode 5 eval= 5.9D-02 step= 4.8D-01 new= 1.0D-01 + Restricting large step in mode 6 eval= 1.2D-01 step=-2.0D-01 new=-1.0D-01 + Search mode= 1 eval=-4.7D-02 grad=-9.5D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.75 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.03829946 0.00000000 -0.69375729 + 2 o 8.0000 0.03565285 0.00000000 0.78680952 + 3 h 1.0000 1.28711068 0.00000000 -0.15175555 + 4 h 1.0000 -0.53610205 -0.88266470 -1.06356668 + 5 h 1.0000 -0.53610205 0.88266470 -1.06356668 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 32.6991053707 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5108545626 -0.0000000001 -0.2777075296 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 316.2s + + + Starting SCF solution at 316.2s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.692436975803 + One electron energy = -220.095008046121 + Two electron energy = 73.703465699637 + Nuclear repulsion energy = 32.699105370681 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8075 + + Time for solution = 0.9s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.072375 0.000000 -1.311011 -0.041710 0.000000 -0.073372 + 2 o 0.067374 0.000000 1.486854 0.028327 0.000000 -0.003859 + 3 h 2.432286 0.000000 -0.286776 0.051047 0.000000 0.067061 + 4 h -1.013086 -1.667994 -2.009850 -0.018832 0.006520 0.005085 + 5 h -1.013086 1.667994 -2.009850 -0.018832 -0.006520 0.005085 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -113.69243698 1.7D-03 0.07263 0.03058 0.02836 0.07220 318.9 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.48241 -0.00244 + 2 Stretch 1 3 1.43195 0.07263 + 3 Stretch 1 4 1.07873 0.00161 + 4 Stretch 1 5 1.07873 0.00161 + 5 Bend 2 1 3 64.89934 -0.05518 + 6 Bend 2 1 4 111.43299 -0.01359 + 7 Bend 2 1 5 111.43299 -0.01359 + 8 Bend 3 1 4 123.84134 0.01757 + 9 Bend 3 1 5 123.84134 0.01757 + 10 Bend 4 1 5 109.81851 -0.00554 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.7D-01 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.48241 0.03920 + 2 Stretch 1 3 1.43195 -0.41097 + 3 Stretch 1 4 1.07873 0.00331 + 4 Stretch 1 5 1.07873 0.00331 + 5 Bend 2 1 3 64.89934 0.88975 + 6 Bend 2 1 4 111.43299 -0.09961 + 7 Bend 2 1 5 111.43299 -0.09961 + 8 Bend 3 1 4 123.84134 -0.05198 + 9 Bend 3 1 5 123.84134 -0.05198 + 10 Bend 4 1 5 109.81851 -0.11239 + + Restricting large step in mode 1 eval=-9.5D-02 step=-4.9D-01 new=-1.0D-01 + Restricting large step in mode 3 eval= 4.8D-02 step= 2.6D-01 new= 1.0D-01 + Restricting large step in mode 5 eval= 9.0D-02 step=-4.3D-01 new=-1.0D-01 + Restricting large step in mode 6 eval= 9.2D-02 step= 1.7D-01 new= 1.0D-01 + Search mode= 1 eval=-9.5D-02 grad=-7.8D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.94 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.06422391 0.00000000 -0.68798440 + 2 o 8.0000 0.07519540 0.00000000 0.78486372 + 3 h 1.0000 1.24239078 0.00000000 -0.14020374 + 4 h 1.0000 -0.52055115 -0.89601564 -1.07125613 + 5 h 1.0000 -0.52055115 0.89601564 -1.07125613 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 32.8796281677 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.7889762263 0.0000000015 -0.2489008319 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 319.0s + + + Starting SCF solution at 319.0s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.692942396933 + One electron energy = -220.421587682585 + Two electron energy = 73.849017117924 + Nuclear repulsion energy = 32.879628167728 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8307 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.121366 0.000000 -1.300102 -0.042880 0.000000 -0.061429 + 2 o 0.142099 0.000000 1.483177 0.026261 0.000000 -0.002169 + 3 h 2.347778 0.000000 -0.264947 0.042826 0.000000 0.057582 + 4 h -0.983699 -1.693224 -2.024381 -0.013104 0.004231 0.003008 + 5 h -0.983699 1.693224 -2.024381 -0.013104 -0.004231 0.003008 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -113.69294240 -5.1D-04 0.06176 0.02552 0.03521 0.08331 321.5 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.47943 0.00032 + 2 Stretch 1 3 1.41679 0.06176 + 3 Stretch 1 4 1.07609 0.00096 + 4 Stretch 1 5 1.07609 0.00096 + 5 Bend 2 1 3 61.84730 -0.04628 + 6 Bend 2 1 4 113.23775 -0.00862 + 7 Bend 2 1 5 113.23775 -0.00862 + 8 Bend 3 1 4 121.92367 0.01419 + 9 Bend 3 1 5 121.92367 0.01419 + 10 Bend 4 1 5 112.74519 -0.00205 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.47943 0.05588 + 2 Stretch 1 3 1.41679 -0.41081 + 3 Stretch 1 4 1.07609 0.00637 + 4 Stretch 1 5 1.07609 0.00637 + 5 Bend 2 1 3 61.84730 0.88218 + 6 Bend 2 1 4 113.23775 -0.10708 + 7 Bend 2 1 5 113.23775 -0.10708 + 8 Bend 3 1 4 121.92367 -0.02292 + 9 Bend 3 1 5 121.92367 -0.02292 + 10 Bend 4 1 5 112.74519 -0.16062 + + Restricting large step in mode 1 eval=-1.1D-01 step=-4.4D-01 new=-1.0D-01 + Restricting large step in mode 2 eval= 4.4D-02 step= 2.9D-01 new= 1.0D-01 + Restricting large step in mode 5 eval= 8.6D-02 step= 1.5D-01 new= 1.0D-01 + Restricting large step in mode 6 eval= 9.8D-02 step=-3.7D-01 new=-1.0D-01 + Search mode= 1 eval=-1.1D-01 grad=-6.5D-02 step=-1.0D-01 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.09540575 0.00000000 -0.67527902 + 2 o 8.0000 0.11531561 0.00000000 0.77851250 + 3 h 1.0000 1.19449998 0.00000000 -0.13116961 + 4 h 1.0000 -0.50107494 -0.90821037 -1.07895028 + 5 h 1.0000 -0.50107494 0.90821037 -1.07895028 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 33.1831778427 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.0250639950 -0.0000000105 -0.2128667839 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 321.7s + + + Starting SCF solution at 321.7s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.693356932839 + One electron energy = -220.984642399801 + Two electron energy = 74.108107624270 + Nuclear repulsion energy = 33.183177842692 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8445 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.180291 0.000000 -1.276092 -0.042137 0.000000 -0.043762 + 2 o 0.217915 0.000000 1.471175 0.021892 0.000000 -0.001928 + 3 h 2.257278 0.000000 -0.247875 0.034249 0.000000 0.044268 + 4 h -0.946894 -1.716269 -2.038920 -0.007002 0.002614 0.000711 + 5 h -0.946894 1.716269 -2.038920 -0.007002 -0.002614 0.000711 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -113.69335693 -4.1D-04 0.04876 0.01933 0.03799 0.08880 324.3 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.46898 0.00123 + 2 Stretch 1 3 1.39997 0.04876 + 3 Stretch 1 4 1.07348 0.00017 + 4 Stretch 1 5 1.07348 0.00017 + 5 Bend 2 1 3 58.88160 -0.03423 + 6 Bend 2 1 4 115.23670 -0.00282 + 7 Bend 2 1 5 115.23670 -0.00282 + 8 Bend 3 1 4 119.62632 0.00922 + 9 Bend 3 1 5 119.62632 0.00922 + 10 Bend 4 1 5 115.56737 0.00067 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.46898 0.07457 + 2 Stretch 1 3 1.39997 -0.38730 + 3 Stretch 1 4 1.07348 0.00626 + 4 Stretch 1 5 1.07348 0.00626 + 5 Bend 2 1 3 58.88160 0.88424 + 6 Bend 2 1 4 115.23670 -0.11302 + 7 Bend 2 1 5 115.23670 -0.11302 + 8 Bend 3 1 4 119.62632 0.00362 + 9 Bend 3 1 5 119.62632 0.00362 + 10 Bend 4 1 5 115.56737 -0.19211 + + Restricting large step in mode 1 eval=-1.3D-01 step=-3.3D-01 new=-1.0D-01 + Restricting large step in mode 2 eval= 4.6D-02 step= 2.2D-01 new= 1.0D-01 + Restricting large step in mode 6 eval= 1.0D-01 step=-3.0D-01 new=-1.0D-01 + Search mode= 1 eval=-1.3D-01 grad=-4.8D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.85 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.10553747 0.00000000 -0.67668627 + 2 o 8.0000 0.14905281 0.00000000 0.75969403 + 3 h 1.0000 1.14545357 -0.00000001 -0.11686604 + 4 h 1.0000 -0.48835446 -0.91879819 -1.07598920 + 5 h 1.0000 -0.48835447 0.91879819 -1.07598920 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 33.5696609417 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.3756114949 0.0000000458 -0.4750957074 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 324.4s + + + Starting SCF solution at 324.4s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.693337253424 + One electron energy = -221.712835648735 + Two electron energy = 74.449837453618 + Nuclear repulsion energy = 33.569660941694 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8444 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.199437 0.000000 -1.278752 -0.027149 0.000000 -0.029488 + 2 o 0.281669 0.000000 1.435614 0.012778 0.000000 -0.001987 + 3 h 2.164593 0.000000 -0.220845 0.022074 0.000000 0.028367 + 4 h -0.922856 -1.736277 -2.033325 -0.003852 0.000859 0.001554 + 5 h -0.922856 1.736277 -2.033325 -0.003852 -0.000859 0.001554 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -113.69333725 2.0D-05 0.03174 0.01230 0.03367 0.09228 327.0 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.45877 0.00027 + 2 Stretch 1 3 1.37054 0.03174 + 3 Stretch 1 4 1.07247 0.00006 + 4 Stretch 1 5 1.07247 0.00006 + 5 Bend 2 1 3 55.84045 -0.02061 + 6 Bend 2 1 4 115.39808 -0.00276 + 7 Bend 2 1 5 115.39808 -0.00276 + 8 Bend 3 1 4 118.54809 0.00569 + 9 Bend 3 1 5 118.54809 0.00569 + 10 Bend 4 1 5 117.89967 0.00108 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.45877 0.08302 + 2 Stretch 1 3 1.37054 -0.32135 + 3 Stretch 1 4 1.07247 0.00593 + 4 Stretch 1 5 1.07247 0.00593 + 5 Bend 2 1 3 55.84045 0.90602 + 6 Bend 2 1 4 115.39808 -0.08413 + 7 Bend 2 1 5 115.39808 -0.08413 + 8 Bend 3 1 4 118.54809 0.02628 + 9 Bend 3 1 5 118.54809 0.02628 + 10 Bend 4 1 5 117.89967 -0.23100 + + Restricting large step in mode 1 eval=-1.8D-01 step=-1.5D-01 new=-1.0D-01 + Restricting large step in mode 6 eval= 1.4D-01 step=-1.9D-01 new=-1.0D-01 + Search mode= 1 eval=-1.8D-01 grad=-2.8D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.87 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.11215369 0.00000001 -0.67672195 + 2 o 8.0000 0.18366030 0.00000002 0.74390845 + 3 h 1.0000 1.09897382 -0.00000003 -0.10072587 + 4 h 1.0000 -0.47911021 -0.92436572 -1.07614866 + 5 h 1.0000 -0.47911025 0.92436572 -1.07614865 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 33.9376203836 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.7708879518 0.0000003935 -0.6842457331 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 327.1s + + + Starting SCF solution at 327.1s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.693423878244 + One electron energy = -222.395848343708 + Two electron energy = 74.764804081839 + Nuclear repulsion energy = 33.937620383625 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8320 + + Time for solution = 0.8s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.211940 0.000000 -1.278819 -0.006730 0.000000 -0.014363 + 2 o 0.347068 0.000000 1.405783 0.003520 0.000000 0.002103 + 3 h 2.076759 0.000000 -0.190344 0.007015 0.000000 0.009148 + 4 h -0.905387 -1.746798 -2.033626 -0.001902 0.000173 0.001556 + 5 h -0.905387 1.746798 -2.033626 -0.001902 -0.000173 0.001556 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -113.69342388 -8.7D-05 0.01026 0.00419 0.03140 0.08751 329.7 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.45110 0.00278 + 2 Stretch 1 3 1.34112 0.01026 + 3 Stretch 1 4 1.07175 -0.00008 + 4 Stretch 1 5 1.07175 -0.00008 + 5 Bend 2 1 3 52.80240 -0.00581 + 6 Bend 2 1 4 115.76352 -0.00249 + 7 Bend 2 1 5 115.76352 -0.00249 + 8 Bend 3 1 4 117.98673 0.00286 + 9 Bend 3 1 5 117.98673 0.00286 + 10 Bend 4 1 5 119.19273 0.00032 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.45110 0.10830 + 2 Stretch 1 3 1.34112 -0.31568 + 3 Stretch 1 4 1.07175 0.00439 + 4 Stretch 1 5 1.07175 0.00439 + 5 Bend 2 1 3 52.80240 0.90869 + 6 Bend 2 1 4 115.76352 -0.07936 + 7 Bend 2 1 5 115.76352 -0.07936 + 8 Bend 3 1 4 117.98673 0.03111 + 9 Bend 3 1 5 117.98673 0.03111 + 10 Bend 4 1 5 119.19273 -0.21984 + + Search mode= 1 eval=-2.3D-01 grad=-7.7D-03 step=-3.3D-02 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.12302181 0.00000000 -0.66544319 + 2 o 8.0000 0.20043883 0.00000023 0.73855088 + 3 h 1.0000 1.07589008 -0.00000025 -0.09876715 + 4 h 1.0000 -0.47052343 -0.92495551 -1.08008871 + 5 h 1.0000 -0.47052370 0.92495553 -1.08008852 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 34.1886973513 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8901468999 0.0000030931 -0.6485473122 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 329.9s + + + Starting SCF solution at 329.9s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.693635851955 + One electron energy = -222.862316726601 + Two electron energy = 74.979983523309 + Nuclear repulsion energy = 34.188697351337 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8229 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.232478 0.000000 -1.257505 0.000911 0.000000 -0.001622 + 2 o 0.378774 0.000000 1.395659 0.001241 -0.000001 0.000118 + 3 h 2.033137 0.000000 -0.186643 -0.001061 0.000000 0.001344 + 4 h -0.889160 -1.747912 -2.041072 -0.000545 0.000283 0.000080 + 5 h -0.889161 1.747913 -2.041071 -0.000546 -0.000283 0.000080 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -113.69363585 -2.1D-04 0.00186 0.00071 0.01723 0.04333 332.4 + + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.44077 0.00039 + 2 Stretch 1 3 1.32609 -0.00038 + 3 Stretch 1 4 1.07156 -0.00010 + 4 Stretch 1 5 1.07156 -0.00010 + 5 Bend 2 1 3 51.72807 -0.00186 + 6 Bend 2 1 4 116.73631 -0.00030 + 7 Bend 2 1 5 116.73629 -0.00030 + 8 Bend 3 1 4 117.29376 0.00074 + 9 Bend 3 1 5 117.29379 0.00074 + 10 Bend 4 1 5 119.35325 -0.00003 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.44077 0.10582 + 2 Stretch 1 3 1.32609 -0.34941 + 3 Stretch 1 4 1.07156 0.00330 + 4 Stretch 1 5 1.07156 0.00329 + 5 Bend 2 1 3 51.72807 0.89805 + 6 Bend 2 1 4 116.73631 -0.05925 + 7 Bend 2 1 5 116.73629 -0.05924 + 8 Bend 3 1 4 117.29376 0.03150 + 9 Bend 3 1 5 117.29379 0.03149 + 10 Bend 4 1 5 119.35325 -0.22628 + + Search mode= 1 eval=-2.2D-01 grad=-1.4D-03 step=-6.4D-03 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.12903317 -0.00000005 -0.66218259 + 2 o 8.0000 0.20066022 0.00000185 0.73830748 + 3 h 1.0000 1.07789319 -0.00000198 -0.09947464 + 4 h 1.0000 -0.46862912 -0.92604119 -1.08124422 + 5 h 1.0000 -0.46863113 0.92604137 -1.08124271 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 34.1960237584 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8362762474 0.0000239812 -0.6209587863 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 332.6s + + + Starting SCF solution at 332.6s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.693647171796 + One electron energy = -222.879554287931 + Two electron energy = 74.989883357710 + Nuclear repulsion energy = 34.196023758425 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8240 + + Time for solution = 0.7s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.243837 0.000000 -1.251344 -0.000317 0.000000 0.000365 + 2 o 0.379193 0.000003 1.395199 -0.000097 0.000001 0.000287 + 3 h 2.036923 -0.000004 -0.187980 0.000459 -0.000001 -0.000113 + 4 h -0.885581 -1.749964 -2.043255 -0.000022 0.000060 -0.000270 + 5 h -0.885584 1.749964 -2.043252 -0.000023 -0.000060 -0.000269 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -113.69364717 -1.1D-05 0.00037 0.00022 0.00389 0.01134 335.0 + ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.43877 0.00026 + 2 Stretch 1 3 1.33166 0.00037 + 3 Stretch 1 4 1.07168 0.00006 + 4 Stretch 1 5 1.07168 0.00006 + 5 Bend 2 1 3 51.75658 0.00033 + 6 Bend 2 1 4 116.95197 0.00020 + 7 Bend 2 1 5 116.95175 0.00020 + 8 Bend 3 1 4 116.90012 -0.00013 + 9 Bend 3 1 5 116.90034 -0.00013 + 10 Bend 4 1 5 119.56138 -0.00018 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.43877 0.11468 + 2 Stretch 1 3 1.33166 -0.34871 + 3 Stretch 1 4 1.07168 0.00428 + 4 Stretch 1 5 1.07168 0.00427 + 5 Bend 2 1 3 51.75658 0.89266 + 6 Bend 2 1 4 116.95197 -0.05930 + 7 Bend 2 1 5 116.95175 -0.05933 + 8 Bend 3 1 4 116.90012 0.04756 + 9 Bend 3 1 5 116.90034 0.04760 + 10 Bend 4 1 5 119.56138 -0.23833 + + Search mode= 1 eval=-2.2D-01 grad= 2.0D-04 step= 9.0D-04 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.12782111 -0.00000020 -0.66300447 + 2 o 8.0000 0.20034217 -0.00000351 0.73765248 + 3 h 1.0000 1.07713007 0.00000370 -0.09954092 + 4 h 1.0000 -0.46869736 -0.92621092 -1.08047036 + 5 h 1.0000 -0.46869380 0.92621093 -1.08047342 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 34.2058290738 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8435214441 -0.0000482691 -0.6373888065 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 335.2s + + + Starting SCF solution at 335.2s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.693648759102 + One electron energy = -222.898099409445 + Two electron energy = 74.998621576559 + Nuclear repulsion energy = 34.205829073784 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8236 + + Time for solution = 0.6s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.241547 0.000000 -1.252897 0.000032 0.000000 0.000134 + 2 o 0.378592 -0.000007 1.393961 0.000053 -0.000001 -0.000194 + 3 h 2.035481 0.000007 -0.188105 0.000036 0.000001 0.000148 + 4 h -0.885710 -1.750285 -2.041793 -0.000060 0.000039 -0.000043 + 5 h -0.885703 1.750285 -2.041799 -0.000060 -0.000039 -0.000044 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -113.69364876 -1.6D-06 0.00018 0.00008 0.00104 0.00229 337.5 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.43859 -0.00018 + 2 Stretch 1 3 1.33019 0.00010 + 3 Stretch 1 4 1.07161 0.00000 + 4 Stretch 1 5 1.07161 0.00000 + 5 Bend 2 1 3 51.75198 -0.00013 + 6 Bend 2 1 4 116.86307 0.00001 + 7 Bend 2 1 5 116.86344 0.00001 + 8 Bend 3 1 4 116.94744 0.00005 + 9 Bend 3 1 5 116.94698 0.00005 + 10 Bend 4 1 5 119.61024 -0.00003 + + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.43859 0.12435 + 2 Stretch 1 3 1.33019 -0.37968 + 3 Stretch 1 4 1.07161 0.00322 + 4 Stretch 1 5 1.07161 0.00316 + 5 Bend 2 1 3 51.75198 0.87770 + 6 Bend 2 1 4 116.86307 -0.10600 + 7 Bend 2 1 5 116.86344 -0.10596 + 8 Bend 3 1 4 116.94744 0.06282 + 9 Bend 3 1 5 116.94698 0.06258 + 10 Bend 4 1 5 119.61024 -0.19921 + + Search mode= 1 eval=-2.3D-01 grad=-1.6D-04 step=-6.9D-04 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.12801198 -0.00000099 -0.66311909 + 2 o 8.0000 0.20045454 0.00000321 0.73765673 + 3 h 1.0000 1.07695601 -0.00000124 -0.09954732 + 4 h 1.0000 -0.46856923 -0.92639541 -1.08041578 + 5 h 1.0000 -0.46856935 0.92639442 -1.08041123 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 34.2040098241 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8432043753 0.0000331996 -0.6384155800 + + NWChem SCF Module + ----------------- + + + H3CO <-> H2COH + + + + ao basis = "ao basis" + functions = 24 + atoms = 5 + alpha electrons = 9 + beta electrons = 8 + charge = 0.00 + wavefunction = UHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 337.6s + + + Starting SCF solution at 337.7s + + + + Final UHF results + ------------------ + + Total SCF energy = -113.693648830399 + One electron energy = -222.894683895854 + Two electron energy = 74.997025241340 + Nuclear repulsion energy = 34.204009824115 + + Sz = 0.5000 + Sz(Sz+1) = 0.7500 + S^2 = 0.8236 + + Time for solution = 0.5s + + + NWChem Gradients Module + ----------------------- + + + + UHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -0.241908 -0.000002 -1.253113 0.000032 -0.000001 0.000031 + 2 o 0.378804 0.000006 1.393969 0.000019 0.000001 -0.000041 + 3 h 2.035152 -0.000002 -0.188117 0.000007 0.000000 0.000045 + 4 h -0.885467 -1.750633 -2.041690 -0.000029 0.000007 -0.000018 + 5 h -0.885468 1.750632 -2.041681 -0.000028 -0.000007 -0.000017 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -113.69364883 -7.1D-08 0.00004 0.00002 0.00022 0.00036 340.0 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.43877 -0.00004 + 2 Stretch 1 3 1.33025 0.00003 + 3 Stretch 1 4 1.07160 0.00001 + 4 Stretch 1 5 1.07160 0.00001 + 5 Bend 2 1 3 51.73738 -0.00004 + 6 Bend 2 1 4 116.85200 0.00000 + 7 Bend 2 1 5 116.85143 0.00000 + 8 Bend 3 1 4 116.92682 0.00002 + 9 Bend 3 1 5 116.92676 0.00002 + 10 Bend 4 1 5 119.65106 -0.00001 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -113.69364883 -7.1D-08 0.00004 0.00002 0.00022 0.00036 340.0 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.43877 -0.00004 + 2 Stretch 1 3 1.33025 0.00003 + 3 Stretch 1 4 1.07160 0.00001 + 4 Stretch 1 5 1.07160 0.00001 + 5 Bend 2 1 3 51.73738 -0.00004 + 6 Bend 2 1 4 116.85200 0.00000 + 7 Bend 2 1 5 116.85143 0.00000 + 8 Bend 3 1 4 116.92682 0.00002 + 9 Bend 3 1 5 116.92676 0.00002 + 10 Bend 4 1 5 119.65106 -0.00001 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.12801198 -0.00000099 -0.66311909 + 2 o 8.0000 0.20045454 0.00000321 0.73765673 + 3 h 1.0000 1.07695601 -0.00000124 -0.09954732 + 4 h 1.0000 -0.46856923 -0.92639541 -1.08041578 + 5 h 1.0000 -0.46856935 0.92639442 -1.08041123 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 34.2040098241 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 1.8432043753 0.0000331996 -0.6384155800 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.43877 -0.04123 + 2 Stretch 1 3 1.33025 -0.06975 + 3 Stretch 1 4 1.07160 -0.00840 + 4 Stretch 1 5 1.07160 -0.00840 + 5 Bend 2 1 3 51.73738 -18.26262 + 6 Bend 2 1 4 116.85200 6.85200 + 7 Bend 2 1 5 116.85143 6.85143 + 8 Bend 3 1 4 116.92682 -7.02454 + 9 Bend 3 1 5 116.92676 -7.02460 + 10 Bend 4 1 5 119.65106 10.71376 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 o | 1 c | 2.71888 | 1.43877 + 4 h | 1 c | 2.02503 | 1.07160 + 5 h | 1 c | 2.02503 | 1.07160 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 o | 1 c | 4 h | 116.85 + 2 o | 1 c | 5 h | 116.85 + 4 h | 1 c | 5 h | 119.65 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + Task times cpu: 29.8s wall: 29.9s + + + NWChem Input Module + ------------------- + + + SiH2 + H2 <-> SiH4 + ------------------ + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00000000 0.15697711 -0.00369068 + 2 x 0.0000 0.00000000 0.15697711 0.99630932 + 3 h 1.0000 1.21234503 0.15697711 0.84520245 + 4 h 1.0000 -1.21234503 0.15697711 0.84520245 + 5 h 1.0000 0.00000000 -1.63617334 -0.16057102 + 6 h 1.0000 0.00000000 -0.87546047 -1.47816436 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.6283360172 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 2 1 1.00000 + 2+Stretch hsi 3 1 1.48000 + 3+Bend asi 3 1 2 55.00000 + 4+Stretch hsi 4 1 1.48000 + 5+Bend asi 4 1 2 55.00000 + 6 Torsion 4 1 2 3 -180.00000 + 7 Stretch hsi5 5 1 1.80000 + 8 Bend hsix 5 1 2 95.00000 + 9 Torsion 5 1 2 3 90.00000 + 10 Stretch hsi6 6 1 1.80000 + 11 Bend hsih 6 1 5 50.00000 + 12 Torsion 6 1 5 2 -180.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 x | 1 si | 1.88973 | 1.00000 + 3 h | 1 si | 2.79679 | 1.48000 + 3 h | 2 x | 2.30873 | 1.22173 + 4 h | 1 si | 2.79679 | 1.48000 + 4 h | 2 x | 2.30873 | 1.22173 + 5 h | 2 x | 4.03259 | 2.13395 + ------------------------------------------------------------------------------ + number of included internuclear distances: 6 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 si | 2 x | 3 h | 82.90 + 1 si | 2 x | 4 h | 82.90 + 3 h | 1 si | 4 h | 110.00 + 1 si | 2 x | 3 h | 82.90 + 1 si | 2 x | 4 h | 82.90 + 1 si | 2 x | 5 h | 57.17 + 3 h | 2 x | 4 h | 165.79 + 3 h | 2 x | 5 h | 86.16 + 4 h | 2 x | 5 h | 86.16 + 3 h | 2 x | 1 si | 82.90 + 4 h | 2 x | 1 si | 82.90 + ------------------------------------------------------------------------------ + number of included internuclear angles: 11 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + SiH2 + H2 <-> SiH4 + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.100000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 100 + initial hessian option (inhess) = 0 + line search option (linopt) = 0 + hessian update option (modupd) = 2 + saddle point option (modsad) = 1 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = user + + + ----------------------- + Transition State Search + ----------------------- + + + Names of Z-matrix variables + 1 2 hsi 3 asi 4 hsi 5 asi + 6 7 hsi5 8 hsix 9 10 hsi6 + 11 hsih 12 + + Variables with the same non-blank name are constrained to be equal + + variables named hsi = 2 4 + variables named asi = 3 5 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00000000 0.15697711 -0.00369068 + 2 x 0.0000 0.00000000 0.15697711 0.99630932 + 3 h 1.0000 1.21234503 0.15697711 0.84520245 + 4 h 1.0000 -1.21234503 0.15697711 0.84520245 + 5 h 1.0000 0.00000000 -1.63617334 -0.16057102 + 6 h 1.0000 0.00000000 -0.87546047 -1.47816436 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.6283360172 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 340.1s + + + !! nbf/nmo/basis-name mismatch + nbf= 21 nbf_file= 24 + nmo= 21nmo_file= 24 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Load of old vectors failed. Forcing atomic density guess + + + Starting SCF solution at 340.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.552220491589 + One-electron energy = -440.043443825882 + Two-electron energy = 130.862887317066 + Nuclear repulsion energy = 19.628336017227 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.000000 0.296644 -0.006974 0.000000 0.077689 0.035971 + 2 x 0.000000 0.296644 1.882752 0.000000 0.000000 0.000000 + 3 h 2.291000 0.296644 1.597201 -0.004573 -0.004405 0.007536 + 4 h -2.291000 0.296644 1.597201 0.004573 -0.004405 0.007536 + 5 h 0.000000 -3.091919 -0.303435 0.000000 -0.021524 -0.017116 + 6 h 0.000000 -1.654380 -2.793326 0.000000 -0.047354 -0.033928 + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -289.55222049 0.0D+00 0.05495 0.02078 0.00000 0.00000 341.7 + ok ok + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48000 0.00058 + 3+Bend asi 3 1 2 55.00000 -0.01302 + 4+Stretch hsi 4 1 1.48000 0.00058 + 5+Bend asi 4 1 2 55.00000 -0.01302 + 6 Torsion 4 1 2 3 -180.00000 -0.00534 + 7 Stretch hsi5 5 1 1.80000 0.02293 + 8 Bend hsix 5 1 2 95.00000 -0.00748 + 9 Torsion 5 1 2 3 90.00000 0.00000 + 10 Stretch hsi6 6 1 1.80000 0.05495 + 11 Bend hsih 6 1 5 50.00000 -0.03479 + 12 Torsion 6 1 5 2 -180.00000 0.00000 + + Hessian eigenvalues: positive= 12 negative= 0 zero= 0 + Initial step taken uphill + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48000 0.00000 + 3+Bend asi 3 1 2 55.00000 -0.18237 + 4+Stretch hsi 4 1 1.48000 0.00000 + 5+Bend asi 4 1 2 55.00000 -0.18237 + 6 Torsion 4 1 2 3 -180.00000 0.00000 + 7 Stretch hsi5 5 1 1.80000 0.32129 + 8 Bend hsix 5 1 2 95.00000 0.00000 + 9 Torsion 5 1 2 3 90.00000 0.00000 + 10 Stretch hsi6 6 1 1.80000 0.76985 + 11 Bend hsih 6 1 5 50.00000 -0.48743 + 12 Torsion 6 1 5 2 -180.00000 0.00000 + + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00000000 0.16789275 -0.00137510 + 2 x 0.0000 0.00000000 0.15914603 0.99858665 + 3 h 1.0000 1.20646836 0.16039485 0.85581676 + 4 h 1.0000 -1.20646836 0.16039485 0.85581676 + 5 h 1.0000 0.00000000 -1.63589731 -0.17509706 + 6 h 1.0000 0.00000000 -0.89565652 -1.48945985 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.5343055003 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000143 0.2640596081 0.0525820856 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 341.8s + + + Starting SCF solution at 341.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.547172004173 + One-electron energy = -439.849490166788 + Two-electron energy = 130.768012662303 + Nuclear repulsion energy = 19.534305500312 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.000000 0.317271 -0.002599 0.000000 0.073393 0.037028 + 2 x 0.000000 0.300742 1.887055 0.000000 0.000000 0.000000 + 3 h 2.279895 0.303102 1.617259 -0.005072 -0.003154 0.007562 + 4 h -2.279895 0.303102 1.617259 0.005072 -0.003154 0.007562 + 5 h 0.000000 -3.091398 -0.330885 0.000000 -0.021253 -0.015045 + 6 h 0.000000 -1.692545 -2.814671 0.000000 -0.045833 -0.037106 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -289.54717200 5.0D-03 0.05684 0.02036 0.01541 0.03800 343.1 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48000 0.00026 + 3+Bend asi 3 1 2 54.60529 -0.01350 + 4+Stretch hsi 4 1 1.48000 0.00026 + 5+Bend asi 4 1 2 54.60529 -0.01350 + 6 Torsion 4 1 2 3 180.00000 -0.00372 + 7 Stretch hsi5 5 1 1.81214 0.02260 + 8 Bend hsix 5 1 2 95.00000 -0.00529 + 9 Torsion 5 1 2 3 90.00000 0.00000 + 10 Stretch hsi6 6 1 1.82908 0.05684 + 11 Bend hsih 6 1 5 48.94507 -0.02874 + 12 Torsion 6 1 5 2 -180.00000 0.00000 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap=-8.7D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48000 -0.00906 + 3+Bend asi 3 1 2 54.60529 0.11420 + 4+Stretch hsi 4 1 1.48000 -0.00906 + 5+Bend asi 4 1 2 54.60529 0.11420 + 6 Torsion 4 1 2 3 180.00000 0.06121 + 7 Stretch hsi5 5 1 1.81214 -0.23860 + 8 Bend hsix 5 1 2 95.00000 0.08281 + 9 Torsion 5 1 2 3 90.00000 0.00000 + 10 Stretch hsi6 6 1 1.82908 -0.44615 + 11 Bend hsih 6 1 5 48.94507 0.84093 + 12 Torsion 6 1 5 2 -180.00000 0.00000 + + Restricting large step in mode 1 eval=-7.2D-02 step=-4.9D-01 new=-1.0D-01 + Restricting large step in mode 2 eval= 1.3D-01 step=-2.7D-01 new=-1.0D-01 + Search mode= 1 eval=-7.2D-02 grad=-5.9D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.72 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00054434 0.18632238 -0.00210218 + 2 x 0.0000 0.00021440 0.15357446 0.99736143 + 3 h 1.0000 1.21037402 0.15719044 0.85095864 + 4 h 1.0000 -1.20984502 0.15533798 0.85009900 + 5 h 1.0000 -0.00117434 -1.62075486 -0.21205330 + 6 h 1.0000 -0.00011341 -0.91539576 -1.43997543 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.5805835862 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0129673338 0.7273387274 0.0370354733 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 343.2s + + + Starting SCF solution at 343.2s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.546720682774 + One-electron energy = -439.956327446101 + Two-electron energy = 130.829023177132 + Nuclear repulsion energy = 19.580583586195 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.001029 0.352098 -0.003973 0.000127 0.057919 0.035656 + 2 x 0.000405 0.290214 1.884740 0.000000 0.000000 0.000000 + 3 h 2.287275 0.297047 1.608079 -0.004164 -0.000484 0.005911 + 4 h -2.286276 0.293546 1.606454 0.004158 -0.000593 0.005894 + 5 h -0.002219 -3.062783 -0.400723 -0.000088 -0.018146 -0.009354 + 6 h -0.000214 -1.729847 -2.721159 -0.000034 -0.038696 -0.038105 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -289.54672068 4.5D-04 0.05378 0.01750 0.03118 0.09229 344.5 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48062 0.00001 + 3+Bend asi 3 1 2 54.81524 -0.01072 + 4+Stretch hsi 4 1 1.48062 0.00001 + 5+Bend asi 4 1 2 54.81524 -0.01070 + 6 Torsion 4 1 2 3 179.79923 -0.00050 + 7 Stretch hsi5 5 1 1.81923 0.01910 + 8 Bend hsix 5 1 2 94.75039 -0.00056 + 9 Torsion 5 1 2 3 90.00000 0.00014 + 10 Stretch hsi6 6 1 1.81143 0.05378 + 11 Bend hsih 6 1 5 45.91310 -0.01366 + 12 Torsion 6 1 5 2 -180.00000 0.00001 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48062 0.00001 + 3+Bend asi 3 1 2 54.81524 -0.01071 + 4+Stretch hsi 4 1 1.48062 0.00001 + 5+Bend asi 4 1 2 54.81524 -0.01071 + 6 Torsion 4 1 2 3 179.79923 -0.00050 + 7 Stretch hsi5 5 1 1.81923 0.01910 + 8 Bend hsix 5 1 2 94.75039 -0.00056 + 9 Torsion 5 1 2 3 90.00000 0.00014 + 10 Stretch hsi6 6 1 1.81143 0.05378 + 11 Bend hsih 6 1 5 45.91310 -0.01366 + 12 Torsion 6 1 5 2 -180.00000 0.00001 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.1D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48062 -0.01399 + 3+Bend asi 3 1 2 54.81524 0.05815 + 4+Stretch hsi 4 1 1.48062 -0.01399 + 5+Bend asi 4 1 2 54.81524 0.05815 + 6 Torsion 4 1 2 3 179.79923 0.11834 + 7 Stretch hsi5 5 1 1.81923 -0.21249 + 8 Bend hsix 5 1 2 94.75039 0.16375 + 9 Torsion 5 1 2 3 90.00000 0.00281 + 10 Stretch hsi6 6 1 1.81143 -0.05789 + 11 Bend hsih 6 1 5 45.91310 0.95053 + 12 Torsion 6 1 5 2 -180.00000 0.00018 + + Restricting large step in mode 1 eval=-1.7D-01 step=-1.2D-01 new=-1.0D-01 + Restricting large step in mode 2 eval= 6.1D-02 step=-5.0D-01 new=-1.0D-01 + Search mode= 1 eval=-1.7D-01 grad=-2.2D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.94 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00203563 0.20439186 -0.00789377 + 2 x 0.0000 0.00078559 0.14355323 0.99025315 + 3 h 1.0000 1.21705467 0.14804892 0.83852741 + 4 h 1.0000 -1.21505269 0.14122245 0.83506546 + 5 h 1.0000 -0.00421800 -1.59630177 -0.24295465 + 6 h 1.0000 -0.00060520 -0.92464005 -1.36870943 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.7207271246 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0485236116 1.1901787979 -0.0918104882 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 344.6s + + + Starting SCF solution at 344.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.550670357301 + One-electron energy = -440.258921471219 + Two-electron energy = 130.987523989313 + Nuclear repulsion energy = 19.720727124604 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.003847 0.386245 -0.014917 0.000441 0.040064 0.031507 + 2 x 0.001485 0.271276 1.871307 0.000000 0.000000 0.000000 + 3 h 2.299900 0.279772 1.584587 -0.002843 0.001846 0.003770 + 4 h -2.296117 0.266872 1.578045 0.002813 0.001451 0.003697 + 5 h -0.007971 -3.016573 -0.459118 -0.000297 -0.015110 -0.001817 + 6 h -0.001144 -1.747316 -2.586486 -0.000114 -0.028251 -0.037157 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -289.55067036 -3.9D-03 0.04663 0.01451 0.03980 0.13382 345.9 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48185 -0.00025 + 3+Bend asi 3 1 2 55.15051 -0.00685 + 4+Stretch hsi 4 1 1.48185 -0.00027 + 5+Bend asi 4 1 2 55.15051 -0.00678 + 6 Torsion 4 1 2 3 179.22206 0.00200 + 7 Stretch hsi5 5 1 1.81598 0.01522 + 8 Bend hsix 5 1 2 93.94906 0.00323 + 9 Torsion 5 1 2 3 89.97924 0.00050 + 10 Stretch hsi6 6 1 1.76820 0.04663 + 11 Bend hsih 6 1 5 42.88114 0.00351 + 12 Torsion 6 1 5 2 179.99870 0.00006 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48185 -0.00026 + 3+Bend asi 3 1 2 55.15051 -0.00681 + 4+Stretch hsi 4 1 1.48185 -0.00026 + 5+Bend asi 4 1 2 55.15051 -0.00681 + 6 Torsion 4 1 2 3 179.22206 0.00200 + 7 Stretch hsi5 5 1 1.81598 0.01522 + 8 Bend hsix 5 1 2 93.94906 0.00323 + 9 Torsion 5 1 2 3 89.97924 0.00050 + 10 Stretch hsi6 6 1 1.76820 0.04663 + 11 Bend hsih 6 1 5 42.88114 0.00351 + 12 Torsion 6 1 5 2 179.99870 0.00006 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48185 -0.01864 + 3+Bend asi 3 1 2 55.15051 0.07200 + 4+Stretch hsi 4 1 1.48185 -0.01864 + 5+Bend asi 4 1 2 55.15051 0.07200 + 6 Torsion 4 1 2 3 179.22206 0.14705 + 7 Stretch hsi5 5 1 1.81598 -0.17392 + 8 Bend hsix 5 1 2 93.94906 0.20721 + 9 Torsion 5 1 2 3 89.97924 0.00732 + 10 Stretch hsi6 6 1 1.76820 -0.04305 + 11 Bend hsih 6 1 5 42.88114 0.94458 + 12 Torsion 6 1 5 2 179.99870 0.00082 + + Restricting large step in mode 2 eval= 7.2D-02 step=-4.7D-01 new=-1.0D-01 + Search mode= 1 eval=-2.0D-01 grad=-1.3D-03 step=-6.8D-03 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00226175 0.20077961 -0.01346356 + 2 x 0.0000 0.00086480 0.13718980 0.98451139 + 3 h 1.0000 1.22387420 0.14159046 0.82396861 + 4 h 1.0000 -1.22162803 0.13389897 0.82005533 + 5 h 1.0000 -0.00472331 -1.58928173 -0.24537742 + 6 h 1.0000 -0.00064941 -0.90790247 -1.32540620 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 19.8853227689 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0539289328 1.1134639516 -0.2177899147 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 346.0s + + + Starting SCF solution at 346.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.555364799733 + One-electron energy = -440.595343588908 + Two-electron energy = 131.154656020249 + Nuclear repulsion energy = 19.885322768925 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.004274 0.379418 -0.025442 0.000487 0.036690 0.027545 + 2 x 0.001634 0.259251 1.860457 0.000000 0.000000 0.000000 + 3 h 2.312787 0.267567 1.557075 -0.001974 0.001550 0.002988 + 4 h -2.308542 0.253032 1.549680 0.001948 0.001097 0.002894 + 5 h -0.008926 -3.003307 -0.463696 -0.000333 -0.014460 -0.002219 + 6 h -0.001227 -1.715687 -2.504655 -0.000128 -0.024876 -0.031208 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -289.55536480 -4.7D-03 0.03989 0.01249 0.02422 0.08207 347.3 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48227 0.00000 + 3+Bend asi 3 1 2 55.58320 -0.00519 + 4+Stretch hsi 4 1 1.48227 -0.00003 + 5+Bend asi 4 1 2 55.58320 -0.00509 + 6 Torsion 4 1 2 3 179.08352 0.00154 + 7 Stretch hsi5 5 1 1.80503 0.01463 + 8 Bend hsix 5 1 2 93.73568 0.00258 + 9 Torsion 5 1 2 3 89.95485 0.00058 + 10 Stretch hsi6 6 1 1.71767 0.03989 + 11 Bend hsih 6 1 5 42.41797 0.00196 + 12 Torsion 6 1 5 2 179.99599 0.00007 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48227 -0.00002 + 3+Bend asi 3 1 2 55.58320 -0.00514 + 4+Stretch hsi 4 1 1.48227 -0.00002 + 5+Bend asi 4 1 2 55.58320 -0.00514 + 6 Torsion 4 1 2 3 179.08352 0.00154 + 7 Stretch hsi5 5 1 1.80503 0.01463 + 8 Bend hsix 5 1 2 93.73568 0.00258 + 9 Torsion 5 1 2 3 89.95485 0.00058 + 10 Stretch hsi6 6 1 1.71767 0.03989 + 11 Bend hsih 6 1 5 42.41797 0.00196 + 12 Torsion 6 1 5 2 179.99599 0.00007 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48227 -0.01815 + 3+Bend asi 3 1 2 55.58320 0.08355 + 4+Stretch hsi 4 1 1.48227 -0.01815 + 5+Bend asi 4 1 2 55.58320 0.08355 + 6 Torsion 4 1 2 3 179.08352 0.14286 + 7 Stretch hsi5 5 1 1.80503 -0.19535 + 8 Bend hsix 5 1 2 93.73568 0.20065 + 9 Torsion 5 1 2 3 89.95485 0.00642 + 10 Stretch hsi6 6 1 1.71767 -0.12566 + 11 Bend hsih 6 1 5 42.41797 0.93312 + 12 Torsion 6 1 5 2 179.99599 0.00071 + + Restricting large step in mode 2 eval= 7.1D-02 step=-4.4D-01 new=-1.0D-01 + Search mode= 1 eval=-1.9D-01 grad=-6.2D-03 step=-3.1D-02 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00289998 0.20413355 -0.02026278 + 2 x 0.0000 0.00110842 0.12843985 0.97686641 + 3 h 1.0000 1.22846327 0.13274635 0.81124731 + 4 h 1.0000 -1.22553367 0.12283781 0.80608600 + 5 h 1.0000 -0.00601207 -1.56855202 -0.25607501 + 6 h 1.0000 -0.00092593 -0.90333089 -1.27357378 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.0695565722 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0691475847 1.2123931877 -0.3703756724 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 347.4s + + + Starting SCF solution at 347.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.559183849181 + One-electron energy = -440.973106161770 + Two-electron energy = 131.344365740388 + Nuclear repulsion energy = 20.069556572202 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.005480 0.385756 -0.038291 0.000601 0.026213 0.022176 + 2 x 0.002095 0.242716 1.846010 0.000000 0.000000 0.000000 + 3 h 2.321459 0.250854 1.533035 -0.001250 0.002132 0.001753 + 4 h -2.315923 0.232130 1.523282 0.001217 0.001542 0.001619 + 5 h -0.011361 -2.964134 -0.483912 -0.000417 -0.012500 0.000382 + 6 h -0.001750 -1.707048 -2.406705 -0.000152 -0.017387 -0.025930 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -289.55918385 -3.8D-03 0.03094 0.00996 0.02839 0.09816 348.6 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48274 -0.00015 + 3+Bend asi 3 1 2 55.85096 -0.00300 + 4+Stretch hsi 4 1 1.48274 -0.00019 + 5+Bend asi 4 1 2 55.85096 -0.00287 + 6 Torsion 4 1 2 3 178.75069 0.00201 + 7 Stretch hsi5 5 1 1.78832 0.01234 + 8 Bend hsix 5 1 2 93.23566 0.00330 + 9 Torsion 5 1 2 3 89.90694 0.00075 + 10 Stretch hsi6 6 1 1.67251 0.03094 + 11 Bend hsih 6 1 5 40.95788 0.00693 + 12 Torsion 6 1 5 2 179.98995 0.00011 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48274 -0.00017 + 3+Bend asi 3 1 2 55.85096 -0.00294 + 4+Stretch hsi 4 1 1.48274 -0.00017 + 5+Bend asi 4 1 2 55.85096 -0.00294 + 6 Torsion 4 1 2 3 178.75069 0.00201 + 7 Stretch hsi5 5 1 1.78832 0.01234 + 8 Bend hsix 5 1 2 93.23566 0.00330 + 9 Torsion 5 1 2 3 89.90694 0.00075 + 10 Stretch hsi6 6 1 1.67251 0.03094 + 11 Bend hsih 6 1 5 40.95788 0.00693 + 12 Torsion 6 1 5 2 179.98995 0.00011 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48274 -0.01866 + 3+Bend asi 3 1 2 55.85096 0.08444 + 4+Stretch hsi 4 1 1.48274 -0.01866 + 5+Bend asi 4 1 2 55.85096 0.08444 + 6 Torsion 4 1 2 3 178.75069 0.14663 + 7 Stretch hsi5 5 1 1.78832 -0.16214 + 8 Bend hsix 5 1 2 93.23566 0.20728 + 9 Torsion 5 1 2 3 89.90694 0.00812 + 10 Stretch hsi6 6 1 1.67251 -0.11857 + 11 Bend hsih 6 1 5 40.95788 0.93817 + 12 Torsion 6 1 5 2 179.98995 0.00103 + + Restricting large step in mode 2 eval= 7.9D-02 step=-3.6D-01 new=-1.0D-01 + Search mode= 1 eval=-2.0D-01 grad= 1.3D-03 step= 6.6D-03 + Restricting overall step due to large component. alpha= 0.98 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00288241 0.19867569 -0.02747848 + 2 x 0.0000 0.00109851 0.12227940 0.96959685 + 3 h 1.0000 1.23292610 0.12571187 0.79759967 + 4 h 1.0000 -1.22998194 0.11564579 0.79242193 + 5 h 1.0000 -0.00610922 -1.56230036 -0.25561703 + 6 h 1.0000 -0.00081587 -0.88373775 -1.23223479 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.2620293555 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0687347466 1.0899547107 -0.5339022427 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 348.7s + + + Starting SCF solution at 348.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.562185208479 + One-electron energy = -441.360675065371 + Two-electron energy = 131.536460501440 + Nuclear repulsion energy = 20.262029355452 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.005447 0.375443 -0.051927 0.000590 0.021704 0.015393 + 2 x 0.002076 0.231075 1.832272 0.000000 0.000000 0.000000 + 3 h 2.329892 0.237561 1.507245 -0.000705 0.001536 0.001150 + 4 h -2.324329 0.218539 1.497460 0.000687 0.000923 0.000998 + 5 h -0.011545 -2.952320 -0.483046 -0.000427 -0.011862 -0.001079 + 6 h -0.001542 -1.670022 -2.328586 -0.000145 -0.012302 -0.016461 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -289.56218521 -3.0D-03 0.02047 0.00697 0.02367 0.07837 350.0 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48293 -0.00002 + 3+Bend asi 3 1 2 56.14897 -0.00186 + 4+Stretch hsi 4 1 1.48293 -0.00007 + 5+Bend asi 4 1 2 56.14897 -0.00172 + 6 Torsion 4 1 2 3 178.61044 0.00121 + 7 Stretch hsi5 5 1 1.77571 0.01190 + 8 Bend hsix 5 1 2 92.99966 0.00219 + 9 Torsion 5 1 2 3 89.84379 0.00077 + 10 Stretch hsi6 6 1 1.61959 0.02047 + 11 Bend hsih 6 1 5 40.68021 0.00300 + 12 Torsion 6 1 5 2 179.98073 0.00011 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48293 -0.00005 + 3+Bend asi 3 1 2 56.14897 -0.00179 + 4+Stretch hsi 4 1 1.48293 -0.00005 + 5+Bend asi 4 1 2 56.14897 -0.00179 + 6 Torsion 4 1 2 3 178.61044 0.00121 + 7 Stretch hsi5 5 1 1.77571 0.01190 + 8 Bend hsix 5 1 2 92.99966 0.00219 + 9 Torsion 5 1 2 3 89.84379 0.00077 + 10 Stretch hsi6 6 1 1.61959 0.02047 + 11 Bend hsih 6 1 5 40.68021 0.00300 + 12 Torsion 6 1 5 2 179.98073 0.00011 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48293 -0.01851 + 3+Bend asi 3 1 2 56.14897 0.08722 + 4+Stretch hsi 4 1 1.48293 -0.01851 + 5+Bend asi 4 1 2 56.14897 0.08722 + 6 Torsion 4 1 2 3 178.61044 0.14437 + 7 Stretch hsi5 5 1 1.77571 -0.16880 + 8 Bend hsix 5 1 2 92.99966 0.20343 + 9 Torsion 5 1 2 3 89.84379 0.00691 + 10 Stretch hsi6 6 1 1.61959 -0.15541 + 11 Bend hsih 6 1 5 40.68021 0.93230 + 12 Torsion 6 1 5 2 179.98073 0.00087 + + Restricting large step in mode 2 eval= 1.0D-01 step=-2.2D-01 new=-1.0D-01 + Search mode= 1 eval=-2.0D-01 grad=-2.1D-03 step=-1.0D-02 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00289800 0.19635876 -0.03498903 + 2 x 0.0000 0.00110860 0.11379821 0.96159475 + 3 h 1.0000 1.23569878 0.11622108 0.78581331 + 4 h 1.0000 -1.23269317 0.10583717 0.78052101 + 5 h 1.0000 -0.00623162 -1.53906107 -0.25869191 + 6 h 1.0000 -0.00078059 -0.87687952 -1.18995998 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.4769598900 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0690984871 1.0490630565 -0.7032879977 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 350.1s + + + Starting SCF solution at 350.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.564055754270 + One-electron energy = -441.791917688730 + Two-electron energy = 131.750902044482 + Nuclear repulsion energy = 20.476959889978 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.005476 0.371064 -0.066120 0.000572 0.011270 0.007925 + 2 x 0.002095 0.215047 1.817151 0.000000 0.000000 0.000000 + 3 h 2.335132 0.219626 1.484972 -0.000271 0.001550 0.000386 + 4 h -2.329452 0.200003 1.474971 0.000263 0.000906 0.000221 + 5 h -0.011776 -2.908404 -0.488857 -0.000436 -0.008994 -0.000578 + 6 h -0.001475 -1.657062 -2.248698 -0.000128 -0.004732 -0.007953 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -289.56405575 -1.9D-03 0.00905 0.00386 0.02472 0.08017 351.4 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48322 -0.00010 + 3+Bend asi 3 1 2 56.32536 -0.00055 + 4+Stretch hsi 4 1 1.48322 -0.00015 + 5+Bend asi 4 1 2 56.32536 -0.00041 + 6 Torsion 4 1 2 3 178.37615 0.00113 + 7 Stretch hsi5 5 1 1.74980 0.00900 + 8 Bend hsix 5 1 2 92.60881 0.00206 + 9 Torsion 5 1 2 3 89.74234 0.00081 + 10 Stretch hsi6 6 1 1.57665 0.00905 + 11 Bend hsih 6 1 5 39.75559 0.00307 + 12 Torsion 6 1 5 2 179.96592 0.00012 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48322 -0.00012 + 3+Bend asi 3 1 2 56.32536 -0.00048 + 4+Stretch hsi 4 1 1.48322 -0.00012 + 5+Bend asi 4 1 2 56.32536 -0.00048 + 6 Torsion 4 1 2 3 178.37615 0.00113 + 7 Stretch hsi5 5 1 1.74980 0.00900 + 8 Bend hsix 5 1 2 92.60881 0.00206 + 9 Torsion 5 1 2 3 89.74234 0.00081 + 10 Stretch hsi6 6 1 1.57665 0.00905 + 11 Bend hsih 6 1 5 39.75559 0.00307 + 12 Torsion 6 1 5 2 179.96592 0.00012 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48322 -0.01869 + 3+Bend asi 3 1 2 56.32536 0.08690 + 4+Stretch hsi 4 1 1.48322 -0.01869 + 5+Bend asi 4 1 2 56.32536 0.08690 + 6 Torsion 4 1 2 3 178.37615 0.14575 + 7 Stretch hsi5 5 1 1.74980 -0.14977 + 8 Bend hsix 5 1 2 92.60881 0.20615 + 9 Torsion 5 1 2 3 89.74234 0.00821 + 10 Stretch hsi6 6 1 1.57665 -0.14967 + 11 Bend hsih 6 1 5 39.75559 0.93571 + 12 Torsion 6 1 5 2 179.96592 0.00106 + + Restricting large step in mode 2 eval= 9.4D-02 step=-1.4D-01 new=-1.0D-01 + Search mode= 1 eval=-2.0D-01 grad= 6.9D-04 step= 3.4D-03 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00238409 0.19038493 -0.04207133 + 2 x 0.0000 0.00091752 0.10477181 0.95425523 + 3 h 1.0000 1.23765529 0.10514622 0.77503650 + 4 h 1.0000 -1.23513927 0.09597639 0.77060865 + 5 h 1.0000 -0.00539191 -1.50735148 -0.25448570 + 6 h 1.0000 -0.00042574 -0.87265323 -1.15905520 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7053152642 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0568348024 0.9193648641 -0.8634051407 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 351.5s + + + Starting SCF solution at 351.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.564877242883 + One-electron energy = -442.247502031319 + Two-electron energy = 131.977309524212 + Nuclear repulsion energy = 20.705315264224 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.004505 0.359775 -0.079503 0.000458 0.001130 0.000738 + 2 x 0.001734 0.197990 1.803281 0.000000 0.000000 0.000000 + 3 h 2.338829 0.198698 1.464607 0.000028 0.001211 0.000034 + 4 h -2.334075 0.181369 1.456239 -0.000021 0.000636 -0.000106 + 5 h -0.010189 -2.848481 -0.480908 -0.000382 -0.003863 -0.000980 + 6 h -0.000805 -1.649075 -2.190297 -0.000083 0.000886 0.000314 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -289.56487724 -8.2D-04 0.00396 0.00130 0.02302 0.06010 352.8 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48352 -0.00003 + 3+Bend asi 3 1 2 56.46366 0.00010 + 4+Stretch hsi 4 1 1.48352 -0.00008 + 5+Bend asi 4 1 2 56.46366 0.00020 + 6 Torsion 4 1 2 3 178.17172 0.00077 + 7 Stretch hsi5 5 1 1.71099 0.00396 + 8 Bend hsix 5 1 2 92.21987 0.00150 + 9 Torsion 5 1 2 3 89.57018 0.00072 + 10 Stretch hsi6 6 1 1.54198 -0.00084 + 11 Bend hsih 6 1 5 39.28604 0.00066 + 12 Torsion 6 1 5 2 179.94077 0.00008 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48352 -0.00005 + 3+Bend asi 3 1 2 56.46366 0.00015 + 4+Stretch hsi 4 1 1.48352 -0.00005 + 5+Bend asi 4 1 2 56.46366 0.00015 + 6 Torsion 4 1 2 3 178.17172 0.00077 + 7 Stretch hsi5 5 1 1.71099 0.00396 + 8 Bend hsix 5 1 2 92.21987 0.00150 + 9 Torsion 5 1 2 3 89.57018 0.00072 + 10 Stretch hsi6 6 1 1.54198 -0.00084 + 11 Bend hsih 6 1 5 39.28604 0.00066 + 12 Torsion 6 1 5 2 179.94077 0.00008 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48352 -0.01878 + 3+Bend asi 3 1 2 56.46366 0.08599 + 4+Stretch hsi 4 1 1.48352 -0.01878 + 5+Bend asi 4 1 2 56.46366 0.08599 + 6 Torsion 4 1 2 3 178.17172 0.14690 + 7 Stretch hsi5 5 1 1.71099 -0.13605 + 8 Bend hsix 5 1 2 92.21987 0.20828 + 9 Torsion 5 1 2 3 89.57018 0.00908 + 10 Stretch hsi6 6 1 1.54198 -0.13692 + 11 Bend hsih 6 1 5 39.28604 0.93926 + 12 Torsion 6 1 5 2 179.94077 0.00120 + + Search mode= 1 eval=-2.0D-01 grad= 6.5D-04 step= 3.2D-03 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00185820 0.18832438 -0.04381355 + 2 x 0.0000 0.00072316 0.10079589 0.95234702 + 3 h 1.0000 1.23781309 0.09954313 0.77202713 + 4 h 1.0000 -1.23581862 0.09175033 0.76852393 + 5 h 1.0000 -0.00448724 -1.48783196 -0.24919298 + 6 h 1.0000 -0.00008859 -0.87630714 -1.15560338 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7803218117 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0442827118 0.8762579043 -0.9025993266 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 352.9s + + + Starting SCF solution at 352.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.564982219670 + One-electron energy = -442.398141900398 + Two-electron energy = 132.052837869068 + Nuclear repulsion energy = 20.780321811661 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.003511 0.355881 -0.082796 0.000359 -0.002145 -0.000142 + 2 x 0.001367 0.190477 1.799675 0.000000 0.000000 0.000000 + 3 h 2.339128 0.188109 1.458920 0.000054 0.001015 0.000044 + 4 h -2.335359 0.173383 1.452300 -0.000040 0.000533 -0.000059 + 5 h -0.008480 -2.811595 -0.470906 -0.000325 -0.000293 -0.000811 + 6 h -0.000167 -1.655980 -2.183774 -0.000048 0.000891 0.000968 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -289.56498222 -1.0D-04 0.00131 0.00060 0.01021 0.03688 354.2 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48360 0.00001 + 3+Bend asi 3 1 2 56.48960 0.00009 + 4+Stretch hsi 4 1 1.48360 -0.00003 + 5+Bend asi 4 1 2 56.48960 0.00015 + 6 Torsion 4 1 2 3 178.04843 0.00065 + 7 Stretch hsi5 5 1 1.68870 0.00039 + 8 Bend hsix 5 1 2 91.96392 0.00126 + 9 Torsion 5 1 2 3 89.42877 0.00060 + 10 Stretch hsi6 6 1 1.53932 -0.00131 + 11 Bend hsih 6 1 5 39.25577 -0.00004 + 12 Torsion 6 1 5 2 179.92351 0.00005 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48360 -0.00001 + 3+Bend asi 3 1 2 56.48960 0.00012 + 4+Stretch hsi 4 1 1.48360 -0.00001 + 5+Bend asi 4 1 2 56.48960 0.00012 + 6 Torsion 4 1 2 3 178.04843 0.00065 + 7 Stretch hsi5 5 1 1.68870 0.00039 + 8 Bend hsix 5 1 2 91.96392 0.00126 + 9 Torsion 5 1 2 3 89.42877 0.00060 + 10 Stretch hsi6 6 1 1.53932 -0.00131 + 11 Bend hsih 6 1 5 39.25577 -0.00004 + 12 Torsion 6 1 5 2 179.92351 0.00005 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48360 -0.01893 + 3+Bend asi 3 1 2 56.48960 0.08499 + 4+Stretch hsi 4 1 1.48360 -0.01893 + 5+Bend asi 4 1 2 56.48960 0.08499 + 6 Torsion 4 1 2 3 178.04843 0.14938 + 7 Stretch hsi5 5 1 1.68870 -0.09976 + 8 Bend hsix 5 1 2 91.96392 0.21333 + 9 Torsion 5 1 2 3 89.42877 0.01170 + 10 Stretch hsi6 6 1 1.53932 -0.12773 + 11 Bend hsih 6 1 5 39.25577 0.94372 + 12 Torsion 6 1 5 2 179.92351 0.00157 + + Search mode= 1 eval=-2.0D-01 grad= 4.8D-04 step= 2.4D-03 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00151167 0.18871434 -0.04388852 + 2 x 0.0000 0.00059480 0.09998687 0.95216623 + 3 h 1.0000 1.23765308 0.09761534 0.77137549 + 4 h 1.0000 -1.23600619 0.09077564 0.76848921 + 5 h 1.0000 -0.00388443 -1.48354462 -0.24583867 + 6 h 1.0000 0.00013107 -0.87727293 -1.15801559 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7835525653 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0360123407 0.8873665384 -0.9040993886 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 354.3s + + + Starting SCF solution at 354.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.564996764061 + One-electron energy = -442.406006489657 + Two-electron energy = 132.057457160310 + Nuclear repulsion energy = 20.783552565286 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.002857 0.356618 -0.082937 0.000297 -0.001753 0.000359 + 2 x 0.001124 0.188948 1.799333 0.000000 0.000000 0.000000 + 3 h 2.338825 0.184466 1.457688 0.000019 0.000843 0.000065 + 4 h -2.335713 0.171541 1.452234 -0.000003 0.000429 -0.000013 + 5 h -0.007341 -2.803493 -0.464568 -0.000288 0.000405 -0.000720 + 6 h 0.000248 -1.657805 -2.188332 -0.000025 0.000076 0.000309 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -289.56499676 -1.5D-05 0.00104 0.00039 0.00292 0.00810 355.6 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48358 0.00000 + 3+Bend asi 3 1 2 56.49273 0.00002 + 4+Stretch hsi 4 1 1.48358 -0.00003 + 5+Bend asi 4 1 2 56.49273 0.00006 + 6 Torsion 4 1 2 3 177.96770 0.00053 + 7 Stretch hsi5 5 1 1.68442 -0.00031 + 8 Bend hsix 5 1 2 91.79538 0.00104 + 9 Torsion 5 1 2 3 89.33287 0.00052 + 10 Stretch hsi6 6 1 1.54195 -0.00028 + 11 Bend hsih 6 1 5 39.37912 -0.00025 + 12 Torsion 6 1 5 2 179.91555 0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48358 -0.00002 + 3+Bend asi 3 1 2 56.49273 0.00004 + 4+Stretch hsi 4 1 1.48358 -0.00002 + 5+Bend asi 4 1 2 56.49273 0.00004 + 6 Torsion 4 1 2 3 177.96770 0.00053 + 7 Stretch hsi5 5 1 1.68442 -0.00031 + 8 Bend hsix 5 1 2 91.79538 0.00104 + 9 Torsion 5 1 2 3 89.33287 0.00052 + 10 Stretch hsi6 6 1 1.54195 -0.00028 + 11 Bend hsih 6 1 5 39.37912 -0.00025 + 12 Torsion 6 1 5 2 179.91555 0.00002 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48358 -0.01862 + 3+Bend asi 3 1 2 56.49273 0.08414 + 4+Stretch hsi 4 1 1.48358 -0.01862 + 5+Bend asi 4 1 2 56.49273 0.08414 + 6 Torsion 4 1 2 3 177.96770 0.14737 + 7 Stretch hsi5 5 1 1.68442 -0.04650 + 8 Bend hsix 5 1 2 91.79538 0.20970 + 9 Torsion 5 1 2 3 89.33287 0.01033 + 10 Stretch hsi6 6 1 1.54195 -0.13921 + 11 Bend hsih 6 1 5 39.37912 0.94752 + 12 Torsion 6 1 5 2 179.91555 0.00202 + + Search mode= 1 eval=-2.0D-01 grad= 1.3D-04 step= 6.6D-04 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00095393 0.19052814 -0.04444132 + 2 x 0.0000 0.00038626 0.09882395 0.95134418 + 3 h 1.0000 1.23742297 0.09446530 0.76982257 + 4 h 1.0000 -1.23634085 0.08918760 0.76792630 + 5 h 1.0000 -0.00289163 -1.47972938 -0.24148660 + 6 h 1.0000 0.00046933 -0.87700097 -1.15887697 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7865743780 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0227047282 0.9341228636 -0.9161263825 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 355.7s + + + Starting SCF solution at 355.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.565009612854 + One-electron energy = -442.413843330876 + Two-electron energy = 132.062259339991 + Nuclear repulsion energy = 20.786574378032 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.001803 0.360046 -0.083982 0.000198 -0.001380 0.000566 + 2 x 0.000730 0.186750 1.797780 0.000000 0.000000 0.000000 + 3 h 2.338390 0.178514 1.454754 0.000002 0.000583 0.000000 + 4 h -2.336345 0.168540 1.451170 0.000018 0.000284 -0.000038 + 5 h -0.005464 -2.796283 -0.456344 -0.000228 0.000777 -0.000467 + 6 h 0.000887 -1.657292 -2.189960 0.000010 -0.000265 -0.000061 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -289.56500961 -1.3D-05 0.00072 0.00034 0.00335 0.00823 356.9 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48361 -0.00004 + 3+Bend asi 3 1 2 56.49635 0.00006 + 4+Stretch hsi 4 1 1.48361 -0.00005 + 5+Bend asi 4 1 2 56.49635 0.00006 + 6 Torsion 4 1 2 3 177.80445 0.00034 + 7 Stretch hsi5 5 1 1.68184 -0.00072 + 8 Bend hsix 5 1 2 91.46652 0.00070 + 9 Torsion 5 1 2 3 89.15986 0.00037 + 10 Stretch hsi6 6 1 1.54324 0.00023 + 11 Bend hsih 6 1 5 39.50338 -0.00023 + 12 Torsion 6 1 5 2 179.90527 -0.00001 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48361 -0.00005 + 3+Bend asi 3 1 2 56.49635 0.00006 + 4+Stretch hsi 4 1 1.48361 -0.00005 + 5+Bend asi 4 1 2 56.49635 0.00006 + 6 Torsion 4 1 2 3 177.80445 0.00034 + 7 Stretch hsi5 5 1 1.68184 -0.00072 + 8 Bend hsix 5 1 2 91.46652 0.00070 + 9 Torsion 5 1 2 3 89.15986 0.00037 + 10 Stretch hsi6 6 1 1.54324 0.00023 + 11 Bend hsih 6 1 5 39.50338 -0.00023 + 12 Torsion 6 1 5 2 179.90527 -0.00001 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48361 -0.01837 + 3+Bend asi 3 1 2 56.49635 0.08370 + 4+Stretch hsi 4 1 1.48361 -0.01837 + 5+Bend asi 4 1 2 56.49635 0.08370 + 6 Torsion 4 1 2 3 177.80445 0.14577 + 7 Stretch hsi5 5 1 1.68184 -0.04041 + 8 Bend hsix 5 1 2 91.46652 0.20644 + 9 Torsion 5 1 2 3 89.15986 0.00858 + 10 Stretch hsi6 6 1 1.54324 -0.14083 + 11 Bend hsih 6 1 5 39.50338 0.94863 + 12 Torsion 6 1 5 2 179.90527 0.00214 + + Search mode= 1 eval=-2.0D-01 grad=-1.2D-05 step=-6.0D-05 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 0.00015276 0.19373851 -0.04556914 + 2 x 0.0000 0.00007716 0.09745260 0.94978417 + 3 h 1.0000 1.23695505 0.09014749 0.76760898 + 4 h 1.0000 -1.23670976 0.08718747 0.76713477 + 5 h 1.0000 -0.00138667 -1.47690663 -0.23606669 + 6 h 1.0000 0.00091146 -0.87534480 -1.15860394 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7865951625 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0036069031 1.0155815453 -0.9408849028 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 357.0s + + + Starting SCF solution at 357.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.565021368430 + One-electron energy = -442.416108748869 + Two-electron energy = 132.064492217987 + Nuclear repulsion energy = 20.786595162452 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si 0.000289 0.366113 -0.086113 0.000056 -0.000849 0.000455 + 2 x 0.000146 0.184159 1.794832 0.000000 0.000000 0.000000 + 3 h 2.337506 0.170354 1.450571 0.000008 0.000224 -0.000110 + 4 h -2.337043 0.164760 1.449675 0.000012 0.000093 -0.000091 + 5 h -0.002620 -2.790949 -0.446101 -0.000135 0.000730 -0.000078 + 6 h 0.001722 -1.654162 -2.189444 0.000059 -0.000198 -0.000177 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -289.56502137 -1.2D-05 0.00072 0.00025 0.00417 0.01023 358.2 + ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48380 -0.00007 + 3+Bend asi 3 1 2 56.48540 0.00017 + 4+Stretch hsi 4 1 1.48380 -0.00007 + 5+Bend asi 4 1 2 56.48540 0.00011 + 6 Torsion 4 1 2 3 177.56295 0.00010 + 7 Stretch hsi5 5 1 1.68147 -0.00072 + 8 Bend hsix 5 1 2 90.97979 0.00024 + 9 Torsion 5 1 2 3 88.90331 0.00016 + 10 Stretch hsi6 6 1 1.54330 0.00026 + 11 Bend hsih 6 1 5 39.64882 -0.00003 + 12 Torsion 6 1 5 2 179.89779 -0.00006 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48380 -0.00007 + 3+Bend asi 3 1 2 56.48540 0.00014 + 4+Stretch hsi 4 1 1.48380 -0.00007 + 5+Bend asi 4 1 2 56.48540 0.00014 + 6 Torsion 4 1 2 3 177.56295 0.00010 + 7 Stretch hsi5 5 1 1.68147 -0.00072 + 8 Bend hsix 5 1 2 90.97979 0.00024 + 9 Torsion 5 1 2 3 88.90331 0.00016 + 10 Stretch hsi6 6 1 1.54330 0.00026 + 11 Bend hsih 6 1 5 39.64882 -0.00003 + 12 Torsion 6 1 5 2 179.89779 -0.00006 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48380 -0.01862 + 3+Bend asi 3 1 2 56.48540 0.08404 + 4+Stretch hsi 4 1 1.48380 -0.01862 + 5+Bend asi 4 1 2 56.48540 0.08404 + 6 Torsion 4 1 2 3 177.56295 0.15017 + 7 Stretch hsi5 5 1 1.68147 -0.04024 + 8 Bend hsix 5 1 2 90.97979 0.21535 + 9 Torsion 5 1 2 3 88.90331 0.01334 + 10 Stretch hsi6 6 1 1.54330 -0.14074 + 11 Bend hsih 6 1 5 39.64882 0.94586 + 12 Torsion 6 1 5 2 179.89779 0.00221 + + Search mode= 1 eval=-2.0D-01 grad= 5.5D-05 step= 2.8D-04 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 -0.00025041 0.19543554 -0.04629902 + 2 x 0.0000 -0.00009230 0.09711199 0.94885534 + 3 h 1.0000 1.23650336 0.08829527 0.76685310 + 4 h 1.0000 -1.23670772 0.08659344 0.76707789 + 5 h 1.0000 -0.00051505 -1.47729872 -0.23368239 + 6 h 1.0000 0.00106212 -0.87386288 -1.15851676 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7815575912 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0059772389 1.0579151138 -0.9570599952 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 358.4s + + + Starting SCF solution at 358.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.565025105643 + One-electron energy = -442.407103316547 + Two-electron energy = 132.060520619707 + Nuclear repulsion energy = 20.781557591197 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si -0.000473 0.369320 -0.087492 -0.000015 -0.000337 0.000252 + 2 x -0.000174 0.183515 1.793077 0.000000 0.000000 0.000000 + 3 h 2.336653 0.166854 1.449142 0.000021 0.000039 -0.000124 + 4 h -2.337039 0.163638 1.449567 -0.000003 -0.000001 -0.000079 + 5 h -0.000973 -2.791690 -0.441596 -0.000080 0.000366 0.000065 + 6 h 0.002007 -1.651361 -2.189279 0.000077 -0.000066 -0.000114 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -289.56502511 -3.7D-06 0.00037 0.00013 0.00189 0.00450 359.6 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48400 -0.00005 + 3+Bend asi 3 1 2 56.45982 0.00017 + 4+Stretch hsi 4 1 1.48400 -0.00004 + 5+Bend asi 4 1 2 56.45982 0.00010 + 6 Torsion 4 1 2 3 177.45165 -0.00001 + 7 Stretch hsi5 5 1 1.68320 -0.00037 + 8 Bend hsix 5 1 2 90.74911 0.00001 + 9 Torsion 5 1 2 3 88.77344 0.00004 + 10 Stretch hsi6 6 1 1.54286 0.00013 + 11 Bend hsih 6 1 5 39.73538 0.00005 + 12 Torsion 6 1 5 2 179.90397 -0.00008 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48400 -0.00005 + 3+Bend asi 3 1 2 56.45982 0.00014 + 4+Stretch hsi 4 1 1.48400 -0.00005 + 5+Bend asi 4 1 2 56.45982 0.00014 + 6 Torsion 4 1 2 3 177.45165 -0.00001 + 7 Stretch hsi5 5 1 1.68320 -0.00037 + 8 Bend hsix 5 1 2 90.74911 0.00001 + 9 Torsion 5 1 2 3 88.77344 0.00004 + 10 Stretch hsi6 6 1 1.54286 0.00013 + 11 Bend hsih 6 1 5 39.73538 0.00005 + 12 Torsion 6 1 5 2 179.90397 -0.00008 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48400 -0.01942 + 3+Bend asi 3 1 2 56.45982 0.08581 + 4+Stretch hsi 4 1 1.48400 -0.01942 + 5+Bend asi 4 1 2 56.45982 0.08581 + 6 Torsion 4 1 2 3 177.45165 0.16081 + 7 Stretch hsi5 5 1 1.68320 -0.04524 + 8 Bend hsix 5 1 2 90.74911 0.23720 + 9 Torsion 5 1 2 3 88.77344 0.02540 + 10 Stretch hsi6 6 1 1.54286 -0.13979 + 11 Bend hsih 6 1 5 39.73538 0.93817 + 12 Torsion 6 1 5 2 179.90397 0.00193 + + Search mode= 1 eval=-2.0D-01 grad= 7.1D-05 step= 3.7D-04 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 -0.00036155 0.19588027 -0.04663131 + 2 x 0.0000 -0.00015336 0.09721532 0.94848926 + 3 h 1.0000 1.23618080 0.08794557 0.76694208 + 4 h 1.0000 -1.23653490 0.08668139 0.76733405 + 5 h 1.0000 -0.00015449 -1.47827019 -0.23316720 + 6 h 1.0000 0.00102350 -0.87317772 -1.15867872 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7776434751 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0085922042 1.0686454481 -0.9645315847 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 359.7s + + + Starting SCF solution at 359.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.565025912872 + One-electron energy = -442.399573589403 + Two-electron energy = 132.056904201403 + Nuclear repulsion energy = 20.777643475128 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si -0.000683 0.370160 -0.088120 -0.000034 -0.000058 0.000120 + 2 x -0.000290 0.183710 1.792385 0.000000 0.000000 0.000000 + 3 h 2.336043 0.166193 1.449310 0.000023 -0.000017 -0.000091 + 4 h -2.336712 0.163804 1.450051 -0.000008 -0.000027 -0.000043 + 5 h -0.000292 -2.793526 -0.440622 -0.000055 0.000116 0.000069 + 6 h 0.001934 -1.650067 -2.189585 0.000074 -0.000014 -0.000055 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -289.56502591 -8.1D-07 0.00012 0.00006 0.00072 0.00184 360.9 + ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48411 -0.00003 + 3+Bend asi 3 1 2 56.43636 0.00013 + 4+Stretch hsi 4 1 1.48411 -0.00001 + 5+Bend asi 4 1 2 56.43636 0.00006 + 6 Torsion 4 1 2 3 177.42875 -0.00004 + 7 Stretch hsi5 5 1 1.68451 -0.00012 + 8 Bend hsix 5 1 2 90.69544 -0.00005 + 9 Torsion 5 1 2 3 88.73544 0.00001 + 10 Stretch hsi6 6 1 1.54257 0.00005 + 11 Bend hsih 6 1 5 39.77143 0.00004 + 12 Torsion 6 1 5 2 179.91603 -0.00007 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48411 -0.00002 + 3+Bend asi 3 1 2 56.43636 0.00009 + 4+Stretch hsi 4 1 1.48411 -0.00002 + 5+Bend asi 4 1 2 56.43636 0.00009 + 6 Torsion 4 1 2 3 177.42875 -0.00004 + 7 Stretch hsi5 5 1 1.68451 -0.00012 + 8 Bend hsix 5 1 2 90.69544 -0.00005 + 9 Torsion 5 1 2 3 88.73544 0.00001 + 10 Stretch hsi6 6 1 1.54257 0.00005 + 11 Bend hsih 6 1 5 39.77143 0.00004 + 12 Torsion 6 1 5 2 179.91603 -0.00007 + + Hessian eigenvalues: positive= 11 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48411 -0.02081 + 3+Bend asi 3 1 2 56.43636 0.09008 + 4+Stretch hsi 4 1 1.48411 -0.02081 + 5+Bend asi 4 1 2 56.43636 0.09008 + 6 Torsion 4 1 2 3 177.42875 0.17467 + 7 Stretch hsi5 5 1 1.68451 -0.06308 + 8 Bend hsix 5 1 2 90.69544 0.26620 + 9 Torsion 5 1 2 3 88.73544 0.04214 + 10 Stretch hsi6 6 1 1.54257 -0.13805 + 11 Bend hsih 6 1 5 39.77143 0.92559 + 12 Torsion 6 1 5 2 179.91603 0.00107 + + Search mode= 1 eval=-1.9D-01 grad= 3.8D-05 step= 2.0D-04 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 -0.00036574 0.19589151 -0.04678033 + 2 x 0.0000 -0.00017253 0.09735437 0.94835287 + 3 h 1.0000 1.23596888 0.08801120 0.76720517 + 4 h 1.0000 -1.23635853 0.08686993 0.76757217 + 5 h 1.0000 0.00000128 -1.47887571 -0.23324133 + 6 h 1.0000 0.00092664 -0.87297666 -1.15882039 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7758324535 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0086589573 1.0686587894 -0.9679346405 + + NWChem SCF Module + ----------------- + + + SiH2 + H2 <-> SiH4 + + + + ao basis = "ao basis" + functions = 21 + atoms = 6 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 361.0s + + + Starting SCF solution at 361.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -289.565026109524 + One-electron energy = -442.395976535739 + Two-electron energy = 132.055117972735 + Nuclear repulsion energy = 20.775832453480 + + Time for solution = 0.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 si -0.000691 0.370181 -0.088402 -0.000034 0.000034 0.000048 + 2 x -0.000326 0.183973 1.792127 0.000000 0.000000 0.000000 + 3 h 2.335643 0.166317 1.449808 0.000018 -0.000024 -0.000058 + 4 h -2.336379 0.164160 1.450501 -0.000005 -0.000026 -0.000015 + 5 h 0.000002 -2.794670 -0.440762 -0.000043 0.000012 0.000050 + 6 h 0.001751 -1.649687 -2.189853 0.000064 0.000005 -0.000025 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -289.56502611 -2.0D-07 0.00006 0.00003 0.00039 0.00114 362.3 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48416 -0.00001 + 3+Bend asi 3 1 2 56.41988 0.00008 + 4+Stretch hsi 4 1 1.48416 0.00000 + 5+Bend asi 4 1 2 56.41988 0.00002 + 6 Torsion 4 1 2 3 177.43291 -0.00003 + 7 Stretch hsi5 5 1 1.68511 -0.00002 + 8 Bend hsix 5 1 2 90.69795 -0.00005 + 9 Torsion 5 1 2 3 88.72932 0.00000 + 10 Stretch hsi6 6 1 1.54244 0.00001 + 11 Bend hsih 6 1 5 39.78116 0.00003 + 12 Torsion 6 1 5 2 179.92874 -0.00006 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48416 -0.00001 + 3+Bend asi 3 1 2 56.41988 0.00005 + 4+Stretch hsi 4 1 1.48416 -0.00001 + 5+Bend asi 4 1 2 56.41988 0.00005 + 6 Torsion 4 1 2 3 177.43291 -0.00003 + 7 Stretch hsi5 5 1 1.68511 -0.00002 + 8 Bend hsix 5 1 2 90.69795 -0.00005 + 9 Torsion 5 1 2 3 88.72932 0.00000 + 10 Stretch hsi6 6 1 1.54244 0.00001 + 11 Bend hsih 6 1 5 39.78116 0.00003 + 12 Torsion 6 1 5 2 179.92874 -0.00006 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -289.56502611 -2.0D-07 0.00006 0.00003 0.00039 0.00114 362.3 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48416 -0.00001 + 3+Bend asi 3 1 2 56.41988 0.00008 + 4+Stretch hsi 4 1 1.48416 0.00000 + 5+Bend asi 4 1 2 56.41988 0.00002 + 6 Torsion 4 1 2 3 177.43291 -0.00003 + 7 Stretch hsi5 5 1 1.68511 -0.00002 + 8 Bend hsix 5 1 2 90.69795 -0.00005 + 9 Torsion 5 1 2 3 88.72932 0.00000 + 10 Stretch hsi6 6 1 1.54244 0.00001 + 11 Bend hsih 6 1 5 39.78116 0.00003 + 12 Torsion 6 1 5 2 179.92874 -0.00006 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48416 -0.00001 + 3+Bend asi 3 1 2 56.41988 0.00005 + 4+Stretch hsi 4 1 1.48416 -0.00001 + 5+Bend asi 4 1 2 56.41988 0.00005 + 6 Torsion 4 1 2 3 177.43291 -0.00003 + 7 Stretch hsi5 5 1 1.68511 -0.00002 + 8 Bend hsix 5 1 2 90.69795 -0.00005 + 9 Torsion 5 1 2 3 88.72932 0.00000 + 10 Stretch hsi6 6 1 1.54244 0.00001 + 11 Bend hsih 6 1 5 39.78116 0.00003 + 12 Torsion 6 1 5 2 179.92874 -0.00006 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 si 14.0000 -0.00036574 0.19589151 -0.04678033 + 2 x 0.0000 -0.00017253 0.09735437 0.94835287 + 3 h 1.0000 1.23596888 0.08801120 0.76720517 + 4 h 1.0000 -1.23635853 0.08686993 0.76757217 + 5 h 1.0000 0.00000128 -1.47887571 -0.23324133 + 6 h 1.0000 0.00092664 -0.87297666 -1.15882039 + + Atomic Mass + ----------- + + si 27.976930 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 20.7758324535 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0086589573 1.0686587894 -0.9679346405 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 2 1 1.00000 0.00000 + 2+Stretch hsi 3 1 1.48416 0.00416 + 3+Bend asi 3 1 2 56.41988 1.41988 + 4+Stretch hsi 4 1 1.48416 0.00416 + 5+Bend asi 4 1 2 56.41988 1.41988 + 6 Torsion 4 1 2 3 177.43291 -2.56709 + 7 Stretch hsi5 5 1 1.68511 -0.11488 + 8 Bend hsix 5 1 2 90.69795 -4.30205 + 9 Torsion 5 1 2 3 88.72932 -1.27068 + 10 Stretch hsi6 6 1 1.54244 -0.25756 + 11 Bend hsih 6 1 5 39.78116 -10.21884 + 12 Torsion 6 1 5 2 179.92874 -0.07126 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 x | 1 si | 1.88973 | 1.00000 + 3 h | 1 si | 2.80466 | 1.48416 + 3 h | 2 x | 2.36098 | 1.24938 + 4 h | 1 si | 2.80466 | 1.48416 + 4 h | 2 x | 2.36098 | 1.24938 + 5 h | 2 x | 3.72265 | 1.96994 + 6 h | 1 si | 2.91478 | 1.54244 + 6 h | 2 x | 4.38389 | 2.31985 + ------------------------------------------------------------------------------ + number of included internuclear distances: 8 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 si | 2 x | 3 h | 81.76 + 1 si | 2 x | 4 h | 81.76 + 2 x | 1 si | 6 h | 130.48 + 3 h | 1 si | 4 h | 112.80 + 3 h | 1 si | 6 h | 110.14 + 4 h | 1 si | 6 h | 110.21 + 1 si | 2 x | 3 h | 81.76 + 1 si | 2 x | 4 h | 81.76 + 1 si | 2 x | 5 h | 58.80 + 2 x | 1 si | 6 h | 130.48 + 3 h | 2 x | 4 h | 163.32 + 3 h | 2 x | 5 h | 84.66 + 3 h | 2 x | 6 h | 82.22 + 4 h | 2 x | 5 h | 84.64 + 4 h | 2 x | 6 h | 82.27 + 5 h | 2 x | 6 h | 28.42 + 3 h | 2 x | 1 si | 81.76 + 4 h | 2 x | 1 si | 81.76 + 6 h | 1 si | 2 x | 130.48 + ------------------------------------------------------------------------------ + number of included internuclear angles: 19 + ============================================================================== + + + + + Task times cpu: 22.2s wall: 22.3s + + + NWChem Input Module + ------------------- + + + H2CCH2 + HF <-> H3CCFH2 + ----------------------- + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66554166 0.00000000 -1.03918891 + 2 c 6.0000 -0.66554166 0.00000000 0.39081109 + 3 h 1.0000 0.81166997 0.00000000 -1.29966117 + 4 f 9.0000 1.20559308 0.00000000 0.72074263 + 5 h 1.0000 -0.91887695 -0.94546019 -1.49561663 + 6 h 1.0000 -0.91887695 0.94546019 -1.49561663 + 7 h 1.0000 -0.91887695 0.94546019 0.84723882 + 8 h 1.0000 -0.91887695 -0.94546019 0.84723882 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 72.3814990820 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch cc 2 1 1.43000 + 2 Stretch hc 3 1 1.50000 + 3 Bend ah 3 1 2 100.00000 + 4 Stretch fc 4 2 1.90000 + 5 Bend af 4 2 1 100.00000 + 6 Torsion 4 2 1 3 0.00000 + 7+Stretch hc1 5 1 1.08000 + 8+Bend a1 5 1 2 115.00000 + 9+Torsion xd1 5 1 2 4 105.00000 + 10+Stretch hc1 6 1 1.08000 + 11+Bend a1 6 1 2 115.00000 + 12+Torsion -xd1 6 1 2 4 -105.00000 + 13+Stretch hc2 7 2 1.08000 + 14+Bend a2 7 2 1 115.00000 + 15+Torsion xd2 7 2 1 4 105.00000 + 16+Stretch hc2 8 2 1.08000 + 17+Bend a2 8 2 1 115.00000 + 18+Torsion -xd2 8 2 1 4 -105.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 c | 1 c | 2.70231 | 1.43000 + 5 h | 1 c | 2.04090 | 1.08000 + 6 h | 1 c | 2.04090 | 1.08000 + 7 h | 2 c | 2.04090 | 1.08000 + 8 h | 2 c | 2.04090 | 1.08000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 c | 1 c | 5 h | 115.00 + 2 c | 1 c | 6 h | 115.00 + 5 h | 1 c | 6 h | 122.19 + 1 c | 2 c | 7 h | 115.00 + 1 c | 2 c | 8 h | 115.00 + 7 h | 2 c | 8 h | 122.19 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + H2CCH2 + HF <-> H3CCFH2 + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.100000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 100 + initial hessian option (inhess) = 0 + line search option (linopt) = 0 + hessian update option (modupd) = 2 + saddle point option (modsad) = 1 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = user + + + ----------------------- + Transition State Search + ----------------------- + + + Names of Z-matrix variables + 1 cc 2 hc 3 ah 4 fc 5 af + 6 7 hc1 8 a1 9 xd1 10 hc1 + 11 a1 12 xd1 13 hc2 14 a2 15 xd2 + 16 hc2 17 a2 18 xd2 + + Variables with the same non-blank name are constrained to be equal + + variables named hc1 = 7 10 + variables named a1 = 8 11 + variables named xd1 = 9 -12 + variables named hc2 = 13 16 + variables named a2 = 14 17 + variables named xd2 = 15 -18 + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66554166 0.00000000 -1.03918891 + 2 c 6.0000 -0.66554166 0.00000000 0.39081109 + 3 h 1.0000 0.81166997 0.00000000 -1.29966117 + 4 f 9.0000 1.20559308 0.00000000 0.72074263 + 5 h 1.0000 -0.91887695 -0.94546019 -1.49561663 + 6 h 1.0000 -0.91887695 0.94546019 -1.49561663 + 7 h 1.0000 -0.91887695 0.94546019 0.84723882 + 8 h 1.0000 -0.91887695 -0.94546019 0.84723882 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 72.3814990820 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 362.5s + + + !! nbf/nmo/basis-name mismatch + nbf= 37 nbf_file= 21 + nmo= 37nmo_file= 21 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Load of old vectors failed. Forcing atomic density guess + + + Starting SCF solution at 363.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.965247688495 + One-electron energy = -387.671640035573 + Two-electron energy = 138.324893265091 + Nuclear repulsion energy = 72.381499081987 + + Time for solution = 2.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.257691 0.000000 -1.963782 -0.111144 0.000000 0.052384 + 2 c -1.257691 0.000000 0.738526 -0.095806 0.000000 -0.035606 + 3 h 1.533834 0.000000 -2.456003 0.093132 0.000000 -0.019760 + 4 f 2.278241 0.000000 1.362006 0.089072 0.000000 0.007209 + 5 h -1.736426 -1.786661 -2.826306 0.012125 -0.010587 0.005662 + 6 h -1.736426 1.786661 -2.826306 0.012125 0.010587 0.005662 + 7 h -1.736426 1.786661 1.601049 0.000249 0.013695 -0.007776 + 8 h -1.736426 -1.786661 1.601049 0.000249 -0.013695 -0.007776 + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -176.96524769 0.0D+00 0.09515 0.03359 0.00000 0.00000 368.3 + ok ok + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.43000 -0.04395 + 2 Stretch hc 3 1 1.50000 0.09515 + 3 Bend ah 3 1 2 100.00000 0.00493 + 4 Stretch fc 4 2 1.90000 0.08897 + 5 Bend af 4 2 1 100.00000 -0.01590 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.08000 0.00403 + 8+Bend a1 5 1 2 115.00000 -0.00878 + 9+Torsion xd1 5 1 2 4 105.00000 -0.01415 + 10+Stretch hc1 6 1 1.08000 0.00403 + 11+Bend a1 6 1 2 115.00000 -0.00878 + 12+Torsion -xd1 6 1 2 4 -105.00000 0.01415 + 13+Stretch hc2 7 2 1.08000 0.00864 + 14+Bend a2 7 2 1 115.00000 -0.01362 + 15+Torsion xd2 7 2 1 4 105.00000 -0.00370 + 16+Stretch hc2 8 2 1.08000 0.00864 + 17+Bend a2 8 2 1 115.00000 -0.01362 + 18+Torsion -xd2 8 2 1 4 -105.00000 0.00370 + + Hessian eigenvalues: positive= 18 negative= 0 zero= 0 + Initial step taken uphill + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.43000 -0.31968 + 2 Stretch hc 3 1 1.50000 0.69210 + 3 Bend ah 3 1 2 100.00000 0.00000 + 4 Stretch fc 4 2 1.90000 0.64715 + 5 Bend af 4 2 1 100.00000 0.00000 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.08000 0.00000 + 8+Bend a1 5 1 2 115.00000 0.00000 + 9+Torsion xd1 5 1 2 4 105.00000 0.00000 + 10+Stretch hc1 6 1 1.08000 0.00000 + 11+Bend a1 6 1 2 115.00000 0.00000 + 12+Torsion -xd1 6 1 2 4 -105.00000 0.00000 + 13+Stretch hc2 7 2 1.08000 0.00000 + 14+Bend a2 7 2 1 115.00000 0.00000 + 15+Torsion xd2 7 2 1 4 105.00000 0.00000 + 16+Stretch hc2 8 2 1.08000 0.00000 + 17+Bend a2 8 2 1 115.00000 0.00000 + 18+Torsion -xd2 8 2 1 4 -105.00000 0.00000 + + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.67746989 0.00000000 -1.02751766 + 2 c 6.0000 -0.67759966 0.00000000 0.37922572 + 3 h 1.0000 0.84935217 0.00000000 -1.29659236 + 4 f 9.0000 1.23986959 0.00000000 0.71750968 + 5 h 1.0000 -0.93076307 -0.94546019 -1.48396875 + 6 h 1.0000 -0.93076307 0.94546019 -1.48396875 + 7 h 1.0000 -0.93097706 0.94546019 0.83563007 + 8 h 1.0000 -0.93097706 -0.94546019 0.83563007 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 72.0214424341 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.2915487014 0.0000000000 -0.0480638063 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 368.5s + + + Starting SCF solution at 368.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.946104254591 + One-electron energy = -386.982690203320 + Two-electron energy = 138.015143514649 + Nuclear repulsion energy = 72.021442434081 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.280232 0.000000 -1.941727 -0.107035 0.000000 0.065926 + 2 c -1.280478 0.000000 0.716633 -0.089927 0.000000 -0.048729 + 3 h 1.605043 0.000000 -2.450204 0.092457 0.000000 -0.021422 + 4 f 2.343014 0.000000 1.355897 0.087351 0.000000 0.008777 + 5 h -1.758887 -1.786661 -2.804294 0.010288 -0.010760 0.006725 + 6 h -1.758887 1.786661 -2.804294 0.010288 0.010760 0.006725 + 7 h -1.759292 1.786661 1.579112 -0.001710 0.013741 -0.009001 + 8 h -1.759292 -1.786661 1.579112 -0.001710 -0.013741 -0.009001 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -176.94610425 1.9D-02 0.09477 0.03447 0.02526 0.07121 373.4 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40674 -0.05795 + 2 Stretch hc 3 1 1.55035 0.09477 + 3 Bend ah 3 1 2 100.00000 0.00783 + 4 Stretch fc 4 2 1.94708 0.08755 + 5 Bend af 4 2 1 100.00000 -0.01272 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.08000 0.00416 + 8+Bend a1 5 1 2 115.00000 -0.01011 + 9+Torsion xd1 5 1 2 4 105.00000 -0.01245 + 10+Stretch hc1 6 1 1.08000 0.00416 + 11+Bend a1 6 1 2 115.00000 -0.01011 + 12+Torsion -xd1 6 1 2 4 -105.00000 0.01245 + 13+Stretch hc2 7 2 1.08000 0.00863 + 14+Bend a2 7 2 1 115.00000 -0.01507 + 15+Torsion xd2 7 2 1 4 105.00000 -0.00186 + 16+Stretch hc2 8 2 1.08000 0.00863 + 17+Bend a2 8 2 1 115.00000 -0.01507 + 18+Torsion -xd2 8 2 1 4 -105.00000 0.00186 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 8.3D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40674 -0.08770 + 2 Stretch hc 3 1 1.55035 0.59210 + 3 Bend ah 3 1 2 100.00000 -0.22042 + 4 Stretch fc 4 2 1.94708 0.60032 + 5 Bend af 4 2 1 100.00000 -0.23765 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.08000 -0.00211 + 8+Bend a1 5 1 2 115.00000 0.09421 + 9+Torsion xd1 5 1 2 4 105.00000 -0.17742 + 10+Stretch hc1 6 1 1.08000 -0.00211 + 11+Bend a1 6 1 2 115.00000 0.09421 + 12+Torsion -xd1 6 1 2 4 -105.00000 0.17742 + 13+Stretch hc2 7 2 1.08000 0.00028 + 14+Bend a2 7 2 1 115.00000 0.10256 + 15+Torsion xd2 7 2 1 4 105.00000 -0.19305 + 16+Stretch hc2 8 2 1.08000 0.00028 + 17+Bend a2 8 2 1 115.00000 0.10256 + 18+Torsion -xd2 8 2 1 4 -105.00000 0.19305 + + Restricting large step in mode 1 eval=-2.7D-02 step= 2.2D-01 new= 1.0D-01 + Restricting large step in mode 3 eval= 3.0D-02 step= 1.6D-01 new= 1.0D-01 + Restricting large step in mode 4 eval= 3.6D-02 step=-1.7D-01 new=-1.0D-01 + Restricting large step in mode 5 eval= 5.2D-02 step= 1.9D-01 new= 1.0D-01 + Restricting large step in mode 6 eval= 5.6D-02 step= 2.1D-01 new= 1.0D-01 + Restricting large step in mode 8 eval= 7.5D-02 step=-5.0D-01 new=-1.0D-01 + Restricting large step in mode 12 eval= 4.4D-01 step= 1.0D-01 new= 1.0D-01 + Search mode= 1 eval=-2.7D-02 grad= 1.2D-01 step= 1.0D-01 + Restricting overall step due to large component. alpha= 0.79 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.69746790 0.00000000 -1.06589525 + 2 c 6.0000 -0.69479668 0.00000000 0.38059084 + 3 h 1.0000 0.82909333 0.00000000 -1.28148198 + 4 f 9.0000 1.23795286 0.00000000 0.77169814 + 5 h 1.0000 -0.94080556 -0.93619321 -1.53423180 + 6 h 1.0000 -0.94080556 0.93619321 -1.53423180 + 7 h 1.0000 -0.89124927 0.93103850 0.86974994 + 8 h 1.0000 -0.89124927 -0.93103850 0.86974994 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 71.0768523116 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0888702437 0.0000000000 0.4214298592 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 373.6s + + + Starting SCF solution at 373.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.948563179596 + One-electron energy = -385.145173660303 + Two-electron energy = 137.119758169147 + Nuclear repulsion energy = 71.076852311559 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.318023 0.000000 -2.014250 -0.112465 0.000000 0.027757 + 2 c -1.312975 0.000000 0.719212 -0.097343 0.000000 -0.022482 + 3 h 1.566759 0.000000 -2.421650 0.093273 0.000000 -0.017455 + 4 f 2.339392 0.000000 1.458298 0.085422 0.000000 0.015018 + 5 h -1.777865 -1.769149 -2.899278 0.011192 -0.006032 0.004380 + 6 h -1.777865 1.769149 -2.899278 0.011192 0.006032 0.004380 + 7 h -1.684217 1.759408 1.643589 0.004365 0.005856 -0.005799 + 8 h -1.684217 -1.759408 1.643589 0.004365 -0.005856 -0.005799 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -176.94856318 -2.5D-03 0.09480 0.03115 0.05047 0.10180 378.6 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.44649 -0.01907 + 2 Stretch hc 3 1 1.54171 0.09480 + 3 Bend ah 3 1 2 97.93256 0.00654 + 4 Stretch fc 4 2 1.97192 0.08670 + 5 Bend af 4 2 1 101.54559 -0.00438 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07471 0.00081 + 8+Bend a1 5 1 2 115.86137 -0.00568 + 9+Torsion xd1 5 1 2 4 104.52044 -0.01193 + 10+Stretch hc1 6 1 1.07471 0.00081 + 11+Bend a1 6 1 2 115.86137 -0.00568 + 12+Torsion -xd1 6 1 2 4 -104.52044 0.01193 + 13+Stretch hc2 7 2 1.06991 0.00164 + 14+Bend a2 7 2 1 117.18451 -0.00787 + 15+Torsion xd2 7 2 1 4 101.96804 -0.00523 + 16+Stretch hc2 8 2 1.06991 0.00164 + 17+Bend a2 8 2 1 117.18451 -0.00787 + 18+Torsion -xd2 8 2 1 4 -101.96804 0.00523 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.8D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.44649 -0.08728 + 2 Stretch hc 3 1 1.54171 0.48064 + 3 Bend ah 3 1 2 97.93256 -0.29079 + 4 Stretch fc 4 2 1.97192 0.60959 + 5 Bend af 4 2 1 101.54559 -0.29134 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07471 -0.00436 + 8+Bend a1 5 1 2 115.86137 0.04478 + 9+Torsion xd1 5 1 2 4 104.52044 -0.19602 + 10+Stretch hc1 6 1 1.07471 -0.00436 + 11+Bend a1 6 1 2 115.86137 0.04478 + 12+Torsion -xd1 6 1 2 4 -104.52044 0.19602 + 13+Stretch hc2 7 2 1.06991 -0.00162 + 14+Bend a2 7 2 1 117.18451 0.07686 + 15+Torsion xd2 7 2 1 4 101.96804 -0.25260 + 16+Stretch hc2 8 2 1.06991 -0.00162 + 17+Bend a2 8 2 1 117.18451 0.07686 + 18+Torsion -xd2 8 2 1 4 -101.96804 0.25260 + + Restricting large step in mode 1 eval=-3.2D-02 step= 2.8D-01 new= 1.0D-01 + Restricting large step in mode 2 eval= 2.4D-02 step=-4.4D-01 new=-1.0D-01 + Restricting large step in mode 4 eval= 3.3D-02 step=-1.7D-01 new=-1.0D-01 + Restricting large step in mode 5 eval= 4.8D-02 step=-3.3D-01 new=-1.0D-01 + Restricting large step in mode 7 eval= 6.9D-02 step= 5.0D-01 new= 1.0D-01 + Restricting large step in mode 8 eval= 8.9D-02 step= 1.2D-01 new= 1.0D-01 + Search mode= 1 eval=-3.2D-02 grad= 1.1D-01 step= 1.0D-01 + Restricting overall step due to large component. alpha= 0.82 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.71251993 0.00000000 -1.09001346 + 2 c 6.0000 -0.71052629 0.00000000 0.36135630 + 3 h 1.0000 0.78897524 0.00000000 -1.22083069 + 4 f 9.0000 1.23467822 0.00000000 0.74371058 + 5 h 1.0000 -0.92306559 -0.94578689 -1.55094465 + 6 h 1.0000 -0.92306559 0.94578689 -1.55094465 + 7 h 1.0000 -0.87190206 0.91267251 0.89180729 + 8 h 1.0000 -0.87190206 -0.91267251 0.89180729 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 71.1709865861 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4292197642 0.0000000000 -0.4113047199 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 378.8s + + + Starting SCF solution at 378.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.951851075576 + One-electron energy = -385.366389093332 + Two-electron energy = 137.243551431687 + Nuclear repulsion energy = 71.170986586069 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.346467 0.000000 -2.059827 -0.115549 0.000000 0.009710 + 2 c -1.342700 0.000000 0.682864 -0.095045 0.000000 -0.025265 + 3 h 1.490947 0.000000 -2.307035 0.090410 0.000000 -0.012344 + 4 f 2.333204 0.000000 1.405409 0.080391 0.000000 0.015682 + 5 h -1.744341 -1.787278 -2.930860 0.013751 -0.006172 0.006651 + 6 h -1.744341 1.787278 -2.930860 0.013751 0.006172 0.006651 + 7 h -1.647656 1.724701 1.685271 0.006146 0.001135 -0.000543 + 8 h -1.647656 -1.724701 1.685271 0.006146 -0.001135 -0.000543 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -176.95185108 -3.3D-03 0.09114 0.02960 0.04095 0.11665 383.6 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.45137 -0.01067 + 2 Stretch hc 3 1 1.50718 0.09114 + 3 Bend ah 3 1 2 94.90060 0.00671 + 4 Stretch fc 4 2 1.98243 0.08191 + 5 Bend af 4 2 1 101.19913 -0.00023 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07299 -0.00011 + 8+Bend a1 5 1 2 115.45785 -0.00787 + 9+Torsion xd1 5 1 2 4 102.51365 -0.01429 + 10+Stretch hc1 6 1 1.07299 -0.00011 + 11+Bend a1 6 1 2 115.45785 -0.00787 + 12+Torsion -xd1 6 1 2 4 -102.51365 0.01429 + 13+Stretch hc2 7 2 1.06789 -0.00023 + 14+Bend a2 7 2 1 119.77000 -0.00052 + 15+Torsion xd2 7 2 1 4 100.07155 -0.00579 + 16+Stretch hc2 8 2 1.06789 -0.00023 + 17+Bend a2 8 2 1 119.77000 -0.00052 + 18+Torsion -xd2 8 2 1 4 -100.07155 0.00579 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.8D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.45137 -0.08868 + 2 Stretch hc 3 1 1.50718 0.35645 + 3 Bend ah 3 1 2 94.90060 -0.39792 + 4 Stretch fc 4 2 1.98243 0.59264 + 5 Bend af 4 2 1 101.19913 -0.31298 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07299 -0.00480 + 8+Bend a1 5 1 2 115.45785 0.09163 + 9+Torsion xd1 5 1 2 4 102.51365 -0.18528 + 10+Stretch hc1 6 1 1.07299 -0.00480 + 11+Bend a1 6 1 2 115.45785 0.09163 + 12+Torsion -xd1 6 1 2 4 -102.51365 0.18528 + 13+Stretch hc2 7 2 1.06789 0.00113 + 14+Bend a2 7 2 1 119.77000 0.08390 + 15+Torsion xd2 7 2 1 4 100.07155 -0.28105 + 16+Stretch hc2 8 2 1.06789 0.00113 + 17+Bend a2 8 2 1 119.77000 0.08390 + 18+Torsion -xd2 8 2 1 4 -100.07155 0.28105 + + Restricting large step in mode 1 eval=-4.1D-02 step= 3.9D-01 new= 1.0D-01 + Restricting large step in mode 2 eval= 2.0D-02 step=-2.8D-01 new=-1.0D-01 + Restricting large step in mode 4 eval= 3.7D-02 step=-4.3D-01 new=-1.0D-01 + Restricting large step in mode 5 eval= 4.1D-02 step=-4.9D-01 new=-1.0D-01 + Restricting large step in mode 6 eval= 6.0D-02 step=-4.8D-01 new=-1.0D-01 + Search mode= 1 eval=-4.1D-02 grad= 8.6D-02 step= 1.0D-01 + Restricting overall step due to large component. alpha= 0.66 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.71658607 0.00000000 -1.08767201 + 2 c 6.0000 -0.71688332 0.00000000 0.36361987 + 3 h 1.0000 0.76273440 0.00000000 -1.13563216 + 4 f 9.0000 1.23223470 0.00000000 0.66958472 + 5 h 1.0000 -0.90673905 -0.94231218 -1.56342094 + 6 h 1.0000 -0.90673905 0.94231218 -1.56342094 + 7 h 1.0000 -0.86867483 0.91318453 0.89644474 + 8 h 1.0000 -0.86867483 -0.91318453 0.89644474 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 71.7707750644 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.5646451795 0.0000000000 -1.4884142845 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 383.8s + + + Starting SCF solution at 383.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.957653331303 + One-electron energy = -386.554796527460 + Two-electron energy = 137.826368131780 + Nuclear repulsion energy = 71.770775064378 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.354151 0.000000 -2.055402 -0.112190 0.000000 0.003706 + 2 c -1.354713 0.000000 0.687142 -0.087817 0.000000 -0.016831 + 3 h 1.441359 0.000000 -2.146034 0.085101 0.000000 -0.008313 + 4 f 2.328586 0.000000 1.265332 0.075373 0.000000 0.012111 + 5 h -1.713488 -1.780712 -2.954437 0.014199 -0.004965 0.005212 + 6 h -1.713488 1.780712 -2.954437 0.014199 0.004965 0.005212 + 7 h -1.641557 1.725669 1.694035 0.005567 0.001149 -0.000549 + 8 h -1.641557 -1.725669 1.694035 0.005567 -0.001149 -0.000549 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -176.95765333 -5.8D-03 0.08533 0.02764 0.04656 0.16294 388.6 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.45129 -0.00582 + 2 Stretch hc 3 1 1.48010 0.08533 + 3 Bend ah 3 1 2 91.86864 0.00822 + 4 Stretch fc 4 2 1.97299 0.07634 + 5 Bend af 4 2 1 98.90953 0.00055 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07259 -0.00047 + 8+Bend a1 5 1 2 116.32840 -0.00599 + 9+Torsion xd1 5 1 2 4 101.41443 -0.01433 + 10+Stretch hc1 6 1 1.07259 -0.00047 + 11+Bend a1 6 1 2 116.32840 -0.00599 + 12+Torsion -xd1 6 1 2 4 -101.41443 0.01433 + 13+Stretch hc2 7 2 1.06811 -0.00008 + 14+Bend a2 7 2 1 119.92590 -0.00063 + 15+Torsion xd2 7 2 1 4 99.43088 -0.00526 + 16+Stretch hc2 8 2 1.06811 -0.00008 + 17+Bend a2 8 2 1 119.92590 -0.00063 + 18+Torsion -xd2 8 2 1 4 -99.43088 0.00526 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap=-9.7D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.45129 0.10885 + 2 Stretch hc 3 1 1.48010 -0.29586 + 3 Bend ah 3 1 2 91.86864 0.52845 + 4 Stretch fc 4 2 1.97299 -0.48257 + 5 Bend af 4 2 1 98.90953 0.43281 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07259 0.00221 + 8+Bend a1 5 1 2 116.32840 -0.08147 + 9+Torsion xd1 5 1 2 4 101.41443 0.20606 + 10+Stretch hc1 6 1 1.07259 0.00221 + 11+Bend a1 6 1 2 116.32840 -0.08147 + 12+Torsion -xd1 6 1 2 4 -101.41443 -0.20606 + 13+Stretch hc2 7 2 1.06811 -0.00068 + 14+Bend a2 7 2 1 119.92590 -0.07612 + 15+Torsion xd2 7 2 1 4 99.43088 0.21373 + 16+Stretch hc2 8 2 1.06811 -0.00068 + 17+Bend a2 8 2 1 119.92590 -0.07612 + 18+Torsion -xd2 8 2 1 4 -99.43088 -0.21373 + + Restricting large step in mode 1 eval=-6.6D-02 step=-5.0D-01 new=-1.0D-01 + Restricting large step in mode 2 eval= 2.6D-02 step=-3.6D-01 new=-1.0D-01 + Restricting large step in mode 4 eval= 3.2D-02 step= 3.9D-01 new= 1.0D-01 + Restricting large step in mode 5 eval= 4.4D-02 step=-4.8D-01 new=-1.0D-01 + Restricting large step in mode 6 eval= 5.9D-02 step=-4.7D-01 new=-1.0D-01 + Restricting large step in mode 7 eval= 7.7D-02 step= 3.2D-01 new= 1.0D-01 + Restricting large step in mode 8 eval= 8.8D-02 step= 3.1D-01 new= 1.0D-01 + Search mode= 1 eval=-6.6D-02 grad=-6.5D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.70 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.71378136 0.00000000 -1.08311153 + 2 c 6.0000 -0.72496131 0.00000000 0.36260705 + 3 h 1.0000 0.71311937 0.00000000 -1.05487991 + 4 f 9.0000 1.21496929 0.00000000 0.61626410 + 5 h 1.0000 -0.89011700 -0.93450729 -1.57945627 + 6 h 1.0000 -0.89011700 0.93450729 -1.57945627 + 7 h 1.0000 -0.84922003 0.91667312 0.89699043 + 8 h 1.0000 -0.84922003 -0.91667312 0.89699043 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 72.5976879679 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.8754855770 0.0000000002 -2.2609844826 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 388.8s + + + Starting SCF solution at 388.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.967801401956 + One-electron energy = -388.177462471358 + Two-electron energy = 138.611973101470 + Nuclear repulsion energy = 72.597687967932 + + Time for solution = 1.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.348851 0.000000 -2.046784 -0.104807 0.000000 0.004336 + 2 c -1.369978 0.000000 0.685228 -0.082583 0.000000 -0.013926 + 3 h 1.347600 0.000000 -1.993434 0.076354 0.000000 -0.003844 + 4 f 2.295959 0.000000 1.164570 0.067748 0.000000 0.009652 + 5 h -1.682077 -1.765963 -2.984740 0.014348 -0.003368 0.002845 + 6 h -1.682077 1.765963 -2.984740 0.014348 0.003368 0.002845 + 7 h -1.604793 1.732261 1.695066 0.007296 0.001740 -0.000954 + 8 h -1.604793 -1.732261 1.695066 0.007296 -0.001740 -0.000954 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -176.96780140 -1.0D-02 0.07626 0.02484 0.04636 0.15677 394.0 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.44576 -0.00618 + 2 Stretch hc 3 1 1.42718 0.07626 + 3 Bend ah 3 1 2 89.30960 0.00764 + 4 Stretch fc 4 2 1.95644 0.06843 + 5 Bend af 4 2 1 97.00642 0.00154 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07273 -0.00074 + 8+Bend a1 5 1 2 117.47792 -0.00289 + 9+Torsion xd1 5 1 2 4 100.91246 -0.01404 + 10+Stretch hc1 6 1 1.07273 -0.00074 + 11+Bend a1 6 1 2 117.47792 -0.00289 + 12+Torsion -xd1 6 1 2 4 -100.91246 0.01404 + 13+Stretch hc2 7 2 1.06831 0.00017 + 14+Bend a2 7 2 1 120.07255 -0.00135 + 15+Torsion xd2 7 2 1 4 97.46561 -0.00689 + 16+Stretch hc2 8 2 1.06831 0.00017 + 17+Bend a2 8 2 1 120.07255 -0.00135 + 18+Torsion -xd2 8 2 1 4 -97.46561 0.00689 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.44576 0.11020 + 2 Stretch hc 3 1 1.42718 -0.26237 + 3 Bend ah 3 1 2 89.30960 0.50577 + 4 Stretch fc 4 2 1.95644 -0.49214 + 5 Bend af 4 2 1 97.00642 0.44527 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07273 0.00068 + 8+Bend a1 5 1 2 117.47792 -0.09523 + 9+Torsion xd1 5 1 2 4 100.91246 0.20845 + 10+Stretch hc1 6 1 1.07273 0.00068 + 11+Bend a1 6 1 2 117.47792 -0.09523 + 12+Torsion -xd1 6 1 2 4 -100.91246 -0.20845 + 13+Stretch hc2 7 2 1.06831 -0.00018 + 14+Bend a2 7 2 1 120.07255 -0.09272 + 15+Torsion xd2 7 2 1 4 97.46561 0.22419 + 16+Stretch hc2 8 2 1.06831 -0.00018 + 17+Bend a2 8 2 1 120.07255 -0.09272 + 18+Torsion -xd2 8 2 1 4 -97.46561 -0.22419 + + Restricting large step in mode 1 eval=-7.2D-02 step=-4.9D-01 new=-1.0D-01 + Restricting large step in mode 2 eval= 2.7D-02 step= 1.5D-01 new= 1.0D-01 + Restricting large step in mode 4 eval= 3.7D-02 step= 5.0D-01 new= 1.0D-01 + Restricting large step in mode 5 eval= 5.2D-02 step= 1.4D-01 new= 1.0D-01 + Restricting large step in mode 6 eval= 6.0D-02 step=-5.0D-01 new=-1.0D-01 + Restricting large step in mode 7 eval= 8.1D-02 step= 4.2D-01 new= 1.0D-01 + Restricting large step in mode 8 eval= 8.5D-02 step=-2.1D-01 new=-1.0D-01 + Search mode= 1 eval=-7.2D-02 grad=-5.8D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.45 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.71410534 0.00000000 -1.08215962 + 2 c 6.0000 -0.71886336 0.00000000 0.36062520 + 3 h 1.0000 0.69125621 0.00000000 -0.98607303 + 4 f 9.0000 1.20775065 0.00000000 0.57299307 + 5 h 1.0000 -0.88541386 -0.93130501 -1.58714738 + 6 h 1.0000 -0.88541386 0.93130501 -1.58714738 + 7 h 1.0000 -0.84226924 0.91820505 0.89242858 + 8 h 1.0000 -0.84226924 -0.91820505 0.89242858 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 73.2220014006 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.9300595323 0.0000000021 -2.9248792110 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 394.1s + + + Starting SCF solution at 394.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.973040171660 + One-electron energy = -389.363818370926 + Two-electron energy = 139.168776798689 + Nuclear repulsion energy = 73.222001400577 + + Time for solution = 1.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.349463 0.000000 -2.044985 -0.096371 0.000000 0.000657 + 2 c -1.358455 0.000000 0.681483 -0.071206 0.000000 -0.009335 + 3 h 1.306285 0.000000 -1.863408 0.066934 0.000000 0.000349 + 4 f 2.282318 0.000000 1.082800 0.061349 0.000000 0.008702 + 5 h -1.673190 -1.759911 -2.999274 0.013239 -0.002896 0.001545 + 6 h -1.673190 1.759911 -2.999274 0.013239 0.002896 0.001545 + 7 h -1.591658 1.735156 1.686445 0.006409 0.002001 -0.001731 + 8 h -1.591658 -1.735156 1.686445 0.006409 -0.002001 -0.001731 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -176.97304017 -5.2D-03 0.06680 0.02209 0.03360 0.13147 399.1 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.44279 -0.00411 + 2 Stretch hc 3 1 1.40864 0.06680 + 3 Bend ah 3 1 2 86.27764 0.00594 + 4 Stretch fc 4 2 1.93828 0.06193 + 5 Bend af 4 2 1 96.10129 0.00374 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07317 -0.00033 + 8+Bend a1 5 1 2 118.03620 -0.00164 + 9+Torsion xd1 5 1 2 4 100.52175 -0.01284 + 10+Stretch hc1 6 1 1.07317 -0.00033 + 11+Bend a1 6 1 2 118.03620 -0.00164 + 12+Torsion -xd1 6 1 2 4 -100.52175 0.01284 + 13+Stretch hc2 7 2 1.06824 0.00012 + 14+Bend a2 7 2 1 119.88151 -0.00223 + 15+Torsion xd2 7 2 1 4 97.54707 -0.00612 + 16+Stretch hc2 8 2 1.06824 0.00012 + 17+Bend a2 8 2 1 119.88151 -0.00223 + 18+Torsion -xd2 8 2 1 4 -97.54707 0.00612 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.8D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.44279 0.12216 + 2 Stretch hc 3 1 1.40864 -0.29201 + 3 Bend ah 3 1 2 86.27764 0.61243 + 4 Stretch fc 4 2 1.93828 -0.37567 + 5 Bend af 4 2 1 96.10129 0.44539 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07317 0.00279 + 8+Bend a1 5 1 2 118.03620 -0.11004 + 9+Torsion xd1 5 1 2 4 100.52175 0.21700 + 10+Stretch hc1 6 1 1.07317 0.00279 + 11+Bend a1 6 1 2 118.03620 -0.11004 + 12+Torsion -xd1 6 1 2 4 -100.52175 -0.21700 + 13+Stretch hc2 7 2 1.06824 -0.00076 + 14+Bend a2 7 2 1 119.88151 -0.05582 + 15+Torsion xd2 7 2 1 4 97.54707 0.17405 + 16+Stretch hc2 8 2 1.06824 -0.00076 + 17+Bend a2 8 2 1 119.88151 -0.05582 + 18+Torsion -xd2 8 2 1 4 -97.54707 -0.17405 + + Restricting large step in mode 1 eval=-1.0D-01 step=-3.7D-01 new=-1.0D-01 + Restricting large step in mode 4 eval= 4.0D-02 step= 3.3D-01 new= 1.0D-01 + Restricting large step in mode 5 eval= 5.1D-02 step=-1.2D-01 new=-1.0D-01 + Restricting large step in mode 6 eval= 6.8D-02 step=-4.0D-01 new=-1.0D-01 + Restricting large step in mode 7 eval= 7.7D-02 step=-1.6D-01 new=-1.0D-01 + Restricting large step in mode 8 eval= 1.1D-01 step=-4.2D-01 new=-1.0D-01 + Restricting large step in mode 9 eval= 1.4D-01 step=-2.2D-01 new=-1.0D-01 + Search mode= 1 eval=-1.0D-01 grad=-4.5D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.50 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.70172545 0.00000000 -1.07192940 + 2 c 6.0000 -0.71541034 0.00000000 0.36816449 + 3 h 1.0000 0.67988900 0.00000000 -0.92579651 + 4 f 9.0000 1.19589238 0.00000000 0.48887489 + 5 h 1.0000 -0.87002056 -0.92374726 -1.59172343 + 6 h 1.0000 -0.87002056 0.92374726 -1.59172343 + 7 h 1.0000 -0.85396626 0.91556562 0.90004070 + 8 h 1.0000 -0.85396626 -0.91556562 0.90004070 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 74.1744647952 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.9597312855 0.0000000315 -4.0286641614 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 399.3s + + + Starting SCF solution at 399.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.978566040629 + One-electron energy = -391.167855396641 + Two-electron energy = 140.014824560804 + Nuclear repulsion energy = 74.174464795208 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.326069 0.000000 -2.025653 -0.078756 0.000000 0.000447 + 2 c -1.351930 0.000000 0.695730 -0.056466 0.000000 0.001296 + 3 h 1.284804 0.000000 -1.749502 0.053535 0.000000 0.000497 + 4 f 2.259909 0.000000 0.923840 0.050273 0.000000 0.002250 + 5 h -1.644100 -1.745629 -3.007921 0.012297 -0.001356 -0.000424 + 6 h -1.644100 1.745629 -3.007921 0.012297 0.001356 -0.000424 + 7 h -1.613762 1.730168 1.700830 0.003411 0.001101 -0.001821 + 8 h -1.613762 -1.730168 1.700830 0.003411 -0.001101 -0.001821 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -176.97856604 -5.5D-03 0.05329 0.01784 0.04314 0.16014 404.3 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.44016 -0.00010 + 2 Stretch hc 3 1 1.38932 0.05329 + 3 Bend ah 3 1 2 84.50675 0.00714 + 4 Stretch fc 4 2 1.91511 0.05031 + 5 Bend af 4 2 1 93.06932 -0.00177 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07323 -0.00056 + 8+Bend a1 5 1 2 118.86947 0.00099 + 9+Torsion xd1 5 1 2 4 100.62110 -0.01159 + 10+Stretch hc1 6 1 1.07323 -0.00056 + 11+Bend a1 6 1 2 118.86947 0.00099 + 12+Torsion -xd1 6 1 2 4 -100.62110 0.01159 + 13+Stretch hc2 7 2 1.06787 -0.00041 + 14+Bend a2 7 2 1 119.95248 -0.00203 + 15+Torsion xd2 7 2 1 4 98.29565 -0.00325 + 16+Stretch hc2 8 2 1.06787 -0.00041 + 17+Bend a2 8 2 1 119.95248 -0.00203 + 18+Torsion -xd2 8 2 1 4 -98.29565 0.00325 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.9D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.44016 0.13447 + 2 Stretch hc 3 1 1.38932 -0.28929 + 3 Bend ah 3 1 2 84.50675 0.64109 + 4 Stretch fc 4 2 1.91511 -0.35619 + 5 Bend af 4 2 1 93.06932 0.48339 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07323 0.00064 + 8+Bend a1 5 1 2 118.86947 -0.11829 + 9+Torsion xd1 5 1 2 4 100.62110 0.17473 + 10+Stretch hc1 6 1 1.07323 0.00064 + 11+Bend a1 6 1 2 118.86947 -0.11829 + 12+Torsion -xd1 6 1 2 4 -100.62110 -0.17473 + 13+Stretch hc2 7 2 1.06787 -0.00260 + 14+Bend a2 7 2 1 119.95248 -0.03568 + 15+Torsion xd2 7 2 1 4 98.29565 0.13246 + 16+Stretch hc2 8 2 1.06787 -0.00260 + 17+Bend a2 8 2 1 119.95248 -0.03568 + 18+Torsion -xd2 8 2 1 4 -98.29565 -0.13246 + + Restricting large step in mode 1 eval=-1.2D-01 step=-2.6D-01 new=-1.0D-01 + Restricting large step in mode 4 eval= 3.5D-02 step= 3.3D-01 new= 1.0D-01 + Restricting large step in mode 5 eval= 5.7D-02 step=-2.9D-01 new=-1.0D-01 + Restricting large step in mode 8 eval= 1.3D-01 step=-1.2D-01 new=-1.0D-01 + Restricting large step in mode 9 eval= 1.7D-01 step=-3.2D-01 new=-1.0D-01 + Search mode= 1 eval=-1.2D-01 grad=-3.5D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.60 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.69223158 0.00000011 -1.08074371 + 2 c 6.0000 -0.71707750 0.00000004 0.35100707 + 3 h 1.0000 0.66394946 -0.00000064 -0.85332476 + 4 f 9.0000 1.17002199 0.00000027 0.44629464 + 5 h 1.0000 -0.86969293 -0.92805111 -1.59033839 + 6 h 1.0000 -0.86969316 0.92805135 -1.59033830 + 7 h 1.0000 -0.83730228 0.91078789 0.89669578 + 8 h 1.0000 -0.83730205 -0.91078791 0.89669568 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 75.1566549838 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.2768831982 0.0000054457 -4.9177814662 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 404.5s + + + Starting SCF solution at 404.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.982583399966 + One-electron energy = -393.018678461151 + Two-electron energy = 140.879440077399 + Nuclear repulsion energy = 75.156654983787 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.308128 0.000000 -2.042309 -0.056051 0.000000 -0.005531 + 2 c -1.355080 0.000000 0.663307 -0.042307 0.000000 -0.001422 + 3 h 1.254683 -0.000001 -1.612550 0.036004 0.000000 0.003718 + 4 f 2.211021 0.000001 0.843375 0.034466 0.000000 0.001038 + 5 h -1.643481 -1.753762 -3.005304 0.009807 -0.002500 0.001272 + 6 h -1.643482 1.753763 -3.005304 0.009807 0.002500 0.001272 + 7 h -1.582272 1.721140 1.694509 0.004137 0.000418 -0.000174 + 8 h -1.582271 -1.721140 1.694509 0.004137 -0.000418 -0.000173 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -176.98258340 -4.0D-03 0.03612 0.01230 0.03708 0.13865 409.6 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.43197 -0.00074 + 2 Stretch hc 3 1 1.37512 0.03612 + 3 Bend ah 3 1 2 81.47478 0.00315 + 4 Stretch fc 4 2 1.88950 0.03447 + 5 Bend af 4 2 1 91.89647 -0.00132 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07353 -0.00006 + 8+Bend a1 5 1 2 118.14813 -0.00130 + 9+Torsion xd1 5 1 2 4 101.34949 -0.00959 + 10+Stretch hc1 6 1 1.07353 -0.00006 + 11+Bend a1 6 1 2 118.14813 -0.00130 + 12+Torsion -xd1 6 1 2 4 -101.34949 0.00959 + 13+Stretch hc2 7 2 1.06853 -0.00020 + 14+Bend a2 7 2 1 120.83480 -0.00018 + 15+Torsion xd2 7 2 1 4 96.93230 -0.00381 + 16+Stretch hc2 8 2 1.06853 -0.00020 + 17+Bend a2 8 2 1 120.83480 -0.00018 + 18+Torsion -xd2 8 2 1 4 -96.93230 0.00381 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.9D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.43197 0.13453 + 2 Stretch hc 3 1 1.37512 -0.33992 + 3 Bend ah 3 1 2 81.47478 0.64030 + 4 Stretch fc 4 2 1.88950 -0.33529 + 5 Bend af 4 2 1 91.89647 0.47042 + 6 Torsion 4 2 1 3 0.00000 0.00000 + 7+Stretch hc1 5 1 1.07353 0.00262 + 8+Bend a1 5 1 2 118.14813 -0.10367 + 9+Torsion xd1 5 1 2 4 101.34949 0.13561 + 10+Stretch hc1 6 1 1.07353 0.00262 + 11+Bend a1 6 1 2 118.14813 -0.10367 + 12+Torsion -xd1 6 1 2 4 -101.34949 -0.13561 + 13+Stretch hc2 7 2 1.06853 -0.00267 + 14+Bend a2 7 2 1 120.83480 -0.07155 + 15+Torsion xd2 7 2 1 4 96.93230 0.16450 + 16+Stretch hc2 8 2 1.06853 -0.00267 + 17+Bend a2 8 2 1 120.83480 -0.07155 + 18+Torsion -xd2 8 2 1 4 -96.93230 -0.16450 + + Restricting large step in mode 1 eval=-1.4D-01 step=-1.8D-01 new=-1.0D-01 + Restricting large step in mode 4 eval= 3.3D-02 step= 2.3D-01 new= 1.0D-01 + Restricting large step in mode 9 eval= 2.2D-01 step=-1.9D-01 new=-1.0D-01 + Search mode= 1 eval=-1.4D-01 grad=-2.6D-02 step=-1.0D-01 + Restricting overall step due to large component. alpha= 0.72 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.68303024 -0.00000071 -1.07762523 + 2 c 6.0000 -0.71171970 -0.00000024 0.34601385 + 3 h 1.0000 0.66351562 0.00000406 -0.77388011 + 4 f 9.0000 1.14920137 -0.00000169 0.40071022 + 5 h 1.0000 -0.87761995 -0.91691225 -1.60077510 + 6 h 1.0000 -0.87761851 0.91691080 -1.60077568 + 7 h 1.0000 -0.82602760 0.91242378 0.89113975 + 8 h 1.0000 -0.82602904 -0.91242374 0.89114032 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.1949288681 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.4540814405 -0.0000345785 -5.6246316554 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 409.8s + + + Starting SCF solution at 409.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984145672447 + One-electron energy = -394.924304462802 + Two-electron energy = 141.745229922225 + Nuclear repulsion energy = 76.194928868130 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.290740 -0.000001 -2.036416 -0.026096 0.000000 -0.005223 + 2 c -1.344955 0.000000 0.653871 -0.019391 0.000000 0.005917 + 3 h 1.253863 0.000008 -1.462421 0.013989 0.000001 0.004695 + 4 f 2.171676 -0.000003 0.757233 0.013181 -0.000001 -0.002409 + 5 h -1.658461 -1.732713 -3.025026 0.006006 -0.000439 -0.000914 + 6 h -1.658459 1.732710 -3.025027 0.006006 0.000439 -0.000914 + 7 h -1.560966 1.724231 1.684010 0.003153 0.000865 -0.000576 + 8 h -1.560969 -1.724231 1.684011 0.003153 -0.000865 -0.000576 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -176.98414567 -1.6D-03 0.01468 0.00532 0.03844 0.15053 414.9 + + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.42393 0.00235 + 2 Stretch hc 3 1 1.38038 0.01468 + 3 Bend ah 3 1 2 78.44282 -0.00207 + 4 Stretch fc 4 2 1.86172 0.01310 + 5 Bend af 4 2 1 90.52908 -0.00520 + 6 Torsion 4 2 1 3 -0.00024 0.00000 + 7+Stretch hc1 5 1 1.07344 -0.00027 + 8+Bend a1 5 1 2 118.92120 0.00143 + 9+Torsion xd1 5 1 2 4 102.60809 -0.00558 + 10+Stretch hc1 6 1 1.07344 -0.00027 + 11+Bend a1 6 1 2 118.92120 0.00143 + 12+Torsion -xd1 6 1 2 4 -102.60809 0.00558 + 13+Stretch hc2 7 2 1.06899 0.00011 + 14+Bend a2 7 2 1 120.79678 -0.00086 + 15+Torsion xd2 7 2 1 4 96.45937 -0.00295 + 16+Stretch hc2 8 2 1.06899 0.00011 + 17+Bend a2 8 2 1 120.79678 -0.00086 + 18+Torsion -xd2 8 2 1 4 -96.45937 0.00295 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.9D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.42393 0.15154 + 2 Stretch hc 3 1 1.38038 -0.42500 + 3 Bend ah 3 1 2 78.44282 0.64217 + 4 Stretch fc 4 2 1.86172 -0.33149 + 5 Bend af 4 2 1 90.52908 0.41507 + 6 Torsion 4 2 1 3 -0.00024 -0.00001 + 7+Stretch hc1 5 1 1.07344 0.00082 + 8+Bend a1 5 1 2 118.92120 -0.09994 + 9+Torsion xd1 5 1 2 4 102.60809 0.07829 + 10+Stretch hc1 6 1 1.07344 0.00082 + 11+Bend a1 6 1 2 118.92120 -0.09994 + 12+Torsion -xd1 6 1 2 4 -102.60809 -0.07829 + 13+Stretch hc2 7 2 1.06899 -0.00124 + 14+Bend a2 7 2 1 120.79678 -0.07090 + 15+Torsion xd2 7 2 1 4 96.45937 0.17258 + 16+Stretch hc2 8 2 1.06899 -0.00124 + 17+Bend a2 8 2 1 120.79678 -0.07090 + 18+Torsion -xd2 8 2 1 4 -96.45937 -0.17258 + + Restricting large step in mode 2 eval= 1.6D-02 step= 2.7D-01 new= 1.0D-01 + Restricting large step in mode 3 eval= 2.6D-02 step= 1.2D-01 new= 1.0D-01 + Search mode= 1 eval=-1.6D-01 grad=-1.6D-02 step=-9.7D-02 + Restricting overall step due to large component. alpha= 0.75 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.67614927 0.00000263 -1.08348733 + 2 c 6.0000 -0.70299349 0.00000104 0.32868437 + 3 h 1.0000 0.67293586 -0.00001545 -0.70483157 + 4 f 9.0000 1.15396876 0.00000655 0.37883708 + 5 h 1.0000 -0.89646166 -0.91127126 -1.60678200 + 6 h 1.0000 -0.89646713 0.91127633 -1.60678005 + 7 h 1.0000 -0.82208328 0.90490159 0.88515473 + 8 h 1.0000 -0.82207785 -0.90490143 0.88515279 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.6999252098 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.2345424158 0.0001336985 -6.1744342859 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 415.1s + + + Starting SCF solution at 415.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984074537779 + One-electron energy = -395.790613640129 + Two-electron energy = 142.106613892531 + Nuclear repulsion energy = 76.699925209819 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.277737 0.000005 -2.047494 0.000086 0.000001 -0.008013 + 2 c -1.328465 0.000002 0.621123 0.006005 0.000000 0.006662 + 3 h 1.271664 -0.000029 -1.331939 -0.007264 -0.000002 0.003698 + 4 f 2.180685 0.000012 0.715898 -0.002588 0.000001 -0.001462 + 5 h -1.694067 -1.722053 -3.036378 0.001384 0.000495 -0.001305 + 6 h -1.694077 1.722063 -3.036374 0.001382 -0.000495 -0.001305 + 7 h -1.553512 1.710016 1.672700 0.000498 -0.000675 0.000862 + 8 h -1.553502 -1.710016 1.672696 0.000498 0.000675 0.000862 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -176.98407454 7.1D-05 0.00774 0.00305 0.03188 0.12946 420.3 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.41243 0.00684 + 2 Stretch hc 3 1 1.40122 -0.00599 + 3 Bend ah 3 1 2 75.41086 -0.00774 + 4 Stretch fc 4 2 1.85764 -0.00263 + 5 Bend af 4 2 1 90.45805 -0.00258 + 6 Torsion 4 2 1 3 0.00092 0.00000 + 7+Stretch hc1 5 1 1.07368 -0.00007 + 8+Bend a1 5 1 2 118.90731 0.00167 + 9+Torsion xd1 5 1 2 4 104.17832 -0.00112 + 10+Stretch hc1 6 1 1.07368 -0.00007 + 11+Bend a1 6 1 2 118.90731 0.00167 + 12+Torsion -xd1 6 1 2 4 -104.17832 0.00112 + 13+Stretch hc2 7 2 1.06897 -0.00018 + 14+Bend a2 7 2 1 121.50625 0.00119 + 15+Torsion xd2 7 2 1 4 96.83661 -0.00039 + 16+Stretch hc2 8 2 1.06897 -0.00018 + 17+Bend a2 8 2 1 121.50625 0.00119 + 18+Torsion -xd2 8 2 1 4 -96.83661 0.00039 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.41243 0.00684 + 2 Stretch hc 3 1 1.40122 -0.00599 + 3 Bend ah 3 1 2 75.41086 -0.00774 + 4 Stretch fc 4 2 1.85764 -0.00263 + 5 Bend af 4 2 1 90.45805 -0.00258 + 6 Torsion 4 2 1 3 0.00092 0.00000 + 7+Stretch hc1 5 1 1.07368 -0.00007 + 8+Bend a1 5 1 2 118.90731 0.00167 + 9+Torsion xd1 5 1 2 4 104.17832 -0.00112 + 10+Stretch hc1 6 1 1.07368 -0.00007 + 11+Bend a1 6 1 2 118.90731 0.00167 + 12+Torsion -xd1 6 1 2 4 -104.17832 0.00112 + 13+Stretch hc2 7 2 1.06897 -0.00018 + 14+Bend a2 7 2 1 121.50625 0.00119 + 15+Torsion xd2 7 2 1 4 96.83661 -0.00039 + 16+Stretch hc2 8 2 1.06897 -0.00018 + 17+Bend a2 8 2 1 121.50625 0.00119 + 18+Torsion -xd2 8 2 1 4 -96.83661 0.00039 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.9D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.41243 0.19128 + 2 Stretch hc 3 1 1.40122 -0.52347 + 3 Bend ah 3 1 2 75.41086 0.60708 + 4 Stretch fc 4 2 1.85764 -0.33910 + 5 Bend af 4 2 1 90.45805 0.37795 + 6 Torsion 4 2 1 3 0.00092 0.00002 + 7+Stretch hc1 5 1 1.07368 0.00061 + 8+Bend a1 5 1 2 118.90731 -0.07951 + 9+Torsion xd1 5 1 2 4 104.17832 0.02422 + 10+Stretch hc1 6 1 1.07368 0.00061 + 11+Bend a1 6 1 2 118.90731 -0.07951 + 12+Torsion -xd1 6 1 2 4 -104.17832 -0.02422 + 13+Stretch hc2 7 2 1.06897 -0.00260 + 14+Bend a2 7 2 1 121.50625 -0.06641 + 15+Torsion xd2 7 2 1 4 96.83661 0.14206 + 16+Stretch hc2 8 2 1.06897 -0.00260 + 17+Bend a2 8 2 1 121.50625 -0.06641 + 18+Torsion -xd2 8 2 1 4 -96.83661 -0.14206 + + Restricting large step in mode 2 eval= 5.9D-03 step= 4.9D-01 new= 1.0D-01 + Search mode= 1 eval=-1.9D-01 grad=-9.3D-04 step=-4.9D-03 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66827135 -0.00000240 -1.08189762 + 2 c 6.0000 -0.70220053 -0.00000101 0.32118965 + 3 h 1.0000 0.71101558 0.00001437 -0.70629565 + 4 f 9.0000 1.15042004 -0.00000635 0.39028378 + 5 h 1.0000 -0.91523587 -0.90723611 -1.60054715 + 6 h 1.0000 -0.91523057 0.90723179 -1.60054883 + 7 h 1.0000 -0.82491004 0.90512021 0.87688108 + 8 h 1.0000 -0.82491532 -0.90512049 0.87688275 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.7861257515 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.2062634446 -0.0001283155 -6.0571795235 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 420.5s + + + Starting SCF solution at 420.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984569662778 + One-electron energy = -395.957839265373 + Two-electron energy = 142.187143851056 + Nuclear repulsion energy = 76.786125751539 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.262850 -0.000005 -2.044490 0.004284 -0.000001 -0.001561 + 2 c -1.326967 -0.000002 0.606960 0.006108 0.000000 0.001279 + 3 h 1.343625 0.000027 -1.334705 -0.005180 0.000002 -0.002781 + 4 f 2.173979 -0.000012 0.737529 -0.004669 -0.000001 0.003364 + 5 h -1.729545 -1.714428 -3.024596 -0.000752 0.001153 -0.000686 + 6 h -1.729535 1.714419 -3.024599 -0.000750 -0.001154 -0.000686 + 7 h -1.558854 1.710429 1.657065 0.000480 -0.000510 0.000535 + 8 h -1.558864 -1.710430 1.657068 0.000480 0.000510 0.000535 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -176.98456966 -5.0D-04 0.00655 0.00277 0.01996 0.07193 425.7 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40350 0.00565 + 2 Stretch hc 3 1 1.42951 -0.00573 + 3 Bend ah 3 1 2 76.15206 0.00189 + 4 Stretch fc 4 2 1.85391 -0.00454 + 5 Bend af 4 2 1 90.75063 0.00655 + 6 Torsion 4 2 1 3 -0.00084 0.00000 + 7+Stretch hc1 5 1 1.07381 -0.00047 + 8+Bend a1 5 1 2 118.50923 0.00109 + 9+Torsion xd1 5 1 2 4 105.95814 0.00100 + 10+Stretch hc1 6 1 1.07381 -0.00047 + 11+Bend a1 6 1 2 118.50923 0.00109 + 12+Torsion -xd1 6 1 2 4 -105.95814 -0.00100 + 13+Stretch hc2 7 2 1.06916 -0.00021 + 14+Bend a2 7 2 1 121.49144 0.00079 + 15+Torsion xd2 7 2 1 4 96.88197 -0.00039 + 16+Stretch hc2 8 2 1.06916 -0.00021 + 17+Bend a2 8 2 1 121.49144 0.00079 + 18+Torsion -xd2 8 2 1 4 -96.88197 0.00039 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40350 0.00565 + 2 Stretch hc 3 1 1.42951 -0.00573 + 3 Bend ah 3 1 2 76.15206 0.00189 + 4 Stretch fc 4 2 1.85391 -0.00454 + 5 Bend af 4 2 1 90.75063 0.00655 + 6 Torsion 4 2 1 3 -0.00084 0.00000 + 7+Stretch hc1 5 1 1.07381 -0.00047 + 8+Bend a1 5 1 2 118.50923 0.00109 + 9+Torsion xd1 5 1 2 4 105.95814 0.00100 + 10+Stretch hc1 6 1 1.07381 -0.00047 + 11+Bend a1 6 1 2 118.50923 0.00109 + 12+Torsion -xd1 6 1 2 4 -105.95814 -0.00100 + 13+Stretch hc2 7 2 1.06916 -0.00021 + 14+Bend a2 7 2 1 121.49144 0.00079 + 15+Torsion xd2 7 2 1 4 96.88197 -0.00039 + 16+Stretch hc2 8 2 1.06916 -0.00021 + 17+Bend a2 8 2 1 121.49144 0.00079 + 18+Torsion -xd2 8 2 1 4 -96.88197 0.00039 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap=-9.5D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40350 -0.21988 + 2 Stretch hc 3 1 1.42951 0.62939 + 3 Bend ah 3 1 2 76.15206 -0.50580 + 4 Stretch fc 4 2 1.85391 0.29339 + 5 Bend af 4 2 1 90.75063 -0.37191 + 6 Torsion 4 2 1 3 -0.00084 -0.00014 + 7+Stretch hc1 5 1 1.07381 0.00252 + 8+Bend a1 5 1 2 118.50923 0.02544 + 9+Torsion xd1 5 1 2 4 105.95814 0.14586 + 10+Stretch hc1 6 1 1.07381 0.00252 + 11+Bend a1 6 1 2 118.50923 0.02544 + 12+Torsion -xd1 6 1 2 4 -105.95814 -0.14586 + 13+Stretch hc2 7 2 1.06916 0.00356 + 14+Bend a2 7 2 1 121.49144 0.05566 + 15+Torsion xd2 7 2 1 4 96.88197 -0.11229 + 16+Stretch hc2 8 2 1.06916 0.00356 + 17+Bend a2 8 2 1 121.49144 0.05566 + 18+Torsion -xd2 8 2 1 4 -96.88197 0.11229 + + Search mode= 1 eval=-2.2D-01 grad=-9.1D-03 step=-4.1D-02 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66178562 0.00000855 -1.07710540 + 2 c 6.0000 -0.69658820 0.00000342 0.32748829 + 3 h 1.0000 0.71671673 -0.00004946 -0.73029984 + 4 f 9.0000 1.14792955 0.00002159 0.37484268 + 5 h 1.0000 -0.90617305 -0.91435894 -1.58599185 + 6 h 1.0000 -0.90619123 0.91437464 -1.58598562 + 7 h 1.0000 -0.84162713 0.90598654 0.87650296 + 8 h 1.0000 -0.84160911 -0.90598633 0.87649679 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.9262329587 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1296040438 0.0004394655 -6.1858215997 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 425.8s + + + Starting SCF solution at 425.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984417248716 + One-electron energy = -396.239133130498 + Two-electron energy = 142.328482923077 + Nuclear repulsion energy = 76.926232958704 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.250593 0.000016 -2.035434 0.000882 0.000005 0.001060 + 2 c -1.316361 0.000006 0.618863 0.003546 -0.000001 0.000839 + 3 h 1.354398 -0.000093 -1.380067 0.000457 -0.000007 -0.000089 + 4 f 2.169272 0.000041 0.708350 -0.003473 0.000003 -0.002678 + 5 h -1.712419 -1.727888 -2.997090 0.000527 -0.000703 0.000702 + 6 h -1.712453 1.727918 -2.997078 0.000522 0.000703 0.000702 + 7 h -1.590445 1.712066 1.656350 -0.001230 -0.000344 -0.000268 + 8 h -1.590411 -1.712066 1.656339 -0.001230 0.000344 -0.000268 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -176.98441725 1.5D-04 0.00477 0.00161 0.01827 0.04540 431.1 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40502 -0.00232 + 2 Stretch hc 3 1 1.42146 0.00042 + 3 Bend ah 3 1 2 77.29788 0.00028 + 4 Stretch fc 4 2 1.84513 -0.00354 + 5 Bend af 4 2 1 90.05127 -0.00477 + 6 Torsion 4 2 1 3 0.00291 0.00001 + 7+Stretch hc1 5 1 1.07460 0.00015 + 8+Bend a1 5 1 2 117.89020 -0.00092 + 9+Torsion xd1 5 1 2 4 105.69476 -0.00068 + 10+Stretch hc1 6 1 1.07460 0.00015 + 11+Bend a1 6 1 2 117.89020 -0.00092 + 12+Torsion -xd1 6 1 2 4 -105.69476 0.00067 + 13+Stretch hc2 7 2 1.06923 -0.00026 + 14+Bend a2 7 2 1 121.10883 -0.00013 + 15+Torsion xd2 7 2 1 4 98.25152 0.00117 + 16+Stretch hc2 8 2 1.06923 -0.00026 + 17+Bend a2 8 2 1 121.10883 -0.00013 + 18+Torsion -xd2 8 2 1 4 -98.25152 -0.00117 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40502 -0.00232 + 2 Stretch hc 3 1 1.42146 0.00042 + 3 Bend ah 3 1 2 77.29788 0.00028 + 4 Stretch fc 4 2 1.84513 -0.00354 + 5 Bend af 4 2 1 90.05127 -0.00477 + 6 Torsion 4 2 1 3 0.00291 0.00001 + 7+Stretch hc1 5 1 1.07460 0.00015 + 8+Bend a1 5 1 2 117.89020 -0.00092 + 9+Torsion xd1 5 1 2 4 105.69476 -0.00068 + 10+Stretch hc1 6 1 1.07460 0.00015 + 11+Bend a1 6 1 2 117.89020 -0.00092 + 12+Torsion -xd1 6 1 2 4 -105.69476 0.00068 + 13+Stretch hc2 7 2 1.06923 -0.00026 + 14+Bend a2 7 2 1 121.10883 -0.00013 + 15+Torsion xd2 7 2 1 4 98.25152 0.00117 + 16+Stretch hc2 8 2 1.06923 -0.00026 + 17+Bend a2 8 2 1 121.10883 -0.00013 + 18+Torsion -xd2 8 2 1 4 -98.25152 -0.00117 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40502 -0.23390 + 2 Stretch hc 3 1 1.42146 0.62357 + 3 Bend ah 3 1 2 77.29788 -0.50230 + 4 Stretch fc 4 2 1.84513 0.24996 + 5 Bend af 4 2 1 90.05127 -0.39636 + 6 Torsion 4 2 1 3 0.00291 -0.00010 + 7+Stretch hc1 5 1 1.07460 0.00289 + 8+Bend a1 5 1 2 117.89020 0.03010 + 9+Torsion xd1 5 1 2 4 105.69476 0.13262 + 10+Stretch hc1 6 1 1.07460 0.00289 + 11+Bend a1 6 1 2 117.89020 0.03010 + 12+Torsion -xd1 6 1 2 4 -105.69476 -0.13262 + 13+Stretch hc2 7 2 1.06923 0.00106 + 14+Bend a2 7 2 1 121.10883 0.06307 + 15+Torsion xd2 7 2 1 4 98.25152 -0.14070 + 16+Stretch hc2 8 2 1.06923 0.00106 + 17+Bend a2 8 2 1 121.10883 0.06307 + 18+Torsion -xd2 8 2 1 4 -98.25152 0.14070 + + Search mode= 1 eval=-2.4D-01 grad= 1.1D-03 step= 4.5D-03 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66578456 -0.00000514 -1.07987454 + 2 c 6.0000 -0.69748394 -0.00000203 0.32574953 + 3 h 1.0000 0.70800585 0.00002975 -0.72621949 + 4 f 9.0000 1.15849980 -0.00001293 0.39048568 + 5 h 1.0000 -0.91038072 -0.91157291 -1.59308586 + 6 h 1.0000 -0.91036989 0.91156340 -1.59308965 + 7 h 1.0000 -0.83590191 0.90657141 0.87598929 + 8 h 1.0000 -0.83591268 -0.90657154 0.87599306 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.6178570926 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0160531339 -0.0002632839 -5.9919272165 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 431.3s + + + Starting SCF solution at 431.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984485997221 + One-electron energy = -395.655900520072 + Two-electron energy = 142.053557430267 + Nuclear repulsion energy = 76.617857092584 + + Time for solution = 1.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.258150 -0.000010 -2.040667 -0.002801 -0.000003 -0.000942 + 2 c -1.318054 -0.000004 0.615577 0.002080 0.000001 -0.000126 + 3 h 1.337937 0.000056 -1.372356 0.000048 0.000005 -0.000873 + 4 f 2.189247 -0.000024 0.737911 0.001934 -0.000002 0.002071 + 5 h -1.720370 -1.722623 -3.010496 0.000142 -0.000022 -0.000073 + 6 h -1.720350 1.722605 -3.010503 0.000144 0.000021 -0.000074 + 7 h -1.579626 1.713172 1.655380 -0.000773 -0.000029 0.000009 + 8 h -1.579646 -1.713172 1.655387 -0.000773 0.000029 0.000008 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -176.98448600 -6.9D-05 0.00372 0.00116 0.01015 0.02942 436.4 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40598 0.00191 + 2 Stretch hc 3 1 1.41858 -0.00017 + 3 Bend ah 3 1 2 76.85569 0.00122 + 4 Stretch fc 4 2 1.85711 0.00200 + 5 Bend af 4 2 1 90.70574 0.00372 + 6 Torsion 4 2 1 3 -0.00176 -0.00001 + 7+Stretch hc1 5 1 1.07432 0.00002 + 8+Bend a1 5 1 2 118.19372 0.00008 + 9+Torsion xd1 5 1 2 4 105.69238 -0.00013 + 10+Stretch hc1 6 1 1.07432 0.00002 + 11+Bend a1 6 1 2 118.19372 0.00008 + 12+Torsion -xd1 6 1 2 4 -105.69238 0.00014 + 13+Stretch hc2 7 2 1.06949 0.00008 + 14+Bend a2 7 2 1 121.14993 -0.00002 + 15+Torsion xd2 7 2 1 4 97.91148 0.00070 + 16+Stretch hc2 8 2 1.06949 0.00008 + 17+Bend a2 8 2 1 121.14993 -0.00002 + 18+Torsion -xd2 8 2 1 4 -97.91148 -0.00070 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40598 0.00191 + 2 Stretch hc 3 1 1.41858 -0.00017 + 3 Bend ah 3 1 2 76.85569 0.00122 + 4 Stretch fc 4 2 1.85711 0.00200 + 5 Bend af 4 2 1 90.70574 0.00372 + 6 Torsion 4 2 1 3 -0.00176 -0.00001 + 7+Stretch hc1 5 1 1.07432 0.00002 + 8+Bend a1 5 1 2 118.19372 0.00008 + 9+Torsion xd1 5 1 2 4 105.69238 -0.00013 + 10+Stretch hc1 6 1 1.07432 0.00002 + 11+Bend a1 6 1 2 118.19372 0.00008 + 12+Torsion -xd1 6 1 2 4 -105.69238 0.00013 + 13+Stretch hc2 7 2 1.06949 0.00008 + 14+Bend a2 7 2 1 121.14993 -0.00002 + 15+Torsion xd2 7 2 1 4 97.91148 0.00070 + 16+Stretch hc2 8 2 1.06949 0.00008 + 17+Bend a2 8 2 1 121.14993 -0.00002 + 18+Torsion -xd2 8 2 1 4 -97.91148 -0.00070 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.9D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40598 -0.23977 + 2 Stretch hc 3 1 1.41858 0.55898 + 3 Bend ah 3 1 2 76.85569 -0.54709 + 4 Stretch fc 4 2 1.85711 0.29836 + 5 Bend af 4 2 1 90.70574 -0.34192 + 6 Torsion 4 2 1 3 -0.00176 -0.00078 + 7+Stretch hc1 5 1 1.07432 0.00070 + 8+Bend a1 5 1 2 118.19372 0.07404 + 9+Torsion xd1 5 1 2 4 105.69238 0.11256 + 10+Stretch hc1 6 1 1.07432 0.00070 + 11+Bend a1 6 1 2 118.19372 0.07404 + 12+Torsion -xd1 6 1 2 4 -105.69238 -0.11256 + 13+Stretch hc2 7 2 1.06949 0.00075 + 14+Bend a2 7 2 1 121.14993 0.06511 + 15+Torsion xd2 7 2 1 4 97.91148 -0.20005 + 16+Stretch hc2 8 2 1.06949 0.00075 + 17+Bend a2 8 2 1 121.14993 0.06511 + 18+Torsion -xd2 8 2 1 4 -97.91148 0.20005 + + Restricting large step in mode 2 eval= 1.2D-03 step=-4.3D-01 new=-1.0D-01 + Search mode= 1 eval=-2.6D-01 grad=-2.2D-03 step=-8.3D-03 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66638835 -0.00001311 -1.07712367 + 2 c 6.0000 -0.70919122 -0.00000500 0.32851570 + 3 h 1.0000 0.68762421 0.00007662 -0.73279120 + 4 f 9.0000 1.14188495 -0.00003332 0.38925092 + 5 h 1.0000 -0.89832100 -0.91105077 -1.59644870 + 6 h 1.0000 -0.89829281 0.91102622 -1.59645836 + 7 h 1.0000 -0.82330787 0.90830663 0.88049685 + 8 h 1.0000 -0.82333597 -0.90830726 0.88050648 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.8205779572 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.3835558034 -0.0006749748 -5.9584656856 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 436.6s + + + Starting SCF solution at 436.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984430062017 + One-electron energy = -396.078476827745 + Two-electron energy = 142.273468808555 + Nuclear repulsion energy = 76.820577957173 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.259291 -0.000025 -2.035469 -0.003581 -0.000008 0.002890 + 2 c -1.340177 -0.000009 0.620805 -0.006170 0.000002 -0.002030 + 3 h 1.299421 0.000145 -1.384775 0.002052 0.000011 0.002292 + 4 f 2.157850 -0.000063 0.735578 -0.000352 -0.000005 -0.002138 + 5 h -1.697581 -1.721636 -3.016851 0.001556 0.000200 -0.000446 + 6 h -1.697527 1.721590 -3.016869 0.001564 -0.000200 -0.000446 + 7 h -1.555826 1.716451 1.663898 0.002465 0.000063 -0.000061 + 8 h -1.555879 -1.716452 1.663916 0.002466 -0.000063 -0.000061 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -176.98443006 5.6D-05 0.00424 0.00184 0.01527 0.03848 441.9 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40629 -0.00424 + 2 Stretch hc 3 1 1.39711 0.00255 + 3 Bend ah 3 1 2 77.47600 -0.00240 + 4 Stretch fc 4 2 1.85207 -0.00042 + 5 Bend af 4 2 1 90.13508 -0.00394 + 6 Torsion 4 2 1 3 -0.00457 -0.00002 + 7+Stretch hc1 5 1 1.07400 -0.00029 + 8+Bend a1 5 1 2 118.47334 0.00077 + 9+Torsion xd1 5 1 2 4 105.20551 -0.00136 + 10+Stretch hc1 6 1 1.07400 -0.00029 + 11+Bend a1 6 1 2 118.47334 0.00077 + 12+Torsion -xd1 6 1 2 4 -105.20551 0.00136 + 13+Stretch hc2 7 2 1.06899 -0.00024 + 14+Bend a2 7 2 1 121.29023 -0.00001 + 15+Torsion xd2 7 2 1 4 96.11292 -0.00224 + 16+Stretch hc2 8 2 1.06899 -0.00024 + 17+Bend a2 8 2 1 121.29023 -0.00001 + 18+Torsion -xd2 8 2 1 4 -96.11292 0.00224 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40629 -0.00424 + 2 Stretch hc 3 1 1.39711 0.00255 + 3 Bend ah 3 1 2 77.47600 -0.00240 + 4 Stretch fc 4 2 1.85207 -0.00042 + 5 Bend af 4 2 1 90.13508 -0.00394 + 6 Torsion 4 2 1 3 -0.00457 -0.00002 + 7+Stretch hc1 5 1 1.07400 -0.00029 + 8+Bend a1 5 1 2 118.47334 0.00077 + 9+Torsion xd1 5 1 2 4 105.20551 -0.00136 + 10+Stretch hc1 6 1 1.07400 -0.00029 + 11+Bend a1 6 1 2 118.47334 0.00077 + 12+Torsion -xd1 6 1 2 4 -105.20551 0.00136 + 13+Stretch hc2 7 2 1.06899 -0.00024 + 14+Bend a2 7 2 1 121.29023 -0.00001 + 15+Torsion xd2 7 2 1 4 96.11292 -0.00224 + 16+Stretch hc2 8 2 1.06899 -0.00024 + 17+Bend a2 8 2 1 121.29023 -0.00001 + 18+Torsion -xd2 8 2 1 4 -96.11292 0.00224 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.8D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40629 -0.24537 + 2 Stretch hc 3 1 1.39711 0.61494 + 3 Bend ah 3 1 2 77.47600 -0.56655 + 4 Stretch fc 4 2 1.85207 0.28920 + 5 Bend af 4 2 1 90.13508 -0.31128 + 6 Torsion 4 2 1 3 -0.00457 -0.00066 + 7+Stretch hc1 5 1 1.07400 0.00053 + 8+Bend a1 5 1 2 118.47334 0.05721 + 9+Torsion xd1 5 1 2 4 105.20551 0.12700 + 10+Stretch hc1 6 1 1.07400 0.00053 + 11+Bend a1 6 1 2 118.47334 0.05721 + 12+Torsion -xd1 6 1 2 4 -105.20551 -0.12700 + 13+Stretch hc2 7 2 1.06899 0.00138 + 14+Bend a2 7 2 1 121.29023 0.05159 + 15+Torsion xd2 7 2 1 4 96.11292 -0.08941 + 16+Stretch hc2 8 2 1.06899 0.00138 + 17+Bend a2 8 2 1 121.29023 0.05159 + 18+Torsion -xd2 8 2 1 4 -96.11292 0.08941 + + Search mode= 1 eval=-2.8D-01 grad= 5.2D-03 step= 1.8D-02 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66315085 0.00001207 -1.07901012 + 2 c 6.0000 -0.70183657 0.00000475 0.32675761 + 3 h 1.0000 0.70436842 -0.00006960 -0.72888503 + 4 f 9.0000 1.15268402 0.00002980 0.38685272 + 5 h 1.0000 -0.90694531 -0.91154683 -1.59278132 + 6 h 1.0000 -0.90697022 0.91156926 -1.59277252 + 7 h 1.0000 -0.83375117 0.90689507 0.87789771 + 8 h 1.0000 -0.83372638 -0.90689451 0.87788895 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.7115497308 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1202163706 0.0006093107 -6.0291569884 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 442.0s + + + Starting SCF solution at 442.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984522902742 + One-electron energy = -395.845662360508 + Two-electron energy = 142.149589726961 + Nuclear repulsion energy = 76.711549730805 + + Time for solution = 1.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.253173 0.000023 -2.039033 -0.001461 0.000007 0.000343 + 2 c -1.326279 0.000009 0.617482 -0.000639 -0.000002 -0.000444 + 3 h 1.331063 -0.000132 -1.377393 0.000649 -0.000010 0.000151 + 4 f 2.178257 0.000056 0.731046 0.000436 0.000005 -0.000114 + 5 h -1.713878 -1.722574 -3.009920 0.000397 -0.000073 -0.000042 + 6 h -1.713925 1.722616 -3.009904 0.000390 0.000074 -0.000042 + 7 h -1.575561 1.713783 1.658986 0.000114 -0.000032 0.000074 + 8 h -1.575514 -1.713782 1.658970 0.000114 0.000032 0.000074 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -176.98452290 -9.3D-05 0.00067 0.00026 0.01157 0.03165 447.3 + ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40630 -0.00041 + 2 Stretch hc 3 1 1.41163 0.00067 + 3 Bend ah 3 1 2 77.21543 0.00002 + 4 Stretch fc 4 2 1.85549 0.00043 + 5 Bend af 4 2 1 90.27966 -0.00024 + 6 Torsion 4 2 1 3 0.00411 0.00001 + 7+Stretch hc1 5 1 1.07440 -0.00001 + 8+Bend a1 5 1 2 118.14899 0.00007 + 9+Torsion xd1 5 1 2 4 105.79435 -0.00038 + 10+Stretch hc1 6 1 1.07440 -0.00001 + 11+Bend a1 6 1 2 118.14899 0.00007 + 12+Torsion -xd1 6 1 2 4 -105.79435 0.00037 + 13+Stretch hc2 7 2 1.06940 0.00000 + 14+Bend a2 7 2 1 121.23633 0.00009 + 15+Torsion xd2 7 2 1 4 97.33203 -0.00010 + 16+Stretch hc2 8 2 1.06940 0.00000 + 17+Bend a2 8 2 1 121.23633 0.00009 + 18+Torsion -xd2 8 2 1 4 -97.33203 0.00010 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40630 -0.00041 + 2 Stretch hc 3 1 1.41163 0.00067 + 3 Bend ah 3 1 2 77.21543 0.00002 + 4 Stretch fc 4 2 1.85549 0.00043 + 5 Bend af 4 2 1 90.27966 -0.00024 + 6 Torsion 4 2 1 3 0.00411 0.00001 + 7+Stretch hc1 5 1 1.07440 -0.00001 + 8+Bend a1 5 1 2 118.14899 0.00007 + 9+Torsion xd1 5 1 2 4 105.79435 -0.00038 + 10+Stretch hc1 6 1 1.07440 -0.00001 + 11+Bend a1 6 1 2 118.14899 0.00007 + 12+Torsion -xd1 6 1 2 4 -105.79435 0.00038 + 13+Stretch hc2 7 2 1.06940 0.00000 + 14+Bend a2 7 2 1 121.23633 0.00009 + 15+Torsion xd2 7 2 1 4 97.33203 -0.00010 + 16+Stretch hc2 8 2 1.06940 0.00000 + 17+Bend a2 8 2 1 121.23633 0.00009 + 18+Torsion -xd2 8 2 1 4 -97.33203 0.00010 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40630 -0.24481 + 2 Stretch hc 3 1 1.41163 0.60660 + 3 Bend ah 3 1 2 77.21543 -0.56905 + 4 Stretch fc 4 2 1.85549 0.28894 + 5 Bend af 4 2 1 90.27966 -0.31372 + 6 Torsion 4 2 1 3 0.00411 -0.00093 + 7+Stretch hc1 5 1 1.07440 0.00045 + 8+Bend a1 5 1 2 118.14899 0.06114 + 9+Torsion xd1 5 1 2 4 105.79435 0.12468 + 10+Stretch hc1 6 1 1.07440 0.00045 + 11+Bend a1 6 1 2 118.14899 0.06114 + 12+Torsion -xd1 6 1 2 4 -105.79435 -0.12468 + 13+Stretch hc2 7 2 1.06940 0.00122 + 14+Bend a2 7 2 1 121.23633 0.05215 + 15+Torsion xd2 7 2 1 4 97.33203 -0.10577 + 16+Stretch hc2 8 2 1.06940 0.00122 + 17+Bend a2 8 2 1 121.23633 0.05215 + 18+Torsion -xd2 8 2 1 4 -97.33203 0.10577 + + Search mode= 1 eval=-2.8D-01 grad= 6.4D-04 step= 2.3D-03 + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66227865 -0.00003312 -1.07913686 + 2 c 6.0000 -0.70152347 -0.00001294 0.32654900 + 3 h 1.0000 0.70548295 0.00019166 -0.72747263 + 4 f 9.0000 1.15304132 -0.00008363 0.38690510 + 5 h 1.0000 -0.90820941 -0.91137206 -1.59234333 + 6 h 1.0000 -0.90813915 0.91131114 -1.59236753 + 7 h 1.0000 -0.83381584 0.90729728 0.87689509 + 8 h 1.0000 -0.83388579 -0.90729834 0.87691919 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.7173902920 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1036152693 -0.0016994364 -6.0315338274 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 447.5s + + + Starting SCF solution at 447.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984524806056 + One-electron energy = -395.854773978699 + Two-electron energy = 142.152858880673 + Nuclear repulsion energy = 76.717390291970 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.251525 -0.000063 -2.039273 -0.000808 -0.000018 0.000271 + 2 c -1.325687 -0.000024 0.617088 -0.000323 0.000005 -0.000212 + 3 h 1.333169 0.000362 -1.374724 0.000367 0.000028 0.000174 + 4 f 2.178932 -0.000158 0.731145 0.000234 -0.000012 -0.000126 + 5 h -1.716267 -1.722243 -3.009093 0.000198 -0.000050 0.000004 + 6 h -1.716134 1.722128 -3.009138 0.000215 0.000048 0.000002 + 7 h -1.575683 1.714543 1.657091 0.000058 0.000046 -0.000057 + 8 h -1.575816 -1.714545 1.657137 0.000059 -0.000046 -0.000057 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -176.98452481 -1.9D-06 0.00045 0.00018 0.00122 0.00267 452.4 + ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40623 -0.00045 + 2 Stretch hc 3 1 1.41225 0.00040 + 3 Bend ah 3 1 2 77.18023 -0.00011 + 4 Stretch fc 4 2 1.85555 0.00023 + 5 Bend af 4 2 1 90.26481 -0.00025 + 6 Torsion 4 2 1 3 -0.01135 -0.00004 + 7+Stretch hc1 5 1 1.07443 0.00000 + 8+Bend a1 5 1 2 118.10524 0.00000 + 9+Torsion xd1 5 1 2 4 105.93024 -0.00019 + 10+Stretch hc1 6 1 1.07443 -0.00001 + 11+Bend a1 6 1 2 118.10524 0.00001 + 12+Torsion -xd1 6 1 2 4 -105.93024 0.00021 + 13+Stretch hc2 7 2 1.06939 0.00000 + 14+Bend a2 7 2 1 121.19149 -0.00007 + 15+Torsion xd2 7 2 1 4 97.34280 -0.00006 + 16+Stretch hc2 8 2 1.06939 0.00000 + 17+Bend a2 8 2 1 121.19149 -0.00007 + 18+Torsion -xd2 8 2 1 4 -97.34280 0.00006 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40623 -0.00045 + 2 Stretch hc 3 1 1.41225 0.00040 + 3 Bend ah 3 1 2 77.18023 -0.00011 + 4 Stretch fc 4 2 1.85555 0.00023 + 5 Bend af 4 2 1 90.26481 -0.00025 + 6 Torsion 4 2 1 3 -0.01135 -0.00004 + 7+Stretch hc1 5 1 1.07443 -0.00001 + 8+Bend a1 5 1 2 118.10524 0.00001 + 9+Torsion xd1 5 1 2 4 105.93024 -0.00020 + 10+Stretch hc1 6 1 1.07443 -0.00001 + 11+Bend a1 6 1 2 118.10524 0.00001 + 12+Torsion -xd1 6 1 2 4 -105.93024 0.00020 + 13+Stretch hc2 7 2 1.06939 0.00000 + 14+Bend a2 7 2 1 121.19149 -0.00007 + 15+Torsion xd2 7 2 1 4 97.34280 -0.00006 + 16+Stretch hc2 8 2 1.06939 0.00000 + 17+Bend a2 8 2 1 121.19149 -0.00007 + 18+Torsion -xd2 8 2 1 4 -97.34280 0.00006 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 9.8D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40623 -0.23903 + 2 Stretch hc 3 1 1.41225 0.57979 + 3 Bend ah 3 1 2 77.18023 -0.58733 + 4 Stretch fc 4 2 1.85555 0.28894 + 5 Bend af 4 2 1 90.26481 -0.30513 + 6 Torsion 4 2 1 3 -0.01135 0.02086 + 7+Stretch hc1 5 1 1.07443 -0.00107 + 8+Bend a1 5 1 2 118.10524 0.11966 + 9+Torsion xd1 5 1 2 4 105.93024 -0.00233 + 10+Stretch hc1 6 1 1.07443 -0.00107 + 11+Bend a1 6 1 2 118.10524 0.11966 + 12+Torsion -xd1 6 1 2 4 -105.93024 0.00233 + 13+Stretch hc2 7 2 1.06939 0.00188 + 14+Bend a2 7 2 1 121.19149 0.11121 + 15+Torsion xd2 7 2 1 4 97.34280 -0.12517 + 16+Stretch hc2 8 2 1.06939 0.00188 + 17+Bend a2 8 2 1 121.19149 0.11121 + 18+Torsion -xd2 8 2 1 4 -97.34280 0.12517 + + Search mode= 1 eval=-2.5D-01 grad= 5.4D-04 step= 2.2D-03 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66083990 0.00018291 -1.07973162 + 2 c 6.0000 -0.70186149 0.00007149 0.32608479 + 3 h 1.0000 0.70720560 -0.00105517 -0.72639977 + 4 f 9.0000 1.15380196 0.00045824 0.38663784 + 5 h 1.0000 -0.90935288 -0.91065196 -1.59273793 + 6 h 1.0000 -0.90973688 0.91098792 -1.59260475 + 7 h 1.0000 -0.83446338 0.90674021 0.87741601 + 8 h 1.0000 -0.83408110 -0.90673365 0.87728344 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.7065116135 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0817156174 0.0093313750 -6.0455799330 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 452.6s + + + Starting SCF solution at 452.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984524578358 + One-electron energy = -395.832185049569 + Two-electron energy = 142.141148857721 + Nuclear repulsion energy = 76.706511613490 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.248806 0.000346 -2.040397 0.000159 0.000100 -0.000004 + 2 c -1.326326 0.000135 0.616211 -0.000183 -0.000029 -0.000087 + 3 h 1.336425 -0.001994 -1.372697 0.000065 -0.000151 -0.000006 + 4 f 2.180370 0.000866 0.730640 0.000084 0.000068 -0.000042 + 5 h -1.718428 -1.720883 -3.009838 -0.000004 0.000026 -0.000027 + 6 h -1.719153 1.721518 -3.009587 -0.000101 -0.000018 -0.000018 + 7 h -1.576907 1.713491 1.658076 -0.000008 -0.000079 0.000092 + 8 h -1.576185 -1.713478 1.657825 -0.000013 0.000082 0.000092 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -176.98452458 2.3D-07 0.00021 0.00008 0.00152 0.00326 457.5 + ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40641 0.00006 + 2 Stretch hc 3 1 1.41294 0.00006 + 3 Bend ah 3 1 2 77.18982 0.00003 + 4 Stretch fc 4 2 1.85665 0.00008 + 5 Bend af 4 2 1 90.19757 -0.00008 + 6 Torsion 4 2 1 3 0.06241 0.00021 + 7+Stretch hc1 5 1 1.07450 -0.00001 + 8+Bend a1 5 1 2 118.06158 0.00004 + 9+Torsion xd1 5 1 2 4 106.13865 0.00001 + 10+Stretch hc1 6 1 1.07450 0.00002 + 11+Bend a1 6 1 2 118.06158 0.00001 + 12+Torsion -xd1 6 1 2 4 -106.13865 -0.00010 + 13+Stretch hc2 7 2 1.06939 -0.00002 + 14+Bend a2 7 2 1 121.25758 0.00013 + 15+Torsion xd2 7 2 1 4 97.30744 0.00001 + 16+Stretch hc2 8 2 1.06939 -0.00002 + 17+Bend a2 8 2 1 121.25758 0.00013 + 18+Torsion -xd2 8 2 1 4 -97.30744 -0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40641 0.00006 + 2 Stretch hc 3 1 1.41294 0.00006 + 3 Bend ah 3 1 2 77.18982 0.00003 + 4 Stretch fc 4 2 1.85665 0.00008 + 5 Bend af 4 2 1 90.19757 -0.00008 + 6 Torsion 4 2 1 3 0.06241 0.00021 + 7+Stretch hc1 5 1 1.07450 0.00000 + 8+Bend a1 5 1 2 118.06158 0.00002 + 9+Torsion xd1 5 1 2 4 106.13865 0.00005 + 10+Stretch hc1 6 1 1.07450 0.00000 + 11+Bend a1 6 1 2 118.06158 0.00002 + 12+Torsion -xd1 6 1 2 4 -106.13865 -0.00005 + 13+Stretch hc2 7 2 1.06939 -0.00002 + 14+Bend a2 7 2 1 121.25758 0.00013 + 15+Torsion xd2 7 2 1 4 97.30744 0.00002 + 16+Stretch hc2 8 2 1.06939 -0.00002 + 17+Bend a2 8 2 1 121.25758 0.00013 + 18+Torsion -xd2 8 2 1 4 -97.30744 -0.00002 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40641 -0.24130 + 2 Stretch hc 3 1 1.41294 0.57935 + 3 Bend ah 3 1 2 77.18982 -0.59430 + 4 Stretch fc 4 2 1.85665 0.28373 + 5 Bend af 4 2 1 90.19757 -0.29918 + 6 Torsion 4 2 1 3 0.06241 0.00626 + 7+Stretch hc1 5 1 1.07450 -0.00141 + 8+Bend a1 5 1 2 118.06158 0.12205 + 9+Torsion xd1 5 1 2 4 106.13865 -0.01502 + 10+Stretch hc1 6 1 1.07450 -0.00141 + 11+Bend a1 6 1 2 118.06158 0.12205 + 12+Torsion -xd1 6 1 2 4 -106.13865 0.01502 + 13+Stretch hc2 7 2 1.06939 0.00234 + 14+Bend a2 7 2 1 121.25758 0.10325 + 15+Torsion xd2 7 2 1 4 97.30744 -0.12510 + 16+Stretch hc2 8 2 1.06939 0.00234 + 17+Bend a2 8 2 1 121.25758 0.10325 + 18+Torsion -xd2 8 2 1 4 -97.30744 0.12510 + + Search mode= 1 eval=-2.4D-01 grad= 7.8D-05 step= 3.2D-04 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66115964 -0.00021328 -1.07966227 + 2 c 6.0000 -0.70174602 -0.00008345 0.32606589 + 3 h 1.0000 0.70690801 0.00123247 -0.72588983 + 4 f 9.0000 1.15356548 -0.00053688 0.38680334 + 5 h 1.0000 -0.90976061 -0.91110898 -1.59248890 + 6 h 1.0000 -0.90931028 0.91071778 -1.59264417 + 7 h 1.0000 -0.83368828 0.90706044 0.87680467 + 8 h 1.0000 -0.83413671 -0.90706811 0.87695928 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.7130378851 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0872208412 -0.0109201306 -6.0426012820 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 457.7s + + + Starting SCF solution at 457.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984524811800 + One-electron energy = -395.844253026174 + Two-electron energy = 142.146690329249 + Nuclear repulsion energy = 76.713037885125 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.249411 -0.000403 -2.040266 0.000149 -0.000117 -0.000002 + 2 c -1.326108 -0.000158 0.616175 -0.000046 0.000033 -0.000030 + 3 h 1.335862 0.002329 -1.371733 -0.000040 0.000177 0.000026 + 4 f 2.179923 -0.001015 0.730952 -0.000026 -0.000080 -0.000019 + 5 h -1.719198 -1.721746 -3.009368 -0.000095 0.000004 0.000000 + 6 h -1.718347 1.721007 -3.009661 0.000019 -0.000015 -0.000010 + 7 h -1.575442 1.714096 1.656921 0.000017 -0.000003 0.000017 + 8 h -1.576290 -1.714110 1.657213 0.000022 0.000000 0.000018 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -176.98452481 -2.3D-07 0.00024 0.00006 0.00115 0.00432 462.7 + ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40631 -0.00001 + 2 Stretch hc 3 1 1.41307 -0.00003 + 3 Bend ah 3 1 2 77.15512 -0.00005 + 4 Stretch fc 4 2 1.85631 -0.00003 + 5 Bend af 4 2 1 90.22123 -0.00003 + 6 Torsion 4 2 1 3 -0.07294 -0.00024 + 7+Stretch hc1 5 1 1.07449 0.00002 + 8+Bend a1 5 1 2 118.06530 -0.00001 + 9+Torsion xd1 5 1 2 4 106.10889 0.00009 + 10+Stretch hc1 6 1 1.07449 -0.00001 + 11+Bend a1 6 1 2 118.06530 0.00002 + 12+Torsion -xd1 6 1 2 4 -106.10889 0.00001 + 13+Stretch hc2 7 2 1.06941 0.00000 + 14+Bend a2 7 2 1 121.22626 0.00002 + 15+Torsion xd2 7 2 1 4 97.30107 -0.00002 + 16+Stretch hc2 8 2 1.06941 0.00001 + 17+Bend a2 8 2 1 121.22626 0.00002 + 18+Torsion -xd2 8 2 1 4 -97.30107 0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40631 -0.00001 + 2 Stretch hc 3 1 1.41307 -0.00003 + 3 Bend ah 3 1 2 77.15512 -0.00005 + 4 Stretch fc 4 2 1.85631 -0.00003 + 5 Bend af 4 2 1 90.22123 -0.00003 + 6 Torsion 4 2 1 3 -0.07294 -0.00024 + 7+Stretch hc1 5 1 1.07449 0.00000 + 8+Bend a1 5 1 2 118.06530 0.00000 + 9+Torsion xd1 5 1 2 4 106.10889 0.00004 + 10+Stretch hc1 6 1 1.07449 0.00000 + 11+Bend a1 6 1 2 118.06530 0.00000 + 12+Torsion -xd1 6 1 2 4 -106.10889 -0.00004 + 13+Stretch hc2 7 2 1.06941 0.00001 + 14+Bend a2 7 2 1 121.22626 0.00002 + 15+Torsion xd2 7 2 1 4 97.30107 -0.00002 + 16+Stretch hc2 8 2 1.06941 0.00001 + 17+Bend a2 8 2 1 121.22626 0.00002 + 18+Torsion -xd2 8 2 1 4 -97.30107 0.00002 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40631 -0.24119 + 2 Stretch hc 3 1 1.41307 0.58004 + 3 Bend ah 3 1 2 77.15512 -0.59289 + 4 Stretch fc 4 2 1.85631 0.28469 + 5 Bend af 4 2 1 90.22123 -0.29953 + 6 Torsion 4 2 1 3 -0.07294 0.02008 + 7+Stretch hc1 5 1 1.07449 -0.00145 + 8+Bend a1 5 1 2 118.06530 0.12204 + 9+Torsion xd1 5 1 2 4 106.10889 -0.01531 + 10+Stretch hc1 6 1 1.07449 -0.00145 + 11+Bend a1 6 1 2 118.06530 0.12204 + 12+Torsion -xd1 6 1 2 4 -106.10889 0.01531 + 13+Stretch hc2 7 2 1.06941 0.00225 + 14+Bend a2 7 2 1 121.22626 0.10369 + 15+Torsion xd2 7 2 1 4 97.30107 -0.12432 + 16+Stretch hc2 8 2 1.06941 0.00225 + 17+Bend a2 8 2 1 121.22626 0.10369 + 18+Torsion -xd2 8 2 1 4 -97.30107 0.12432 + + Search mode= 1 eval=-2.4D-01 grad= 1.9D-05 step= 7.8D-05 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66221026 0.00010224 -1.07938593 + 2 c 6.0000 -0.70132134 0.00004014 0.32630133 + 3 h 1.0000 0.70610982 -0.00059070 -0.72591498 + 4 f 9.0000 1.15321308 0.00025576 0.38681663 + 5 h 1.0000 -0.90878049 -0.91104276 -1.59265483 + 6 h 1.0000 -0.90899479 0.91123120 -1.59258029 + 7 h 1.0000 -0.83377873 0.90727914 0.87672015 + 8 h 1.0000 -0.83356533 -0.90727502 0.87664593 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.7205700969 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0984626445 0.0052117892 -6.0375646972 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 462.8s + + + Starting SCF solution at 462.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984524630863 + One-electron energy = -395.858225527183 + Two-electron energy = 142.153130799461 + Nuclear repulsion energy = 76.720570096859 + + Time for solution = 1.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.251396 0.000193 -2.039744 -0.000308 0.000056 0.000032 + 2 c -1.325305 0.000076 0.616620 0.000188 -0.000016 0.000055 + 3 h 1.334354 -0.001116 -1.371780 -0.000034 -0.000085 0.000087 + 4 f 2.179257 0.000483 0.730977 -0.000055 0.000038 -0.000013 + 5 h -1.717346 -1.721621 -3.009681 0.000120 -0.000008 -0.000025 + 6 h -1.717751 1.721977 -3.009540 0.000065 0.000013 -0.000021 + 7 h -1.575613 1.714509 1.656761 0.000013 0.000039 -0.000058 + 8 h -1.575210 -1.714501 1.656621 0.000011 -0.000037 -0.000058 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -176.98452463 1.8D-07 0.00013 0.00006 0.00110 0.00345 467.7 + ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40623 -0.00008 + 2 Stretch hc 3 1 1.41324 -0.00001 + 3 Bend ah 3 1 2 77.10948 -0.00013 + 4 Stretch fc 4 2 1.85552 -0.00006 + 5 Bend af 4 2 1 90.27520 -0.00002 + 6 Torsion 4 2 1 3 0.03491 0.00012 + 7+Stretch hc1 5 1 1.07444 -0.00001 + 8+Bend a1 5 1 2 118.10587 0.00004 + 9+Torsion xd1 5 1 2 4 105.97629 -0.00011 + 10+Stretch hc1 6 1 1.07444 0.00001 + 11+Bend a1 6 1 2 118.10587 0.00002 + 12+Torsion -xd1 6 1 2 4 -105.97629 0.00006 + 13+Stretch hc2 7 2 1.06939 0.00000 + 14+Bend a2 7 2 1 121.19239 -0.00007 + 15+Torsion xd2 7 2 1 4 97.34765 -0.00002 + 16+Stretch hc2 8 2 1.06939 0.00000 + 17+Bend a2 8 2 1 121.19239 -0.00007 + 18+Torsion -xd2 8 2 1 4 -97.34765 0.00001 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40623 -0.00008 + 2 Stretch hc 3 1 1.41324 -0.00001 + 3 Bend ah 3 1 2 77.10948 -0.00013 + 4 Stretch fc 4 2 1.85552 -0.00006 + 5 Bend af 4 2 1 90.27520 -0.00002 + 6 Torsion 4 2 1 3 0.03491 0.00012 + 7+Stretch hc1 5 1 1.07444 0.00000 + 8+Bend a1 5 1 2 118.10587 0.00003 + 9+Torsion xd1 5 1 2 4 105.97629 -0.00009 + 10+Stretch hc1 6 1 1.07444 0.00000 + 11+Bend a1 6 1 2 118.10587 0.00003 + 12+Torsion -xd1 6 1 2 4 -105.97629 0.00009 + 13+Stretch hc2 7 2 1.06939 0.00000 + 14+Bend a2 7 2 1 121.19239 -0.00007 + 15+Torsion xd2 7 2 1 4 97.34765 -0.00001 + 16+Stretch hc2 8 2 1.06939 0.00000 + 17+Bend a2 8 2 1 121.19239 -0.00007 + 18+Torsion -xd2 8 2 1 4 -97.34765 0.00001 + + Hessian eigenvalues: positive= 17 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40623 -0.24059 + 2 Stretch hc 3 1 1.41324 0.57840 + 3 Bend ah 3 1 2 77.10948 -0.58624 + 4 Stretch fc 4 2 1.85552 0.29107 + 5 Bend af 4 2 1 90.27520 -0.30723 + 6 Torsion 4 2 1 3 0.03491 0.00787 + 7+Stretch hc1 5 1 1.07444 -0.00109 + 8+Bend a1 5 1 2 118.10587 0.11605 + 9+Torsion xd1 5 1 2 4 105.97629 0.00367 + 10+Stretch hc1 6 1 1.07444 -0.00109 + 11+Bend a1 6 1 2 118.10587 0.11605 + 12+Torsion -xd1 6 1 2 4 -105.97629 -0.00367 + 13+Stretch hc2 7 2 1.06939 0.00239 + 14+Bend a2 7 2 1 121.19239 0.10784 + 15+Torsion xd2 7 2 1 4 97.34765 -0.13131 + 16+Stretch hc2 8 2 1.06939 0.00239 + 17+Bend a2 8 2 1 121.19239 0.10784 + 18+Torsion -xd2 8 2 1 4 -97.34765 0.13131 + + Search mode= 1 eval=-2.4D-01 grad= 7.5D-05 step= 3.1D-04 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66141869 0.00000165 -1.07960642 + 2 c 6.0000 -0.70161921 0.00000069 0.32611122 + 3 h 1.0000 0.70690607 -0.00000887 -0.72590933 + 4 f 9.0000 1.15354146 0.00000275 0.38675472 + 5 h 1.0000 -0.90941995 -0.91097546 -1.59255079 + 6 h 1.0000 -0.90942201 0.91097887 -1.59254961 + 7 h 1.0000 -0.83394889 0.90708072 0.87684971 + 8 h 1.0000 -0.83394684 -0.90708036 0.87684852 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.7139751461 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0888333703 0.0000637266 -6.0423803762 + + NWChem SCF Module + ----------------- + + + H2CCH2 + HF <-> H3CCFH2 + + + + ao basis = "ao basis" + functions = 37 + atoms = 8 + closed shells = 13 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 467.9s + + + Starting SCF solution at 467.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -176.984525170411 + One-electron energy = -395.845792294119 + Two-electron energy = 142.147291977623 + Nuclear repulsion energy = 76.713975146084 + + Time for solution = 1.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.249900 0.000003 -2.040160 0.000054 0.000001 -0.000022 + 2 c -1.325868 0.000001 0.616261 0.000054 0.000000 0.000015 + 3 h 1.335859 -0.000017 -1.371770 -0.000046 -0.000001 -0.000004 + 4 f 2.179877 0.000005 0.730860 -0.000040 0.000001 0.000009 + 5 h -1.718555 -1.721494 -3.009485 -0.000010 0.000005 -0.000004 + 6 h -1.718558 1.721500 -3.009482 -0.000011 -0.000005 -0.000004 + 7 h -1.575935 1.714134 1.657006 0.000000 0.000000 0.000004 + 8 h -1.575931 -1.714133 1.657003 0.000000 0.000000 0.000004 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -176.98452517 -5.4D-07 0.00005 0.00002 0.00066 0.00150 472.7 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40629 0.00003 + 2 Stretch hc 3 1 1.41330 -0.00005 + 3 Bend ah 3 1 2 77.14499 -0.00001 + 4 Stretch fc 4 2 1.85615 -0.00004 + 5 Bend af 4 2 1 90.23419 0.00002 + 6 Torsion 4 2 1 3 0.00049 0.00000 + 7+Stretch hc1 5 1 1.07447 0.00000 + 8+Bend a1 5 1 2 118.07307 0.00000 + 9+Torsion xd1 5 1 2 4 106.07817 0.00001 + 10+Stretch hc1 6 1 1.07447 0.00000 + 11+Bend a1 6 1 2 118.07307 0.00000 + 12+Torsion -xd1 6 1 2 4 -106.07817 -0.00001 + 13+Stretch hc2 7 2 1.06940 0.00000 + 14+Bend a2 7 2 1 121.21986 0.00000 + 15+Torsion xd2 7 2 1 4 97.32059 0.00000 + 16+Stretch hc2 8 2 1.06940 0.00000 + 17+Bend a2 8 2 1 121.21986 0.00000 + 18+Torsion -xd2 8 2 1 4 -97.32059 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40629 0.00003 + 2 Stretch hc 3 1 1.41330 -0.00005 + 3 Bend ah 3 1 2 77.14499 -0.00001 + 4 Stretch fc 4 2 1.85615 -0.00004 + 5 Bend af 4 2 1 90.23419 0.00002 + 6 Torsion 4 2 1 3 0.00049 0.00000 + 7+Stretch hc1 5 1 1.07447 0.00000 + 8+Bend a1 5 1 2 118.07307 0.00000 + 9+Torsion xd1 5 1 2 4 106.07817 0.00001 + 10+Stretch hc1 6 1 1.07447 0.00000 + 11+Bend a1 6 1 2 118.07307 0.00000 + 12+Torsion -xd1 6 1 2 4 -106.07817 -0.00001 + 13+Stretch hc2 7 2 1.06940 0.00000 + 14+Bend a2 7 2 1 121.21986 0.00000 + 15+Torsion xd2 7 2 1 4 97.32059 0.00000 + 16+Stretch hc2 8 2 1.06940 0.00000 + 17+Bend a2 8 2 1 121.21986 0.00000 + 18+Torsion -xd2 8 2 1 4 -97.32059 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -176.98452517 -5.4D-07 0.00005 0.00002 0.00066 0.00150 472.7 + ok ok ok ok + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40629 0.00003 + 2 Stretch hc 3 1 1.41330 -0.00005 + 3 Bend ah 3 1 2 77.14499 -0.00001 + 4 Stretch fc 4 2 1.85615 -0.00004 + 5 Bend af 4 2 1 90.23419 0.00002 + 6 Torsion 4 2 1 3 0.00049 0.00000 + 7+Stretch hc1 5 1 1.07447 0.00000 + 8+Bend a1 5 1 2 118.07307 0.00000 + 9+Torsion xd1 5 1 2 4 106.07817 0.00001 + 10+Stretch hc1 6 1 1.07447 0.00000 + 11+Bend a1 6 1 2 118.07307 0.00000 + 12+Torsion -xd1 6 1 2 4 -106.07817 -0.00001 + 13+Stretch hc2 7 2 1.06940 0.00000 + 14+Bend a2 7 2 1 121.21986 0.00000 + 15+Torsion xd2 7 2 1 4 97.32059 0.00000 + 16+Stretch hc2 8 2 1.06940 0.00000 + 17+Bend a2 8 2 1 121.21986 0.00000 + 18+Torsion -xd2 8 2 1 4 -97.32059 0.00000 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40629 0.00003 + 2 Stretch hc 3 1 1.41330 -0.00005 + 3 Bend ah 3 1 2 77.14499 -0.00001 + 4 Stretch fc 4 2 1.85615 -0.00004 + 5 Bend af 4 2 1 90.23419 0.00002 + 6 Torsion 4 2 1 3 0.00049 0.00000 + 7+Stretch hc1 5 1 1.07447 0.00000 + 8+Bend a1 5 1 2 118.07307 0.00000 + 9+Torsion xd1 5 1 2 4 106.07817 0.00001 + 10+Stretch hc1 6 1 1.07447 0.00000 + 11+Bend a1 6 1 2 118.07307 0.00000 + 12+Torsion -xd1 6 1 2 4 -106.07817 -0.00001 + 13+Stretch hc2 7 2 1.06940 0.00000 + 14+Bend a2 7 2 1 121.21986 0.00000 + 15+Torsion xd2 7 2 1 4 97.32059 0.00000 + 16+Stretch hc2 8 2 1.06940 0.00000 + 17+Bend a2 8 2 1 121.21986 0.00000 + 18+Torsion -xd2 8 2 1 4 -97.32059 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.66141869 0.00000165 -1.07960642 + 2 c 6.0000 -0.70161921 0.00000069 0.32611122 + 3 h 1.0000 0.70690607 -0.00000887 -0.72590933 + 4 f 9.0000 1.15354146 0.00000275 0.38675472 + 5 h 1.0000 -0.90941995 -0.91097546 -1.59255079 + 6 h 1.0000 -0.90942201 0.91097887 -1.59254961 + 7 h 1.0000 -0.83394889 0.90708072 0.87684971 + 8 h 1.0000 -0.83394684 -0.90708036 0.87684852 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + f 18.998400 + + + Effective nuclear repulsion energy (a.u.) 76.7139751461 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0888333703 0.0000637266 -6.0423803762 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Constrained variables are marked with a plus sign (+). + + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch cc 2 1 1.40629 -0.02371 + 2 Stretch hc 3 1 1.41330 -0.08670 + 3 Bend ah 3 1 2 77.14499 -22.85501 + 4 Stretch fc 4 2 1.85615 -0.04385 + 5 Bend af 4 2 1 90.23419 -9.76581 + 6 Torsion 4 2 1 3 0.00049 0.00049 + 7+Stretch hc1 5 1 1.07447 -0.00553 + 8+Bend a1 5 1 2 118.07307 3.07307 + 9+Torsion xd1 5 1 2 4 106.07817 1.07817 + 10+Stretch hc1 6 1 1.07447 -0.00553 + 11+Bend a1 6 1 2 118.07307 3.07307 + 12+Torsion -xd1 6 1 2 4 -106.07817 -1.07817 + 13+Stretch hc2 7 2 1.06940 -0.01060 + 14+Bend a2 7 2 1 121.21986 6.21986 + 15+Torsion xd2 7 2 1 4 97.32059 -7.67941 + 16+Stretch hc2 8 2 1.06940 -0.01060 + 17+Bend a2 8 2 1 121.21986 6.21986 + 18+Torsion -xd2 8 2 1 4 -97.32059 7.67941 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 c | 1 c | 2.65751 | 1.40629 + 5 h | 1 c | 2.03046 | 1.07447 + 6 h | 1 c | 2.03046 | 1.07447 + 7 h | 2 c | 2.02087 | 1.06940 + 8 h | 2 c | 2.02087 | 1.06940 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 c | 1 c | 5 h | 118.07 + 2 c | 1 c | 6 h | 118.07 + 5 h | 1 c | 6 h | 115.95 + 1 c | 2 c | 7 h | 121.22 + 1 c | 2 c | 8 h | 121.22 + 7 h | 2 c | 8 h | 116.04 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + Task times cpu: 110.2s wall: 110.4s + + + NWChem Input Module + ------------------- + + + Claisen rearrangement + --------------------- + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> " " + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.97906309 0.88351423 -0.83259226 + 2 c 6.0000 -0.97906309 0.88351423 0.58740774 + 3 c 6.0000 0.23770261 0.88351423 1.28990774 + 4 o 8.0000 0.96061286 -0.92758282 0.81095867 + 5 c 6.0000 0.99011929 -0.90855841 -0.49857080 + 6 c 6.0000 -0.21466930 -0.88094302 -1.23056933 + 7 h 1.0000 -0.12353782 1.37745198 -1.29324616 + 8 h 1.0000 -1.96693857 0.88351423 -1.29324616 + 9 h 1.0000 -1.92303078 0.88351423 1.13240774 + 10 h 1.0000 0.14270285 0.88351423 2.37575996 + 11 h 1.0000 1.06440322 1.37745198 0.77932808 + 12 h 1.0000 -0.09524510 -0.86652570 -2.31391138 + 13 h 1.0000 -1.05944704 -1.37042900 -0.74595191 + 14 h 1.0000 1.94603183 -0.91407699 -1.02230810 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 230.3355064292 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch r1 2 1 1.42000 + 2 Stretch r2 3 2 1.40500 + 3 Bend a2 3 2 1 120.00000 + 4 Stretch r3 4 3 2.00800 + 5 Bend a3 4 3 2 101.10000 + 6 Torsion xd3 4 3 2 1 -66.80000 + 7 Stretch r4 5 4 1.31000 + 8 Bend a4 5 4 3 103.50000 + 9 Torsion xd4 5 4 3 2 56.60000 + 10 Stretch r5 6 5 1.41000 + 11 Bend a5 6 5 4 120.00000 + 12 Torsion xd5 6 5 4 3 -67.80000 + 13 Stretch rh1 7 1 1.09000 + 14 Bend ah1 7 1 2 115.00000 + 15 Torsion xdh1 7 1 2 3 -30.00000 + 16 Stretch rh2 8 1 1.09000 + 17 Bend ah2 8 1 2 115.00000 + 18 Torsion xdh2 8 1 2 3 -180.00000 + 19 Stretch rh3 9 2 1.09000 + 20 Bend ah3 9 2 1 120.00000 + 21 Torsion xdh3 9 2 1 3 -180.00000 + 22 Stretch rh4 10 3 1.09000 + 23 Bend ah4 10 3 2 115.00000 + 24 Torsion xdh4 10 3 2 1 -180.00000 + 25 Stretch rh5 11 3 1.09000 + 26 Bend ah5 11 3 2 115.00000 + 27 Torsion xdh5 11 3 2 1 30.00000 + 28 Stretch rh6 12 6 1.09000 + 29 Bend ah6 12 6 5 115.00000 + 30 Torsion xdh6 12 6 5 4 -180.00000 + 31 Stretch rh7 13 6 1.09000 + 32 Bend ah7 13 6 5 115.00000 + 33 Torsion xdh7 13 6 5 4 -30.00000 + 34 Stretch rh8 14 5 1.09000 + 35 Bend ah8 14 5 6 120.00000 + 36 Torsion xdh8 14 5 6 4 -180.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 c | 1 c | 2.68341 | 1.42000 + 3 c | 2 c | 2.65507 | 1.40500 + 5 c | 4 o | 2.47554 | 1.31000 + 6 c | 5 c | 2.66451 | 1.41000 + 7 h | 1 c | 2.05980 | 1.09000 + 8 h | 1 c | 2.05980 | 1.09000 + 9 h | 2 c | 2.05980 | 1.09000 + 10 h | 3 c | 2.05980 | 1.09000 + 11 h | 3 c | 2.05980 | 1.09000 + 12 h | 6 c | 2.05980 | 1.09000 + 13 h | 6 c | 2.05980 | 1.09000 + 14 h | 5 c | 2.05980 | 1.09000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 12 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 c | 1 c | 7 h | 115.00 + 2 c | 1 c | 8 h | 115.00 + 7 h | 1 c | 8 h | 122.19 + 1 c | 2 c | 3 c | 120.00 + 1 c | 2 c | 9 h | 120.00 + 3 c | 2 c | 9 h | 120.00 + 2 c | 3 c | 10 h | 115.00 + 2 c | 3 c | 11 h | 115.00 + 10 h | 3 c | 11 h | 122.19 + 4 o | 5 c | 6 c | 120.00 + 4 o | 5 c | 14 h | 120.00 + 6 c | 5 c | 14 h | 120.00 + 5 c | 6 c | 12 h | 115.00 + 5 c | 6 c | 13 h | 115.00 + 12 h | 6 c | 13 h | 122.19 + ------------------------------------------------------------------------------ + number of included internuclear angles: 15 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + + + Claisen rearrangement + + + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.100000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 100 + initial hessian option (inhess) = 0 + line search option (linopt) = 0 + hessian update option (modupd) = 2 + saddle point option (modsad) = 1 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = user + + + ----------------------- + Transition State Search + ----------------------- + + + Names of Z-matrix variables + 1 r1 2 r2 3 a2 4 r3 5 a3 + 6 xd3 7 r4 8 a4 9 xd4 10 r5 + 11 a5 12 xd5 13 rh1 14 ah1 15 xdh1 + 16 rh2 17 ah2 18 xdh2 19 rh3 20 ah3 + 21 xdh3 22 rh4 23 ah4 24 xdh4 25 rh5 + 26 ah5 27 xdh5 28 rh6 29 ah6 30 xdh6 + 31 rh7 32 ah7 33 xdh7 34 rh8 35 ah8 + 36 xdh8 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.97906309 0.88351423 -0.83259226 + 2 c 6.0000 -0.97906309 0.88351423 0.58740774 + 3 c 6.0000 0.23770261 0.88351423 1.28990774 + 4 o 8.0000 0.96061286 -0.92758282 0.81095867 + 5 c 6.0000 0.99011929 -0.90855841 -0.49857080 + 6 c 6.0000 -0.21466930 -0.88094302 -1.23056933 + 7 h 1.0000 -0.12353782 1.37745198 -1.29324616 + 8 h 1.0000 -1.96693857 0.88351423 -1.29324616 + 9 h 1.0000 -1.92303078 0.88351423 1.13240774 + 10 h 1.0000 0.14270285 0.88351423 2.37575996 + 11 h 1.0000 1.06440322 1.37745198 0.77932808 + 12 h 1.0000 -0.09524510 -0.86652570 -2.31391138 + 13 h 1.0000 -1.05944704 -1.37042900 -0.74595191 + 14 h 1.0000 1.94603183 -0.91407699 -1.02230810 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 230.3355064292 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 473.2s + + + !! nbf/nmo/basis-name mismatch + nbf= 70 nbf_file= 37 + nmo= 70nmo_file= 37 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Load of old vectors failed. Forcing atomic density guess + + + Starting SCF solution at 476.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.218988972913 + One-electron energy = -819.074717750787 + Two-electron energy = 321.520222348679 + Nuclear repulsion energy = 230.335506429196 + + Time for solution = 24.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.850161 1.669600 -1.573371 -0.027777 0.021126 -0.005603 + 2 c -1.850161 1.669600 1.110040 -0.025095 -0.024170 -0.031378 + 3 c 0.449193 1.669600 2.437572 0.056036 -0.033190 0.019159 + 4 o 1.815295 -1.752877 1.532490 -0.010395 0.004816 0.061612 + 5 c 1.871054 -1.716926 -0.942162 0.004968 0.024792 -0.057314 + 6 c -0.405666 -1.664741 -2.325439 0.018257 -0.016173 -0.000391 + 7 h -0.233453 2.603007 -2.443881 0.022665 -0.008262 0.003908 + 8 h -3.716975 1.669600 -2.443881 -0.017078 -0.002332 0.006770 + 9 h -3.634001 1.669600 2.139940 -0.010769 0.015343 0.006442 + 10 h 0.269669 1.669600 4.489535 -0.015788 0.003446 0.013384 + 11 h 2.011430 2.603007 1.472717 0.001188 0.013353 -0.018143 + 12 h -0.179987 -1.637496 -4.372658 0.009420 0.009819 -0.010159 + 13 h -2.002065 -2.589735 -1.409645 -0.011864 0.004121 0.017130 + 14 h 3.677467 -1.727355 -1.931882 0.006230 -0.012690 -0.005417 + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -267.21898897 0.0D+00 0.06021 0.02039 0.00000 0.00000 522.2 + ok ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.42000 -0.00507 + 2 Stretch r2 3 2 1.40500 0.06021 + 3 Bend a2 3 2 1 120.00000 0.03249 + 4 Stretch r3 4 3 2.00800 -0.00857 + 5 Bend a3 4 3 2 101.10000 0.03611 + 6 Torsion xd3 4 3 2 1 -66.80000 0.01210 + 7 Stretch r4 5 4 1.31000 0.05688 + 8 Bend a4 5 4 3 103.50000 0.00988 + 9 Torsion xd4 5 4 3 2 56.60000 0.03799 + 10 Stretch r5 6 5 1.41000 -0.01697 + 11 Bend a5 6 5 4 120.00000 0.00238 + 12 Torsion xd5 6 5 4 3 -67.80000 0.01788 + 13 Stretch rh1 7 1 1.09000 0.01239 + 14 Bend ah1 7 1 2 115.00000 -0.01100 + 15 Torsion xdh1 7 1 2 3 -30.00000 0.01826 + 16 Stretch rh2 8 1 1.09000 0.01262 + 17 Bend ah2 8 1 2 115.00000 -0.01455 + 18 Torsion xdh2 8 1 2 3 -180.00000 -0.00230 + 19 Stretch rh3 9 2 1.09000 0.01255 + 20 Bend ah3 9 2 1 120.00000 0.00021 + 21 Torsion xdh3 9 2 1 3 -180.00000 -0.01448 + 22 Stretch rh4 10 3 1.09000 0.01471 + 23 Bend ah4 10 3 2 115.00000 -0.01587 + 24 Torsion xdh4 10 3 2 1 -180.00000 -0.00340 + 25 Stretch rh5 11 3 1.09000 0.01545 + 26 Bend ah5 11 3 2 115.00000 -0.01753 + 27 Torsion xdh5 11 3 2 1 30.00000 0.00337 + 28 Stretch rh6 12 6 1.09000 0.01126 + 29 Bend ah6 12 6 5 115.00000 -0.00883 + 30 Torsion xdh6 12 6 5 4 -180.00000 -0.00968 + 31 Stretch rh7 13 6 1.09000 0.01496 + 32 Bend ah7 13 6 5 115.00000 -0.00601 + 33 Torsion xdh7 13 6 5 4 -30.00000 0.01386 + 34 Stretch rh8 14 5 1.09000 0.00813 + 35 Bend ah8 14 5 6 120.00000 -0.00164 + 36 Torsion xdh8 14 5 6 4 -180.00000 -0.01197 + + Hessian eigenvalues: positive= 36 negative= 0 zero= 0 + Initial step taken uphill + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.42000 0.00000 + 2 Stretch r2 3 2 1.40500 0.50751 + 3 Bend a2 3 2 1 120.00000 0.27389 + 4 Stretch r3 4 3 2.00800 0.00000 + 5 Bend a3 4 3 2 101.10000 0.30438 + 6 Torsion xd3 4 3 2 1 -66.80000 0.10201 + 7 Stretch r4 5 4 1.31000 0.47950 + 8 Bend a4 5 4 3 103.50000 0.00000 + 9 Torsion xd4 5 4 3 2 56.60000 0.32026 + 10 Stretch r5 6 5 1.41000 -0.14306 + 11 Bend a5 6 5 4 120.00000 0.00000 + 12 Torsion xd5 6 5 4 3 -67.80000 0.15073 + 13 Stretch rh1 7 1 1.09000 0.10448 + 14 Bend ah1 7 1 2 115.00000 0.00000 + 15 Torsion xdh1 7 1 2 3 -30.00000 0.15396 + 16 Stretch rh2 8 1 1.09000 0.10636 + 17 Bend ah2 8 1 2 115.00000 -0.12269 + 18 Torsion xdh2 8 1 2 3 -180.00000 0.00000 + 19 Stretch rh3 9 2 1.09000 0.10577 + 20 Bend ah3 9 2 1 120.00000 0.00000 + 21 Torsion xdh3 9 2 1 3 -180.00000 -0.12209 + 22 Stretch rh4 10 3 1.09000 0.12399 + 23 Bend ah4 10 3 2 115.00000 -0.13380 + 24 Torsion xdh4 10 3 2 1 -180.00000 0.00000 + 25 Stretch rh5 11 3 1.09000 0.13024 + 26 Bend ah5 11 3 2 115.00000 -0.14773 + 27 Torsion xdh5 11 3 2 1 30.00000 0.00000 + 28 Stretch rh6 12 6 1.09000 0.00000 + 29 Bend ah6 12 6 5 115.00000 0.00000 + 30 Torsion xdh6 12 6 5 4 -180.00000 0.00000 + 31 Stretch rh7 13 6 1.09000 0.12610 + 32 Bend ah7 13 6 5 115.00000 0.00000 + 33 Torsion xdh7 13 6 5 4 -30.00000 0.11687 + 34 Stretch rh8 14 5 1.09000 0.00000 + 35 Bend ah8 14 5 6 120.00000 0.00000 + 36 Torsion xdh8 14 5 6 4 -180.00000 0.00000 + + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -1.03724488 0.89250383 -0.83212194 + 2 c 6.0000 -1.00192891 0.90153983 0.58741007 + 3 c 6.0000 0.24754170 0.87600405 1.29644960 + 4 o 8.0000 0.95952738 -0.94414379 0.83579548 + 5 c 6.0000 1.01408309 -0.92907268 -0.50311030 + 6 c 6.0000 -0.16901760 -0.87960429 -1.25189575 + 7 h 1.0000 -0.17194589 1.35671851 -1.32018284 + 8 h 1.0000 -2.04544257 0.91409288 -1.26313377 + 9 h 1.0000 -1.93722822 0.93562186 1.15896272 + 10 h 1.0000 0.15111246 0.88598081 2.38994472 + 11 h 1.0000 1.08218221 1.35186954 0.76454926 + 12 h 1.0000 -0.02994571 -0.87064878 -2.33295023 + 13 h 1.0000 -1.04003082 -1.34768755 -0.77476446 + 14 h 1.0000 1.97891562 -0.95530080 -1.00957873 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 227.8018111341 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0294105872 -0.2159568707 0.1504233831 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 522.7s + + + Starting SCF solution at 522.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.203266428787 + One-electron energy = -814.083859261642 + Two-electron energy = 319.078781698706 + Nuclear repulsion energy = 227.801811134149 + + Time for solution = 22.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.960109 1.686588 -1.572482 -0.031417 0.002814 -0.018891 + 2 c -1.893371 1.703663 1.110044 -0.031918 -0.020477 -0.028903 + 3 c 0.467786 1.655408 2.449935 0.055414 -0.022155 0.031068 + 4 o 1.813244 -1.784173 1.579424 -0.005502 -0.004987 0.070260 + 5 c 1.916339 -1.755693 -0.950741 0.012717 0.018248 -0.065172 + 6 c -0.319397 -1.662211 -2.365740 0.017468 0.002712 -0.004920 + 7 h -0.324931 2.563826 -2.494784 0.027613 -0.006504 0.001678 + 8 h -3.865326 1.727385 -2.386977 -0.021993 0.002421 0.006958 + 9 h -3.660831 1.768069 2.190122 -0.013765 0.016177 0.009072 + 10 h 0.285561 1.674261 4.516341 -0.016048 0.002859 0.019048 + 11 h 2.045028 2.554663 1.444789 0.006844 0.012725 -0.022521 + 12 h -0.056589 -1.645288 -4.408637 0.010847 0.007433 -0.010255 + 13 h -1.965373 -2.546760 -1.464093 -0.016325 0.001942 0.019930 + 14 h 3.739608 -1.805257 -1.907827 0.006064 -0.013207 -0.007353 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -267.20326643 1.6D-02 0.07690 0.02493 0.05420 0.14898 565.9 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.42000 0.01090 + 2 Stretch r2 3 2 1.43686 0.07690 + 3 Bend a2 3 2 1 120.98515 0.03838 + 4 Stretch r3 4 3 2.00800 -0.00262 + 5 Bend a3 4 3 2 102.19481 0.02409 + 6 Torsion xd3 4 3 2 1 -66.43309 0.03079 + 7 Stretch r4 5 4 1.34010 0.06915 + 8 Bend a4 5 4 3 103.50000 -0.00610 + 9 Torsion xd4 5 4 3 2 57.75192 0.05011 + 10 Stretch r5 6 5 1.40102 -0.01224 + 11 Bend a5 6 5 4 120.00000 0.00050 + 12 Torsion xd5 6 5 4 3 -67.25785 0.03586 + 13 Stretch rh1 7 1 1.09656 0.01829 + 14 Bend ah1 7 1 2 115.00000 -0.01216 + 15 Torsion xdh1 7 1 2 3 -29.44624 0.01859 + 16 Stretch rh2 8 1 1.09668 0.01753 + 17 Bend ah2 8 1 2 114.55871 -0.01653 + 18 Torsion xdh2 8 1 2 3 -180.00000 0.00183 + 19 Stretch rh3 9 2 1.09664 0.01697 + 20 Bend ah3 9 2 1 120.00000 0.00044 + 21 Torsion xdh3 9 2 1 3 179.56086 -0.01488 + 22 Stretch rh4 10 3 1.09778 0.02041 + 23 Bend ah4 10 3 2 114.51875 -0.01578 + 24 Torsion xdh4 10 3 2 1 180.00000 -0.00233 + 25 Stretch rh5 11 3 1.09818 0.02162 + 26 Bend ah5 11 3 2 114.46864 -0.01731 + 27 Torsion xdh5 11 3 2 1 30.00000 -0.00007 + 28 Stretch rh6 12 6 1.09000 0.01162 + 29 Bend ah6 12 6 5 115.00000 -0.01001 + 30 Torsion xdh6 12 6 5 4 180.00000 -0.00757 + 31 Stretch rh7 13 6 1.09792 0.02078 + 32 Bend ah7 13 6 5 115.00000 -0.00676 + 33 Torsion xdh7 13 6 5 4 -29.57965 0.01399 + 34 Stretch rh8 14 5 1.09000 0.00910 + 35 Bend ah8 14 5 6 120.00000 -0.00364 + 36 Torsion xdh8 14 5 6 4 -180.00000 -0.01235 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 6.3D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.42000 -0.12845 + 2 Stretch r2 3 2 1.43686 0.27567 + 3 Bend a2 3 2 1 120.98515 0.17641 + 4 Stretch r3 4 3 2.00800 -0.09862 + 5 Bend a3 4 3 2 102.19481 0.58056 + 6 Torsion xd3 4 3 2 1 -66.43309 -0.31028 + 7 Stretch r4 5 4 1.34010 0.28783 + 8 Bend a4 5 4 3 103.50000 0.33205 + 9 Torsion xd4 5 4 3 2 57.75192 0.07667 + 10 Stretch r5 6 5 1.40102 -0.15251 + 11 Bend a5 6 5 4 120.00000 0.03742 + 12 Torsion xd5 6 5 4 3 -67.25785 -0.23878 + 13 Stretch rh1 7 1 1.09656 0.03116 + 14 Bend ah1 7 1 2 115.00000 0.02369 + 15 Torsion xdh1 7 1 2 3 -29.44624 0.16765 + 16 Stretch rh2 8 1 1.09668 0.04219 + 17 Bend ah2 8 1 2 114.55871 -0.09259 + 18 Torsion xdh2 8 1 2 3 -180.00000 -0.09435 + 19 Stretch rh3 9 2 1.09664 0.04643 + 20 Bend ah3 9 2 1 120.00000 -0.00455 + 21 Torsion xdh3 9 2 1 3 179.56086 -0.13000 + 22 Stretch rh4 10 3 1.09778 0.04948 + 23 Bend ah4 10 3 2 114.51875 -0.14680 + 24 Torsion xdh4 10 3 2 1 180.00000 -0.02448 + 25 Stretch rh5 11 3 1.09818 0.05018 + 26 Bend ah5 11 3 2 114.46864 -0.16439 + 27 Torsion xdh5 11 3 2 1 30.00000 0.07847 + 28 Stretch rh6 12 6 1.09000 -0.00344 + 29 Bend ah6 12 6 5 115.00000 0.02411 + 30 Torsion xdh6 12 6 5 4 180.00000 -0.04808 + 31 Stretch rh7 13 6 1.09792 0.05005 + 32 Bend ah7 13 6 5 115.00000 0.01529 + 33 Torsion xdh7 13 6 5 4 -29.57965 0.13018 + 34 Stretch rh8 14 5 1.09000 -0.00935 + 35 Bend ah8 14 5 6 120.00000 0.04070 + 36 Torsion xdh8 14 5 6 4 -180.00000 0.00874 + + Restricting large step in mode 1 eval=-2.0D-01 step= 2.9D-01 new= 1.0D-01 + Restricting large step in mode 4 eval= 3.0D-02 step= 1.0D-01 new= 1.0D-01 + Restricting large step in mode 5 eval= 3.0D-02 step=-1.8D-01 new=-1.0D-01 + Restricting large step in mode 8 eval= 3.0D-02 step= 2.1D-01 new= 1.0D-01 + Restricting large step in mode 9 eval= 3.0D-02 step=-1.0D-01 new=-1.0D-01 + Restricting large step in mode 12 eval= 4.8D-02 step=-1.7D-01 new=-1.0D-01 + Restricting large step in mode 14 eval= 5.8D-02 step= 1.8D-01 new= 1.0D-01 + Restricting large step in mode 23 eval= 1.1D-01 step= 1.1D-01 new= 1.0D-01 + Restricting large step in mode 25 eval= 3.3D-01 step=-2.0D-01 new=-1.0D-01 + Restricting large step in mode 36 eval= 5.8D-01 step=-1.7D-01 new=-1.0D-01 + Search mode= 1 eval=-2.0D-01 grad= 6.4D-02 step= 1.0D-01 + Restricting overall step due to large component. alpha= 0.53 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -1.01321604 0.97970975 -0.84383787 + 2 c 6.0000 -1.00017951 0.91856324 0.57929097 + 3 c 6.0000 0.24214254 0.87527953 1.29129866 + 4 o 8.0000 0.98726369 -0.95025020 0.82970889 + 5 c 6.0000 1.02206620 -0.94186591 -0.50560238 + 6 c 6.0000 -0.17958653 -0.97491216 -1.23137795 + 7 h 1.0000 -0.16325475 1.46580067 -1.31784657 + 8 h 1.0000 -2.01081717 1.01266365 -1.28970444 + 9 h 1.0000 -1.94212163 0.91890041 1.13861043 + 10 h 1.0000 0.14504693 0.82407350 2.37965762 + 11 h 1.0000 1.07142756 1.38706114 0.79597492 + 12 h 1.0000 -0.10291044 -0.98348178 -2.30774828 + 13 h 1.0000 -1.02237863 -1.48297972 -0.75390391 + 14 h 1.0000 1.96709566 -0.86068869 -1.01914625 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 225.9772962044 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.5056094644 -0.3401615731 0.0041445942 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 566.4s + + + Starting SCF solution at 566.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.210806390985 + One-electron energy = -810.470859149002 + Two-electron energy = 317.282756553648 + Nuclear repulsion energy = 225.977296204369 + + Time for solution = 21.6s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.914701 1.851383 -1.594622 -0.013902 0.011911 -0.036878 + 2 c -1.890065 1.735833 1.094701 -0.028940 -0.020453 -0.010116 + 3 c 0.457583 1.654038 2.440201 0.047448 -0.012446 0.024366 + 4 o 1.865658 -1.795713 1.567922 -0.000375 -0.013105 0.058485 + 5 c 1.931425 -1.779868 -0.955450 0.027995 0.013553 -0.051923 + 6 c -0.339369 -1.842317 -2.326967 0.001932 -0.001605 -0.006790 + 7 h -0.308507 2.769962 -2.490369 0.016383 0.003496 0.003170 + 8 h -3.799893 1.913657 -2.437188 -0.018992 0.002951 0.006477 + 9 h -3.670078 1.736470 2.151662 -0.013630 0.016139 0.009687 + 10 h 0.274099 1.557273 4.496901 -0.015264 0.000287 0.016628 + 11 h 2.024704 2.621165 1.504175 0.004106 0.013442 -0.018422 + 12 h -0.194473 -1.858511 -4.361012 0.004033 0.005359 -0.003305 + 13 h -1.932015 -2.802425 -1.424672 -0.011632 -0.009088 0.011561 + 14 h 3.717272 -1.626466 -1.925907 0.000837 -0.010441 -0.002941 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -267.21080639 -7.5D-03 0.06541 0.02046 0.09054 0.25626 608.3 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.42450 0.02814 + 2 Stretch r2 3 2 1.43255 0.06541 + 3 Bend a2 3 2 1 120.38291 0.02836 + 4 Stretch r3 4 3 2.02505 0.02104 + 5 Bend a3 4 3 2 103.47603 0.04793 + 6 Torsion xd3 4 3 2 1 -68.78893 -0.00654 + 7 Stretch r4 5 4 1.33579 0.05397 + 8 Bend a4 5 4 3 103.40226 0.01581 + 9 Torsion xd4 5 4 3 2 56.03896 0.01592 + 10 Stretch r5 6 5 1.40421 0.00422 + 11 Bend a5 6 5 4 119.61880 -0.00848 + 12 Torsion xd5 6 5 4 3 -69.91560 0.00143 + 13 Stretch rh1 7 1 1.08784 0.01298 + 14 Bend ah1 7 1 2 116.57333 -0.01092 + 15 Torsion xdh1 7 1 2 3 -29.15860 0.00451 + 16 Stretch rh2 8 1 1.09320 0.01478 + 17 Bend ah2 8 1 2 114.65201 -0.01484 + 18 Torsion xdh2 8 1 2 3 -179.79298 0.00294 + 19 Stretch rh3 9 2 1.09549 0.01667 + 20 Bend ah3 9 2 1 120.14516 0.00062 + 21 Torsion xdh3 9 2 1 3 179.11520 -0.01533 + 22 Stretch rh4 10 3 1.09388 0.01789 + 23 Bend ah4 10 3 2 114.76842 -0.01503 + 24 Torsion xdh4 10 3 2 1 -179.68057 -0.00096 + 25 Stretch rh5 11 3 1.09315 0.01776 + 26 Bend ah5 11 3 2 114.74176 -0.01617 + 27 Torsion xdh5 11 3 2 1 30.14515 0.00169 + 28 Stretch rh6 12 6 1.07913 0.00354 + 29 Bend ah6 12 6 5 117.05955 -0.00422 + 30 Torsion xdh6 12 6 5 4 -178.99726 -0.00509 + 31 Stretch rh7 13 6 1.09381 0.01823 + 32 Bend ah7 13 6 5 116.40262 -0.00478 + 33 Torsion xdh7 13 6 5 4 -29.28654 0.00031 + 34 Stretch rh8 14 5 1.07861 0.00135 + 35 Bend ah8 14 5 6 120.36165 -0.00216 + 36 Torsion xdh8 14 5 6 4 -176.96804 -0.00987 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 8.9D-01 mode= 2 overlap= 4.0D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.42450 -0.11306 + 2 Stretch r2 3 2 1.43255 0.25752 + 3 Bend a2 3 2 1 120.38291 0.19248 + 4 Stretch r3 4 3 2.02505 -0.11045 + 5 Bend a3 4 3 2 103.47603 0.52545 + 6 Torsion xd3 4 3 2 1 -68.78893 -0.20703 + 7 Stretch r4 5 4 1.33579 0.26433 + 8 Bend a4 5 4 3 103.40226 0.40888 + 9 Torsion xd4 5 4 3 2 56.03896 0.11830 + 10 Stretch r5 6 5 1.40421 -0.13262 + 11 Bend a5 6 5 4 119.61880 0.04232 + 12 Torsion xd5 6 5 4 3 -69.91560 -0.09551 + 13 Stretch rh1 7 1 1.08784 0.04974 + 14 Bend ah1 7 1 2 116.57333 -0.11942 + 15 Torsion xdh1 7 1 2 3 -29.15860 0.08137 + 16 Stretch rh2 8 1 1.09320 0.04688 + 17 Bend ah2 8 1 2 114.65201 -0.09255 + 18 Torsion xdh2 8 1 2 3 -179.79298 -0.10976 + 19 Stretch rh3 9 2 1.09549 0.04702 + 20 Bend ah3 9 2 1 120.14516 -0.01738 + 21 Torsion xdh3 9 2 1 3 179.11520 -0.08318 + 22 Stretch rh4 10 3 1.09388 0.05550 + 23 Bend ah4 10 3 2 114.76842 -0.16318 + 24 Torsion xdh4 10 3 2 1 -179.68057 -0.05143 + 25 Stretch rh5 11 3 1.09315 0.05777 + 26 Bend ah5 11 3 2 114.74176 -0.18115 + 27 Torsion xdh5 11 3 2 1 30.14515 0.06911 + 28 Stretch rh6 12 6 1.07913 0.02012 + 29 Bend ah6 12 6 5 117.05955 -0.14912 + 30 Torsion xdh6 12 6 5 4 -178.99726 -0.14001 + 31 Stretch rh7 13 6 1.09381 0.05666 + 32 Bend ah7 13 6 5 116.40262 -0.10921 + 33 Torsion xdh7 13 6 5 4 -29.28654 0.04583 + 34 Stretch rh8 14 5 1.07861 0.01671 + 35 Bend ah8 14 5 6 120.36165 0.01101 + 36 Torsion xdh8 14 5 6 4 -176.96804 -0.29048 + + Restricting large step in mode 1 eval=-1.9D-01 step= 3.7D-01 new= 1.0D-01 + Forcing downhill step in mode 2 eval=-1.0D-01 grad=-1.2D-03 new= 1.0D-01 + Restricting large step in mode 11 eval= 3.9D-02 step=-1.2D-01 new=-1.0D-01 + Restricting large step in mode 22 eval= 7.3D-02 step= 1.2D-01 new= 1.0D-01 + Restricting large step in mode 23 eval= 1.6D-01 step=-1.5D-01 new=-1.0D-01 + Restricting large step in mode 24 eval= 2.3D-01 step=-1.5D-01 new=-1.0D-01 + Restricting large step in mode 36 eval= 5.6D-01 step=-1.2D-01 new=-1.0D-01 + Search mode= 1 eval=-1.9D-01 grad= 8.4D-02 step= 1.0D-01 + Restricting overall step due to large component. alpha= 0.74 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -1.02605290 1.02212701 -0.79644556 + 2 c 6.0000 -0.99863602 0.93620712 0.60261505 + 3 c 6.0000 0.24486963 0.88578054 1.27313606 + 4 o 8.0000 0.94840780 -0.91700810 0.81676432 + 5 c 6.0000 0.99939504 -0.94760215 -0.50588471 + 6 c 6.0000 -0.16208949 -1.00106844 -1.27019953 + 7 h 1.0000 -0.18445237 1.48360674 -1.29899562 + 8 h 1.0000 -2.01565500 1.00864426 -1.24603350 + 9 h 1.0000 -1.93216693 0.89887168 1.15846596 + 10 h 1.0000 0.17038518 0.81916287 2.35445578 + 11 h 1.0000 1.04727597 1.41468460 0.76744904 + 12 h 1.0000 -0.03506776 -1.04132619 -2.33749485 + 13 h 1.0000 -1.02635390 -1.46188568 -0.80183083 + 14 h 1.0000 1.97071863 -0.91232085 -0.97062775 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 226.8979132357 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.1382073804 0.4649428297 -0.0400043232 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 608.8s + + + Starting SCF solution at 608.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.216984148722 + One-electron energy = -812.281432748345 + Two-electron energy = 318.166535363916 + Nuclear repulsion energy = 226.897913235707 + + Time for solution = 22.5s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.938959 1.931540 -1.505064 -0.005698 0.005594 -0.029919 + 2 c -1.887148 1.769175 1.138777 -0.013133 -0.017687 0.008077 + 3 c 0.462737 1.673883 2.405878 0.027963 0.000638 0.014150 + 4 o 1.792231 -1.732894 1.543461 0.005673 -0.018295 0.028742 + 5 c 1.888583 -1.790708 -0.955983 0.024056 0.012846 -0.029653 + 6 c -0.306305 -1.891745 -2.400329 -0.011017 0.004639 -0.013673 + 7 h -0.348564 2.803610 -2.454746 0.013223 0.004132 0.002720 + 8 h -3.809036 1.906061 -2.354662 -0.014985 0.000013 0.007419 + 9 h -3.651266 1.698621 2.189183 -0.010214 0.015094 0.005689 + 10 h 0.321981 1.547993 4.449276 -0.016359 -0.000086 0.011226 + 11 h 1.979065 2.673366 1.450268 -0.000844 0.010465 -0.016793 + 12 h -0.066268 -1.967821 -4.417225 0.006796 0.002519 -0.000721 + 13 h -1.939528 -2.762563 -1.515241 -0.006435 -0.007772 0.010489 + 14 h 3.724118 -1.724036 -1.834220 0.000974 -0.012100 0.002246 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -267.21698415 -6.2D-03 0.03183 0.01340 0.05540 0.13035 651.4 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.40196 0.02048 + 2 Stretch r2 3 2 1.41366 0.03021 + 3 Bend a2 3 2 1 119.51951 0.01366 + 4 Stretch r3 4 3 1.98829 0.02415 + 5 Bend a3 4 3 2 103.57535 0.02587 + 6 Torsion xd3 4 3 2 1 -70.51000 0.00273 + 7 Stretch r4 5 4 1.32398 0.03183 + 8 Bend a4 5 4 3 105.30022 0.00940 + 9 Torsion xd4 5 4 3 2 57.69559 0.01638 + 10 Stretch r5 6 5 1.39143 0.01106 + 11 Bend a5 6 5 4 121.16393 -0.00017 + 12 Torsion xd5 6 5 4 3 -70.83209 0.00713 + 13 Stretch rh1 7 1 1.08343 0.01077 + 14 Bend ah1 7 1 2 118.28158 -0.00962 + 15 Torsion xdh1 7 1 2 3 -27.20479 0.00201 + 16 Stretch rh2 8 1 1.08702 0.01057 + 17 Bend ah2 8 1 2 115.45369 -0.01403 + 18 Torsion xdh2 8 1 2 3 177.17506 0.00108 + 19 Stretch rh3 9 2 1.08713 0.01116 + 20 Bend ah3 9 2 1 119.70639 -0.00123 + 21 Torsion xdh3 9 2 1 3 -179.37630 -0.01459 + 22 Stretch rh4 10 3 1.08593 0.01231 + 23 Bend ah4 10 3 2 114.46613 -0.01689 + 24 Torsion xdh4 10 3 2 1 -179.94618 -0.00049 + 25 Stretch rh5 11 3 1.08596 0.01229 + 26 Bend ah5 11 3 2 114.31232 -0.01685 + 27 Torsion xdh5 11 3 2 1 30.54771 0.00054 + 28 Stretch rh6 12 6 1.07558 0.00142 + 29 Bend ah6 12 6 5 116.61084 -0.00723 + 30 Torsion xdh6 12 6 5 4 -178.91930 -0.00232 + 31 Stretch rh7 13 6 1.08567 0.01295 + 32 Bend ah7 13 6 5 116.34947 -0.00707 + 33 Torsion xdh7 13 6 5 4 -27.27904 -0.00130 + 34 Stretch rh8 14 5 1.07736 -0.00049 + 35 Bend ah8 14 5 6 121.12384 0.00231 + 36 Torsion xdh8 14 5 6 4 -178.92089 -0.01120 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 9.5D-01 mode= 2 overlap= 2.2D-01 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.40196 -0.16847 + 2 Stretch r2 3 2 1.41366 0.24074 + 3 Bend a2 3 2 1 119.51951 0.17362 + 4 Stretch r3 4 3 1.98829 -0.23843 + 5 Bend a3 4 3 2 103.57535 0.48270 + 6 Torsion xd3 4 3 2 1 -70.51000 -0.27383 + 7 Stretch r4 5 4 1.32398 0.23705 + 8 Bend a4 5 4 3 105.30022 0.40360 + 9 Torsion xd4 5 4 3 2 57.69559 0.13620 + 10 Stretch r5 6 5 1.39143 -0.18657 + 11 Bend a5 6 5 4 121.16393 0.05812 + 12 Torsion xd5 6 5 4 3 -70.83209 -0.14707 + 13 Stretch rh1 7 1 1.08343 0.02430 + 14 Bend ah1 7 1 2 118.28158 -0.00550 + 15 Torsion xdh1 7 1 2 3 -27.20479 0.16602 + 16 Stretch rh2 8 1 1.08702 0.02537 + 17 Bend ah2 8 1 2 115.45369 -0.02001 + 18 Torsion xdh2 8 1 2 3 177.17506 -0.19769 + 19 Stretch rh3 9 2 1.08713 0.02267 + 20 Bend ah3 9 2 1 119.70639 -0.01882 + 21 Torsion xdh3 9 2 1 3 -179.37630 0.01672 + 22 Stretch rh4 10 3 1.08593 0.02975 + 23 Bend ah4 10 3 2 114.46613 -0.10024 + 24 Torsion xdh4 10 3 2 1 -179.94618 -0.05259 + 25 Stretch rh5 11 3 1.08596 0.03363 + 26 Bend ah5 11 3 2 114.31232 -0.12625 + 27 Torsion xdh5 11 3 2 1 30.54771 0.07623 + 28 Stretch rh6 12 6 1.07558 0.01153 + 29 Bend ah6 12 6 5 116.61084 -0.09877 + 30 Torsion xdh6 12 6 5 4 -178.91930 -0.11628 + 31 Stretch rh7 13 6 1.08567 0.02866 + 32 Bend ah7 13 6 5 116.34947 -0.05622 + 33 Torsion xdh7 13 6 5 4 -27.27904 0.14136 + 34 Stretch rh8 14 5 1.07736 0.01456 + 35 Bend ah8 14 5 6 121.12384 0.01327 + 36 Torsion xdh8 14 5 6 4 -178.92089 -0.25967 + + Restricting large step in mode 1 eval=-2.6D-01 step= 1.2D-01 new= 1.0D-01 + Forcing downhill step in mode 2 eval=-1.1D-01 grad=-2.7D-02 new= 1.0D-01 + Restricting large step in mode 3 eval= 1.6D-02 step= 4.3D-01 new= 1.0D-01 + Restricting large step in mode 11 eval= 3.6D-02 step=-2.1D-01 new=-1.0D-01 + Restricting large step in mode 13 eval= 5.2D-02 step= 1.0D-01 new= 1.0D-01 + Restricting large step in mode 23 eval= 1.4D-01 step=-1.9D-01 new=-1.0D-01 + Search mode= 1 eval=-2.6D-01 grad= 3.3D-02 step= 1.0D-01 + Restricting overall step due to large component. alpha= 0.66 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -1.03082768 1.04142146 -0.78313907 + 2 c 6.0000 -0.98860947 0.93596322 0.59422123 + 3 c 6.0000 0.24037643 0.87229806 1.26562143 + 4 o 8.0000 0.91992895 -0.88022976 0.80463166 + 5 c 6.0000 0.98112153 -0.93232212 -0.50014084 + 6 c 6.0000 -0.15903737 -1.01521537 -1.26260097 + 7 h 1.0000 -0.21401540 1.49034491 -1.31684001 + 8 h 1.0000 -1.99883424 1.01133596 -1.25596711 + 9 h 1.0000 -1.90820131 0.89091200 1.15243184 + 10 h 1.0000 0.19137488 0.79702022 2.33697491 + 11 h 1.0000 1.05215920 1.40404452 0.80158259 + 12 h 1.0000 -0.01968413 -1.06453807 -2.32598820 + 13 h 1.0000 -1.01845616 -1.46257283 -0.79920789 + 14 h 1.0000 1.95328265 -0.90058879 -0.96620573 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 228.9901852522 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.6515817706 1.0147665301 -0.0990134211 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 652.0s + + + Starting SCF solution at 652.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.224602723009 + One-electron energy = -816.388421036459 + Two-electron energy = 320.173633061214 + Nuclear repulsion energy = 228.990185252236 + + Time for solution = 18.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.947982 1.968001 -1.479918 -0.003600 0.002751 -0.021394 + 2 c -1.868201 1.768714 1.122915 -0.000705 -0.020834 0.009302 + 3 c 0.454246 1.648404 2.391678 0.007392 0.009203 0.011386 + 4 o 1.738414 -1.663393 1.520533 0.005592 -0.020494 -0.001556 + 5 c 1.854051 -1.761833 -0.945129 0.016555 0.013242 -0.007434 + 6 c -0.300537 -1.918479 -2.385970 -0.015115 0.007427 -0.004323 + 7 h -0.404430 2.816344 -2.488467 0.004330 0.003267 0.002450 + 8 h -3.777249 1.911148 -2.373434 -0.006533 0.000077 0.005164 + 9 h -3.605978 1.683580 2.177780 -0.002984 0.015595 0.002540 + 10 h 0.361646 1.506150 4.416242 -0.010891 0.001079 0.003851 + 11 h 1.988293 2.653259 1.514771 -0.003908 0.005102 -0.009875 + 12 h -0.037198 -2.011685 -4.395480 0.007798 0.002528 0.001141 + 13 h -1.924603 -2.763862 -1.510284 0.001366 -0.006150 0.007285 + 14 h 3.691169 -1.701866 -1.825864 0.000705 -0.012793 0.001461 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -267.22460272 -7.6D-03 0.02146 0.00804 0.02976 0.06958 690.9 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38204 0.01438 + 2 Stretch r2 3 2 1.40187 0.00929 + 3 Bend a2 3 2 1 120.50127 0.01079 + 4 Stretch r3 4 3 1.93537 0.02146 + 5 Bend a3 4 3 2 103.58380 0.01114 + 6 Torsion xd3 4 3 2 1 -70.70289 0.00750 + 7 Stretch r4 5 4 1.30724 0.00223 + 8 Bend a4 5 4 3 106.87364 -0.00083 + 9 Torsion xd4 5 4 3 2 57.23909 0.01183 + 10 Stretch r5 6 5 1.37411 0.00243 + 11 Bend a5 6 5 4 121.15730 -0.00639 + 12 Torsion xd5 6 5 4 3 -71.87702 0.01035 + 13 Stretch rh1 7 1 1.07403 0.00344 + 14 Bend ah1 7 1 2 120.25791 -0.00505 + 15 Torsion xdh1 7 1 2 3 -26.59261 -0.00114 + 16 Stretch rh2 8 1 1.07773 0.00360 + 17 Bend ah2 8 1 2 117.55163 -0.00803 + 18 Torsion xdh2 8 1 2 3 175.45376 0.00089 + 19 Stretch rh3 9 2 1.07670 0.00321 + 20 Bend ah3 9 2 1 119.59033 -0.00042 + 21 Torsion xdh3 9 2 1 3 -179.27913 -0.01475 + 22 Stretch rh4 10 3 1.07511 0.00426 + 23 Bend ah4 10 3 2 116.13453 -0.01153 + 24 Torsion xdh4 10 3 2 1 179.64958 -0.00116 + 25 Stretch rh5 11 3 1.07568 0.00383 + 26 Bend ah5 11 3 2 115.62923 -0.01198 + 27 Torsion xdh5 11 3 2 1 31.24878 0.00000 + 28 Stretch rh6 12 6 1.07361 -0.00023 + 29 Bend ah6 12 6 5 116.40176 -0.00857 + 30 Torsion xdh6 12 6 5 4 -179.35421 -0.00208 + 31 Stretch rh7 13 6 1.07399 0.00461 + 32 Bend ah7 13 6 5 116.72345 -0.00827 + 33 Torsion xdh7 13 6 5 4 -26.47750 -0.00335 + 34 Stretch rh8 14 5 1.07857 -0.00037 + 35 Bend ah8 14 5 6 120.65630 0.00102 + 36 Torsion xdh8 14 5 6 4 -179.50986 -0.01193 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 9.9D-01 mode= 2 overlap= 7.3D-03 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38204 -0.18486 + 2 Stretch r2 3 2 1.40187 0.22631 + 3 Bend a2 3 2 1 120.50127 0.17220 + 4 Stretch r3 4 3 1.93537 -0.28481 + 5 Bend a3 4 3 2 103.58380 0.45705 + 6 Torsion xd3 4 3 2 1 -70.70289 -0.24533 + 7 Stretch r4 5 4 1.30724 0.23884 + 8 Bend a4 5 4 3 106.87364 0.45339 + 9 Torsion xd4 5 4 3 2 57.23909 0.09861 + 10 Stretch r5 6 5 1.37411 -0.17964 + 11 Bend a5 6 5 4 121.15730 0.08733 + 12 Torsion xd5 6 5 4 3 -71.87702 -0.16872 + 13 Stretch rh1 7 1 1.07403 0.02161 + 14 Bend ah1 7 1 2 120.25791 0.00992 + 15 Torsion xdh1 7 1 2 3 -26.59261 0.14348 + 16 Stretch rh2 8 1 1.07773 0.01993 + 17 Bend ah2 8 1 2 117.55163 0.01812 + 18 Torsion xdh2 8 1 2 3 175.45376 -0.20512 + 19 Stretch rh3 9 2 1.07670 0.01789 + 20 Bend ah3 9 2 1 119.59033 -0.02595 + 21 Torsion xdh3 9 2 1 3 -179.27913 0.00899 + 22 Stretch rh4 10 3 1.07511 0.02323 + 23 Bend ah4 10 3 2 116.13453 -0.06090 + 24 Torsion xdh4 10 3 2 1 179.64958 -0.05401 + 25 Stretch rh5 11 3 1.07568 0.02882 + 26 Bend ah5 11 3 2 115.62923 -0.08890 + 27 Torsion xdh5 11 3 2 1 31.24878 0.08813 + 28 Stretch rh6 12 6 1.07361 0.01364 + 29 Bend ah6 12 6 5 116.40176 -0.10321 + 30 Torsion xdh6 12 6 5 4 -179.35421 -0.11973 + 31 Stretch rh7 13 6 1.07399 0.02141 + 32 Bend ah7 13 6 5 116.72345 -0.04534 + 33 Torsion xdh7 13 6 5 4 -26.47750 0.12428 + 34 Stretch rh8 14 5 1.07857 0.01757 + 35 Bend ah8 14 5 6 120.65630 0.00372 + 36 Torsion xdh8 14 5 6 4 -179.50986 -0.24884 + + Forcing downhill step in mode 2 eval=-9.2D-02 grad=-2.4D-02 new= 1.0D-01 + Restricting large step in mode 5 eval= 2.6D-02 step= 4.7D-01 new= 1.0D-01 + Restricting large step in mode 11 eval= 3.8D-02 step= 1.8D-01 new= 1.0D-01 + Restricting large step in mode 12 eval= 4.8D-02 step= 1.3D-01 new= 1.0D-01 + Restricting large step in mode 13 eval= 5.3D-02 step= 1.5D-01 new= 1.0D-01 + Restricting large step in mode 20 eval= 6.0D-02 step=-1.0D-01 new=-1.0D-01 + Restricting large step in mode 21 eval= 9.8D-02 step= 1.2D-01 new= 1.0D-01 + Restricting large step in mode 22 eval= 1.2D-01 step=-1.7D-01 new=-1.0D-01 + Search mode= 1 eval=-3.0D-01 grad= 2.8D-03 step= 9.2D-03 + Restricting overall step due to large component. alpha= 0.78 + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.99828824 1.02614841 -0.77821999 + 2 c 6.0000 -0.96956849 0.90534306 0.58408498 + 3 c 6.0000 0.25355180 0.89015240 1.25749199 + 4 o 8.0000 0.89929613 -0.83351476 0.82961419 + 5 c 6.0000 0.93216763 -0.91062763 -0.47716876 + 6 c 6.0000 -0.18980504 -1.00184115 -1.26045505 + 7 h 1.0000 -0.20665179 1.51539749 -1.30817483 + 8 h 1.0000 -1.93843547 0.95538697 -1.29293236 + 9 h 1.0000 -1.88836351 0.76538991 1.12145983 + 10 h 1.0000 0.25284227 0.81236515 2.32546277 + 11 h 1.0000 1.07230953 1.43985591 0.83569010 + 12 h 1.0000 -0.05154344 -1.07013956 -2.32299986 + 13 h 1.0000 -1.07641979 -1.41935757 -0.83346243 + 14 h 1.0000 1.90948630 -0.88668523 -0.93501674 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 231.1595650406 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0659207699 1.6991388460 0.3426811325 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 691.4s + + + Starting SCF solution at 691.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.231378175227 + One-electron energy = -820.672655114972 + Two-electron energy = 322.281711899127 + Nuclear repulsion energy = 231.159565040618 + + Time for solution = 21.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.886491 1.939139 -1.470623 0.000454 0.000808 -0.007224 + 2 c -1.832219 1.710850 1.103761 0.005419 -0.026814 0.001619 + 3 c 0.479143 1.682144 2.376315 -0.002203 0.014752 0.002475 + 4 o 1.699423 -1.575115 1.567743 0.009064 -0.018774 0.001222 + 5 c 1.761541 -1.720837 -0.901718 0.003914 0.018389 -0.002051 + 6 c -0.358680 -1.893205 -2.381915 -0.014100 0.007614 -0.006232 + 7 h -0.390515 2.863686 -2.472092 -0.000472 0.002526 0.001590 + 8 h -3.663112 1.805420 -2.443288 -0.001886 -0.000686 0.002210 + 9 h -3.568490 1.446377 2.119252 -0.003065 0.012695 0.000359 + 10 h 0.477803 1.535148 4.394487 -0.002843 0.001833 0.000494 + 11 h 2.026371 2.720933 1.579225 -0.001961 0.002546 -0.001471 + 12 h -0.097403 -2.022271 -4.389833 0.003376 0.001140 0.000502 + 13 h -2.034138 -2.682197 -1.575016 0.002514 -0.003533 0.003040 + 14 h 3.608406 -1.675592 -1.766925 0.001789 -0.012495 0.003467 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -267.23137818 -6.8D-03 0.01469 0.00574 0.06858 0.23782 733.5 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.36795 0.00368 + 2 Stretch r2 3 2 1.39633 0.00018 + 3 Bend a2 3 2 1 119.97554 0.00246 + 4 Stretch r3 4 3 1.88973 0.00924 + 5 Bend a3 4 3 2 101.53991 -0.01147 + 6 Torsion xd3 4 3 2 1 -73.73485 0.00637 + 7 Stretch r4 5 4 1.30947 0.00055 + 8 Bend a4 5 4 3 106.75318 -0.01469 + 9 Torsion xd4 5 4 3 2 56.61059 0.00583 + 10 Stretch r5 6 5 1.37138 0.00791 + 11 Bend a5 6 5 4 123.59884 -0.00017 + 12 Torsion xd5 6 5 4 3 -71.80210 0.01431 + 13 Stretch rh1 7 1 1.07094 0.00002 + 14 Bend ah1 7 1 2 121.17367 -0.00170 + 15 Torsion xdh1 7 1 2 3 -26.63421 -0.00235 + 16 Stretch rh2 8 1 1.07416 0.00064 + 17 Bend ah2 8 1 2 119.32466 -0.00312 + 18 Torsion xdh2 8 1 2 3 174.98931 -0.00023 + 19 Stretch rh3 9 2 1.07357 0.00115 + 20 Bend ah3 9 2 1 119.47407 -0.00172 + 21 Torsion xdh3 9 2 1 3 -176.45600 -0.01207 + 22 Stretch rh4 10 3 1.07080 0.00036 + 23 Bend ah4 10 3 2 118.76417 -0.00299 + 24 Torsion xdh4 10 3 2 1 178.92014 -0.00182 + 25 Stretch rh5 11 3 1.07259 0.00039 + 26 Bend ah5 11 3 2 118.25686 -0.00321 + 27 Torsion xdh5 11 3 2 1 30.50476 0.00174 + 28 Stretch rh6 12 6 1.07368 -0.00013 + 29 Bend ah6 12 6 5 117.65338 -0.00371 + 30 Torsion xdh6 12 6 5 4 -179.39947 -0.00094 + 31 Stretch rh7 13 6 1.06898 0.00051 + 32 Bend ah7 13 6 5 118.45005 -0.00462 + 33 Torsion xdh7 13 6 5 4 -25.67010 -0.00283 + 34 Stretch rh8 14 5 1.07951 -0.00013 + 35 Bend ah8 14 5 6 119.99426 0.00334 + 36 Torsion xdh8 14 5 6 4 -179.21153 -0.01189 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 9.9D-01 mode= 2 overlap= 1.7D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.36795 -0.18795 + 2 Stretch r2 3 2 1.39633 0.21776 + 3 Bend a2 3 2 1 119.97554 0.16318 + 4 Stretch r3 4 3 1.88973 -0.31826 + 5 Bend a3 4 3 2 101.53991 0.41683 + 6 Torsion xd3 4 3 2 1 -73.73485 -0.30685 + 7 Stretch r4 5 4 1.30947 0.23363 + 8 Bend a4 5 4 3 106.75318 0.45171 + 9 Torsion xd4 5 4 3 2 56.61059 0.08975 + 10 Stretch r5 6 5 1.37138 -0.18198 + 11 Bend a5 6 5 4 123.59884 0.13490 + 12 Torsion xd5 6 5 4 3 -71.80210 -0.16159 + 13 Stretch rh1 7 1 1.07094 0.02027 + 14 Bend ah1 7 1 2 121.17367 0.02492 + 15 Torsion xdh1 7 1 2 3 -26.63421 0.13520 + 16 Stretch rh2 8 1 1.07416 0.01721 + 17 Bend ah2 8 1 2 119.32466 0.05528 + 18 Torsion xdh2 8 1 2 3 174.98931 -0.20511 + 19 Stretch rh3 9 2 1.07357 0.01474 + 20 Bend ah3 9 2 1 119.47407 -0.02529 + 21 Torsion xdh3 9 2 1 3 -176.45600 0.07951 + 22 Stretch rh4 10 3 1.07080 0.02034 + 23 Bend ah4 10 3 2 118.76417 -0.00486 + 24 Torsion xdh4 10 3 2 1 178.92014 -0.06996 + 25 Stretch rh5 11 3 1.07259 0.02691 + 26 Bend ah5 11 3 2 118.25686 -0.03185 + 27 Torsion xdh5 11 3 2 1 30.50476 0.05952 + 28 Stretch rh6 12 6 1.07368 0.01365 + 29 Bend ah6 12 6 5 117.65338 -0.07836 + 30 Torsion xdh6 12 6 5 4 -179.39947 -0.11850 + 31 Stretch rh7 13 6 1.06898 0.01787 + 32 Bend ah7 13 6 5 118.45005 -0.00770 + 33 Torsion xdh7 13 6 5 4 -25.67010 0.13646 + 34 Stretch rh8 14 5 1.07951 0.01848 + 35 Bend ah8 14 5 6 119.99426 -0.01860 + 36 Torsion xdh8 14 5 6 4 -179.21153 -0.23400 + + Forcing downhill step in mode 2 eval=-7.9D-02 grad=-1.1D-02 new= 1.0D-01 + Restricting large step in mode 3 eval= 8.7D-03 step=-4.7D-01 new=-1.0D-01 + Restricting large step in mode 4 eval= 2.0D-02 step=-2.4D-01 new=-1.0D-01 + Restricting large step in mode 5 eval= 2.2D-02 step= 4.3D-01 new= 1.0D-01 + Restricting large step in mode 6 eval= 2.9D-02 step=-2.3D-01 new=-1.0D-01 + Search mode= 1 eval=-3.1D-01 grad=-1.8D-02 step=-5.7D-02 + Restricting overall step due to large component. alpha= 0.68 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.97440925 1.00937242 -0.77177203 + 2 c 6.0000 -0.96957418 0.91049230 0.59426945 + 3 c 6.0000 0.24580420 0.89428620 1.26461032 + 4 o 8.0000 0.88339950 -0.81485450 0.81985292 + 5 c 6.0000 0.92042564 -0.89759187 -0.47919052 + 6 c 6.0000 -0.19986698 -1.01173868 -1.25866609 + 7 h 1.0000 -0.17155274 1.47948190 -1.30041733 + 8 h 1.0000 -1.90198925 0.95790603 -1.30808897 + 9 h 1.0000 -1.88944195 0.75824159 1.12200655 + 10 h 1.0000 0.25894688 0.81914538 2.33127768 + 11 h 1.0000 1.07785987 1.42806622 0.85208602 + 12 h 1.0000 -0.07741214 -1.09472939 -2.32125878 + 13 h 1.0000 -1.08586841 -1.43895279 -0.84406460 + 14 h 1.0000 1.88425669 -0.81125139 -0.95527079 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 232.1303247816 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.3298538865 1.9048320155 0.4357707608 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 734.0s + + + Starting SCF solution at 734.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.234012597028 + One-electron energy = -822.579146541122 + Two-electron energy = 323.214809162463 + Nuclear repulsion energy = 232.130324781630 + + Time for solution = 16.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.841366 1.907437 -1.458438 0.002656 0.000092 -0.003201 + 2 c -1.832230 1.720581 1.123006 0.006506 -0.025079 0.006865 + 3 c 0.464503 1.689956 2.389767 -0.007955 0.013018 -0.001692 + 4 o 1.669383 -1.539852 1.549297 0.004748 -0.013015 -0.003750 + 5 c 1.739352 -1.696203 -0.905539 0.003969 0.015460 0.001298 + 6 c -0.377694 -1.911909 -2.378534 -0.008765 0.007400 -0.003625 + 7 h -0.324188 2.795815 -2.457432 -0.001063 0.000343 0.000122 + 8 h -3.594239 1.810180 -2.471930 -0.000139 0.000475 0.001637 + 9 h -3.570528 1.432869 2.120285 -0.001773 0.011111 -0.000179 + 10 h 0.489339 1.547960 4.405476 -0.001075 0.002956 -0.000867 + 11 h 2.036860 2.698654 1.610209 -0.001048 0.000488 0.000558 + 12 h -0.146288 -2.068739 -4.386543 0.000859 -0.000877 0.001284 + 13 h -2.051994 -2.719226 -1.595051 0.002616 -0.002577 -0.000423 + 14 h 3.560729 -1.533043 -1.805200 0.000465 -0.009795 0.001973 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -267.23401260 -2.6D-03 0.01217 0.00502 0.03642 0.14213 772.1 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.36962 0.00150 + 2 Stretch r2 3 2 1.38808 -0.00810 + 3 Bend a2 3 2 1 119.05163 -0.00167 + 4 Stretch r3 4 3 1.87763 0.00519 + 5 Bend a3 4 3 2 101.16069 -0.01217 + 6 Torsion xd3 4 3 2 1 -72.11930 0.01056 + 7 Stretch r4 5 4 1.30220 -0.00114 + 8 Bend a4 5 4 3 107.68522 -0.01065 + 9 Torsion xd4 5 4 3 2 56.57261 0.00682 + 10 Stretch r5 6 5 1.36955 0.00557 + 11 Bend a5 6 5 4 123.35354 0.00067 + 12 Torsion xd5 6 5 4 3 -72.89165 0.01118 + 13 Stretch rh1 7 1 1.07007 -0.00071 + 14 Bend ah1 7 1 2 121.45344 0.00035 + 15 Torsion xdh1 7 1 2 3 -26.63196 -0.00074 + 16 Stretch rh2 8 1 1.07270 -0.00072 + 17 Bend ah2 8 1 2 119.88425 -0.00153 + 18 Torsion xdh2 8 1 2 3 175.96586 0.00056 + 19 Stretch rh3 9 2 1.07137 -0.00015 + 20 Bend ah3 9 2 1 119.90210 -0.00113 + 21 Torsion xdh3 9 2 1 3 -174.48686 -0.01040 + 22 Stretch rh4 10 3 1.06939 -0.00109 + 23 Bend ah4 10 3 2 119.55626 -0.00106 + 24 Torsion xdh4 10 3 2 1 179.88825 -0.00271 + 25 Stretch rh5 11 3 1.07117 -0.00079 + 26 Bend ah5 11 3 2 119.23064 -0.00033 + 27 Torsion xdh5 11 3 2 1 30.91714 0.00090 + 28 Stretch rh6 12 6 1.07284 -0.00111 + 29 Bend ah6 12 6 5 118.47603 -0.00102 + 30 Torsion xdh6 12 6 5 4 -178.75801 0.00096 + 31 Stretch rh7 13 6 1.06743 -0.00130 + 32 Bend ah7 13 6 5 119.42354 -0.00128 + 33 Torsion xdh7 13 6 5 4 -25.67116 -0.00302 + 34 Stretch rh8 14 5 1.07846 -0.00124 + 35 Bend ah8 14 5 6 119.10955 0.00159 + 36 Torsion xdh8 14 5 6 4 -176.17957 -0.00925 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 9.8D-01 mode= 2 overlap= 3.7D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.36962 -0.19606 + 2 Stretch r2 3 2 1.38808 0.21026 + 3 Bend a2 3 2 1 119.05163 0.13452 + 4 Stretch r3 4 3 1.87763 -0.35220 + 5 Bend a3 4 3 2 101.16069 0.41434 + 6 Torsion xd3 4 3 2 1 -72.11930 -0.24218 + 7 Stretch r4 5 4 1.30220 0.23209 + 8 Bend a4 5 4 3 107.68522 0.48986 + 9 Torsion xd4 5 4 3 2 56.57261 0.10720 + 10 Stretch r5 6 5 1.36955 -0.19148 + 11 Bend a5 6 5 4 123.35354 0.13619 + 12 Torsion xd5 6 5 4 3 -72.89165 -0.20947 + 13 Stretch rh1 7 1 1.07007 0.01617 + 14 Bend ah1 7 1 2 121.45344 0.04714 + 15 Torsion xdh1 7 1 2 3 -26.63196 0.15450 + 16 Stretch rh2 8 1 1.07270 0.01406 + 17 Bend ah2 8 1 2 119.88425 0.07404 + 18 Torsion xdh2 8 1 2 3 175.96586 -0.17432 + 19 Stretch rh3 9 2 1.07137 0.01095 + 20 Bend ah3 9 2 1 119.90210 -0.00995 + 21 Torsion xdh3 9 2 1 3 -174.48686 0.14807 + 22 Stretch rh4 10 3 1.06939 0.01677 + 23 Bend ah4 10 3 2 119.55626 0.01954 + 24 Torsion xdh4 10 3 2 1 179.88825 -0.03470 + 25 Stretch rh5 11 3 1.07117 0.02347 + 26 Bend ah5 11 3 2 119.23064 -0.00135 + 27 Torsion xdh5 11 3 2 1 30.91714 0.07597 + 28 Stretch rh6 12 6 1.07284 0.01048 + 29 Bend ah6 12 6 5 118.47603 -0.04029 + 30 Torsion xdh6 12 6 5 4 -178.75801 -0.09175 + 31 Stretch rh7 13 6 1.06743 0.01390 + 32 Bend ah7 13 6 5 119.42354 0.03557 + 33 Torsion xdh7 13 6 5 4 -25.67116 0.15364 + 34 Stretch rh8 14 5 1.07846 0.01429 + 35 Bend ah8 14 5 6 119.10955 -0.04667 + 36 Torsion xdh8 14 5 6 4 -176.17957 -0.10061 + + Forcing downhill step in mode 2 eval=-6.1D-02 grad=-1.1D-03 new= 1.0D-01 + Restricting large step in mode 3 eval= 2.3D-03 step= 1.7D-01 new= 1.0D-01 + Restricting large step in mode 5 eval= 2.2D-02 step= 1.9D-01 new= 1.0D-01 + Search mode= 1 eval=-3.0D-01 grad=-2.1D-02 step=-7.1D-02 + Restricting overall step due to large component. alpha= 0.56 + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.94830274 0.99262238 -0.78790149 + 2 c 6.0000 -0.95982945 0.89948365 0.58045719 + 3 c 6.0000 0.24790307 0.88594432 1.26889215 + 4 o 8.0000 0.89084352 -0.82144480 0.82273177 + 5 c 6.0000 0.90921955 -0.88051918 -0.47412577 + 6 c 6.0000 -0.22114196 -1.00112710 -1.23464889 + 7 h 1.0000 -0.13919498 1.45871822 -1.30944165 + 8 h 1.0000 -1.87139495 0.94027313 -1.33262003 + 9 h 1.0000 -1.88284315 0.74016309 1.09985834 + 10 h 1.0000 0.24496611 0.81494541 2.33644420 + 11 h 1.0000 1.09216156 1.39270047 0.84747085 + 12 h 1.0000 -0.12313667 -1.07226461 -2.30096844 + 13 h 1.0000 -1.09681219 -1.44252935 -0.81060193 + 14 h 1.0000 1.85814015 -0.71909220 -0.96017247 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.1926426380 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1797088104 1.7381324248 0.5061861184 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 772.6s + + + Starting SCF solution at 772.7s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.234626995563 + One-electron energy = -824.672930563904 + Two-electron energy = 324.245660930338 + Nuclear repulsion energy = 233.192642638003 + + Time for solution = 18.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.792032 1.875784 -1.488918 0.002633 0.005522 -0.000761 + 2 c -1.813815 1.699778 1.096905 0.001619 -0.027592 -0.001971 + 3 c 0.468469 1.674192 2.397858 0.000061 0.009005 0.001862 + 4 o 1.683450 -1.552306 1.554738 0.004283 -0.008197 -0.000814 + 5 c 1.718176 -1.663940 -0.895968 -0.002837 0.015425 -0.002806 + 6 c -0.417898 -1.891856 -2.333148 -0.003127 0.005698 0.001270 + 7 h -0.263040 2.756578 -2.474486 -0.000705 -0.001644 0.000095 + 8 h -3.536424 1.776859 -2.518287 -0.000264 -0.000586 0.001560 + 9 h -3.558058 1.398705 2.078431 -0.001195 0.010106 0.000176 + 10 h 0.462919 1.540024 4.415239 -0.002065 0.002545 -0.000202 + 11 h 2.063886 2.631822 1.601488 -0.000588 -0.001513 -0.001724 + 12 h -0.232695 -2.026286 -4.348200 -0.000023 -0.000737 0.001012 + 13 h -2.072675 -2.725985 -1.531816 0.001241 -0.001265 -0.000662 + 14 h 3.511376 -1.358887 -1.814463 0.000966 -0.006767 0.002963 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -267.23462700 -6.1D-04 0.01638 0.00489 0.04409 0.17404 813.3 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.37157 -0.00065 + 2 Stretch r2 3 2 1.39023 -0.00151 + 3 Bend a2 3 2 1 119.16947 -0.00150 + 4 Stretch r3 4 3 1.87819 -0.00384 + 5 Bend a3 4 3 2 100.87124 -0.01352 + 6 Torsion xd3 4 3 2 1 -71.64309 0.01087 + 7 Stretch r4 5 4 1.29833 -0.00239 + 8 Bend a4 5 4 3 106.46833 -0.01638 + 9 Torsion xd4 5 4 3 2 55.35689 0.00329 + 10 Stretch r5 6 5 1.36772 0.00035 + 11 Bend a5 6 5 4 123.21176 -0.00033 + 12 Torsion xd5 6 5 4 3 -73.64435 0.00940 + 13 Stretch rh1 7 1 1.06953 -0.00130 + 14 Bend ah1 7 1 2 121.49611 0.00058 + 15 Torsion xdh1 7 1 2 3 -26.53475 0.00101 + 16 Stretch rh2 8 1 1.07311 -0.00054 + 17 Bend ah2 8 1 2 119.72762 -0.00165 + 18 Torsion xdh2 8 1 2 3 176.07520 -0.00042 + 19 Stretch rh3 9 2 1.07103 -0.00039 + 20 Bend ah3 9 2 1 120.07678 -0.00038 + 21 Torsion xdh3 9 2 1 3 -173.90046 -0.00942 + 22 Stretch rh4 10 3 1.06991 -0.00036 + 23 Bend ah4 10 3 2 119.49599 -0.00214 + 24 Torsion xdh4 10 3 2 1 179.90803 -0.00240 + 25 Stretch rh5 11 3 1.07106 -0.00050 + 26 Bend ah5 11 3 2 119.03362 -0.00136 + 27 Torsion xdh5 11 3 2 1 28.98374 -0.00181 + 28 Stretch rh6 12 6 1.07317 -0.00096 + 29 Bend ah6 12 6 5 118.87308 -0.00002 + 30 Torsion xdh6 12 6 5 4 -178.25014 0.00076 + 31 Stretch rh7 13 6 1.06839 -0.00076 + 32 Bend ah7 13 6 5 119.54538 -0.00021 + 33 Torsion xdh7 13 6 5 4 -25.05826 -0.00160 + 34 Stretch rh8 14 5 1.07831 -0.00150 + 35 Bend ah8 14 5 6 119.33072 0.00319 + 36 Torsion xdh8 14 5 6 4 -173.14760 -0.00627 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 9.8D-01 mode= 2 overlap= 1.1D-03 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.37157 -0.20838 + 2 Stretch r2 3 2 1.39023 0.22591 + 3 Bend a2 3 2 1 119.16947 0.14232 + 4 Stretch r3 4 3 1.87819 -0.37954 + 5 Bend a3 4 3 2 100.87124 0.41250 + 6 Torsion xd3 4 3 2 1 -71.64309 -0.23169 + 7 Stretch r4 5 4 1.29833 0.23770 + 8 Bend a4 5 4 3 106.46833 0.42811 + 9 Torsion xd4 5 4 3 2 55.35689 0.06979 + 10 Stretch r5 6 5 1.36772 -0.20864 + 11 Bend a5 6 5 4 123.21176 0.13362 + 12 Torsion xd5 6 5 4 3 -73.64435 -0.24065 + 13 Stretch rh1 7 1 1.06953 0.01164 + 14 Bend ah1 7 1 2 121.49611 0.05824 + 15 Torsion xdh1 7 1 2 3 -26.53475 0.18537 + 16 Stretch rh2 8 1 1.07311 0.01420 + 17 Bend ah2 8 1 2 119.72762 0.06054 + 18 Torsion xdh2 8 1 2 3 176.07520 -0.18088 + 19 Stretch rh3 9 2 1.07103 0.01013 + 20 Bend ah3 9 2 1 120.07678 -0.00184 + 21 Torsion xdh3 9 2 1 3 -173.90046 0.15882 + 22 Stretch rh4 10 3 1.06991 0.01722 + 23 Bend ah4 10 3 2 119.49599 0.00324 + 24 Torsion xdh4 10 3 2 1 179.90803 -0.02948 + 25 Stretch rh5 11 3 1.07106 0.02251 + 26 Bend ah5 11 3 2 119.03362 -0.02308 + 27 Torsion xdh5 11 3 2 1 28.98374 0.01318 + 28 Stretch rh6 12 6 1.07317 0.00860 + 29 Bend ah6 12 6 5 118.87308 -0.01714 + 30 Torsion xdh6 12 6 5 4 -178.25014 -0.07656 + 31 Stretch rh7 13 6 1.06839 0.01458 + 32 Bend ah7 13 6 5 119.54538 0.04550 + 33 Torsion xdh7 13 6 5 4 -25.05826 0.20239 + 34 Stretch rh8 14 5 1.07831 0.01017 + 35 Bend ah8 14 5 6 119.33072 -0.02694 + 36 Torsion xdh8 14 5 6 4 -173.14760 0.03110 + + Forcing downhill step in mode 2 eval=-5.2D-02 grad=-1.1D-02 new= 1.0D-01 + Restricting large step in mode 3 eval= 1.5D-03 step= 2.4D-01 new= 1.0D-01 + Restricting large step in mode 4 eval= 8.2D-03 step= 5.0D-01 new= 1.0D-01 + Search mode= 1 eval=-2.8D-01 grad=-1.9D-02 step=-6.8D-02 + Restricting overall step due to large component. alpha= 0.84 + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.93603097 1.00181352 -0.79573049 + 2 c 6.0000 -0.96026279 0.90421113 0.58442617 + 3 c 6.0000 0.23539458 0.90205334 1.27432390 + 4 o 8.0000 0.90072832 -0.83742390 0.80913710 + 5 c 6.0000 0.91607709 -0.90047101 -0.47598137 + 6 c 6.0000 -0.22803488 -1.02208279 -1.23190784 + 7 h 1.0000 -0.12356305 1.48151226 -1.30292296 + 8 h 1.0000 -1.85606620 0.97422389 -1.34813011 + 9 h 1.0000 -1.88042853 0.70609584 1.09439066 + 10 h 1.0000 0.24453461 0.81854256 2.34064388 + 11 h 1.0000 1.08269825 1.41659950 0.87003817 + 12 h 1.0000 -0.14268845 -1.10885280 -2.30031431 + 13 h 1.0000 -1.10147896 -1.45472640 -0.79234022 + 14 h 1.0000 1.84969886 -0.69362172 -0.98025875 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 232.2723826686 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0556175013 1.4239597023 0.3495717266 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 813.8s + + + Starting SCF solution at 813.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.235635070002 + One-electron energy = -822.840586351308 + Two-electron energy = 323.332568612658 + Nuclear repulsion energy = 232.272382668648 + + Time for solution = 18.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.768842 1.893153 -1.503713 0.001116 0.010672 -0.004087 + 2 c -1.814634 1.708711 1.104405 -0.000007 -0.024173 0.004457 + 3 c 0.444831 1.704634 2.408123 -0.000129 0.002704 -0.002052 + 4 o 1.702130 -1.582502 1.529047 0.000768 -0.004157 -0.003052 + 5 c 1.731135 -1.701643 -0.899474 0.001050 0.007196 0.001048 + 6 c -0.430923 -1.931456 -2.327968 -0.001150 -0.001369 0.001291 + 7 h -0.233500 2.799652 -2.462167 -0.000717 -0.000610 -0.000863 + 8 h -3.507457 1.841016 -2.547596 -0.000500 0.001201 0.001140 + 9 h -3.553495 1.334328 2.068098 -0.000565 0.008416 0.000766 + 10 h 0.462103 1.546821 4.423176 -0.000214 0.003965 -0.000444 + 11 h 2.046003 2.676985 1.644134 -0.001209 0.000834 0.001235 + 12 h -0.269642 -2.095428 -4.346964 -0.000177 -0.001329 -0.000682 + 13 h -2.081493 -2.749034 -1.497306 0.000285 -0.000207 -0.000514 + 14 h 3.495424 -1.310755 -1.852420 0.001449 -0.003143 0.001759 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -267.23563507 -1.0D-03 0.00779 0.00240 0.02981 0.06895 853.9 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38382 0.00459 + 2 Stretch r2 3 2 1.38042 -0.00013 + 3 Bend a2 3 2 1 118.90739 0.00200 + 4 Stretch r3 4 3 1.91960 0.00353 + 5 Bend a3 4 3 2 100.39967 0.00540 + 6 Torsion xd3 4 3 2 1 -71.64700 -0.00268 + 7 Stretch r4 5 4 1.28676 -0.00294 + 8 Bend a4 5 4 3 106.89156 0.00422 + 9 Torsion xd4 5 4 3 2 54.89846 0.00198 + 10 Stretch r5 6 5 1.37666 0.00107 + 11 Bend a5 6 5 4 122.87556 0.00123 + 12 Torsion xd5 6 5 4 3 -73.17123 -0.00012 + 13 Stretch rh1 7 1 1.07120 -0.00041 + 14 Bend ah1 7 1 2 121.13775 0.00127 + 15 Torsion xdh1 7 1 2 3 -26.66697 0.00021 + 16 Stretch rh2 8 1 1.07349 -0.00019 + 17 Bend ah2 8 1 2 119.76237 -0.00120 + 18 Torsion xdh2 8 1 2 3 178.11453 0.00122 + 19 Stretch rh3 9 2 1.07052 -0.00071 + 20 Bend ah3 9 2 1 120.21289 0.00066 + 21 Torsion xdh3 9 2 1 3 -172.14275 -0.00779 + 22 Stretch rh4 10 3 1.06962 -0.00075 + 23 Bend ah4 10 3 2 120.38137 -0.00004 + 24 Torsion xdh4 10 3 2 1 -179.43191 -0.00362 + 25 Stretch rh5 11 3 1.07057 -0.00102 + 26 Bend ah5 11 3 2 119.73791 0.00009 + 27 Torsion xdh5 11 3 2 1 29.09886 0.00151 + 28 Stretch rh6 12 6 1.07532 0.00077 + 29 Bend ah6 12 6 5 119.12642 0.00032 + 30 Torsion xdh6 12 6 5 4 -177.58873 0.00118 + 31 Stretch rh7 13 6 1.06925 -0.00036 + 32 Bend ah7 13 6 5 119.26779 0.00029 + 33 Torsion xdh7 13 6 5 4 -24.65085 -0.00040 + 34 Stretch rh8 14 5 1.08108 -0.00017 + 35 Bend ah8 14 5 6 118.58673 0.00243 + 36 Torsion xdh8 14 5 6 4 -170.11564 -0.00300 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 3 overlap= 5.9D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38382 -0.19185 + 2 Stretch r2 3 2 1.38042 0.22135 + 3 Bend a2 3 2 1 118.90739 0.15798 + 4 Stretch r3 4 3 1.91960 -0.38224 + 5 Bend a3 4 3 2 100.39967 0.42567 + 6 Torsion xd3 4 3 2 1 -71.64700 -0.23449 + 7 Stretch r4 5 4 1.28676 0.22496 + 8 Bend a4 5 4 3 106.89156 0.44281 + 9 Torsion xd4 5 4 3 2 54.89846 0.08248 + 10 Stretch r5 6 5 1.37666 -0.20115 + 11 Bend a5 6 5 4 122.87556 0.14292 + 12 Torsion xd5 6 5 4 3 -73.17123 -0.23678 + 13 Stretch rh1 7 1 1.07120 0.01105 + 14 Bend ah1 7 1 2 121.13775 0.05713 + 15 Torsion xdh1 7 1 2 3 -26.66697 0.14948 + 16 Stretch rh2 8 1 1.07349 0.01333 + 17 Bend ah2 8 1 2 119.76237 0.06404 + 18 Torsion xdh2 8 1 2 3 178.11453 -0.20438 + 19 Stretch rh3 9 2 1.07052 0.00763 + 20 Bend ah3 9 2 1 120.21289 0.00229 + 21 Torsion xdh3 9 2 1 3 -172.14275 0.13228 + 22 Stretch rh4 10 3 1.06962 0.01495 + 23 Bend ah4 10 3 2 120.38137 0.00331 + 24 Torsion xdh4 10 3 2 1 -179.43191 -0.05262 + 25 Stretch rh5 11 3 1.07057 0.01952 + 26 Bend ah5 11 3 2 119.73791 -0.02076 + 27 Torsion xdh5 11 3 2 1 29.09886 -0.00376 + 28 Stretch rh6 12 6 1.07532 0.01146 + 29 Bend ah6 12 6 5 119.12642 -0.03460 + 30 Torsion xdh6 12 6 5 4 -177.58873 -0.08235 + 31 Stretch rh7 13 6 1.06925 0.01310 + 32 Bend ah7 13 6 5 119.26779 0.04351 + 33 Torsion xdh7 13 6 5 4 -24.65085 0.18026 + 34 Stretch rh8 14 5 1.08108 0.01012 + 35 Bend ah8 14 5 6 118.58673 -0.01416 + 36 Torsion xdh8 14 5 6 4 -170.11564 -0.01921 + + Forcing downhill step in mode 2 eval=-3.5D-02 grad=-3.8D-03 new= 1.0D-01 + Forcing downhill step in mode 3 eval=-1.4D-03 grad=-7.8D-03 new= 1.0D-01 + Restricting large step in mode 5 eval= 1.9D-02 step= 2.2D-01 new= 1.0D-01 + Restricting large step in mode 6 eval= 2.3D-02 step=-1.1D-01 new=-1.0D-01 + Search mode= 1 eval=-3.0D-01 grad= 1.1D-03 step= 3.6D-03 + Restricting overall step due to large component. alpha= 0.79 + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90650337 0.99182834 -0.80028336 + 2 c 6.0000 -0.95103376 0.90837723 0.57947550 + 3 c 6.0000 0.23571041 0.91059665 1.28386090 + 4 o 8.0000 0.89322496 -0.82875302 0.81129094 + 5 c 6.0000 0.90136791 -0.88846698 -0.47588780 + 6 c 6.0000 -0.25110239 -1.02433644 -1.21869885 + 7 h 1.0000 -0.08877984 1.48408539 -1.29254271 + 8 h 1.0000 -1.81204402 0.94222194 -1.37727787 + 9 h 1.0000 -1.87426852 0.66891466 1.06952180 + 10 h 1.0000 0.23755160 0.81642560 2.35172263 + 11 h 1.0000 1.09644877 1.40628827 0.87664171 + 12 h 1.0000 -0.17425300 -1.09939440 -2.28825634 + 13 h 1.0000 -1.11339755 -1.46928206 -0.76441242 + 14 h 1.0000 1.80765667 -0.63063177 -1.00978029 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 232.9059095127 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1426291844 1.6565268436 0.5040699877 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 854.5s + + + Starting SCF solution at 854.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.236765307056 + One-electron energy = -824.101239311430 + Two-electron energy = 323.958564491650 + Nuclear repulsion energy = 232.905909512724 + + Time for solution = 18.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.713043 1.874284 -1.512316 0.001266 0.012275 0.001794 + 2 c -1.797193 1.716584 1.095050 0.001116 -0.021897 -0.000899 + 3 c 0.445428 1.720778 2.426145 0.001406 0.001209 -0.000738 + 4 o 1.687950 -1.566116 1.533118 -0.003396 0.000060 0.004519 + 5 c 1.703338 -1.678959 -0.899298 0.001161 0.005856 -0.002740 + 6 c -0.474515 -1.935715 -2.303007 -0.000854 -0.003566 0.000111 + 7 h -0.167770 2.804515 -2.442552 0.000676 0.000383 -0.000942 + 8 h -3.424267 1.780541 -2.602678 -0.000682 -0.001076 -0.000649 + 9 h -3.541854 1.264065 2.021103 -0.001927 0.005922 0.000409 + 10 h 0.448907 1.542821 4.444111 -0.000414 0.003054 0.001642 + 11 h 2.071988 2.657499 1.656613 0.001281 -0.000036 -0.000966 + 12 h -0.329290 -2.077554 -4.324177 0.000536 -0.000365 -0.000487 + 13 h -2.104016 -2.776540 -1.444530 -0.000556 -0.000767 0.000845 + 14 h 3.415976 -1.191721 -1.908208 0.000390 -0.001052 -0.001899 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -267.23676531 -1.1D-03 0.00578 0.00218 0.04025 0.11856 893.6 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38300 0.00054 + 2 Stretch r2 3 2 1.38005 -0.00023 + 3 Bend a2 3 2 1 118.77862 -0.00279 + 4 Stretch r3 4 3 1.91859 -0.00117 + 5 Bend a3 4 3 2 99.64410 0.00135 + 6 Torsion xd3 4 3 2 1 -70.90217 -0.00437 + 7 Stretch r4 5 4 1.28859 0.00416 + 8 Bend a4 5 4 3 106.87104 0.00371 + 9 Torsion xd4 5 4 3 2 54.10719 -0.00438 + 10 Stretch r5 6 5 1.37783 0.00094 + 11 Bend a5 6 5 4 122.53472 -0.00285 + 12 Torsion xd5 6 5 4 3 -74.13528 -0.00482 + 13 Stretch rh1 7 1 1.07392 0.00112 + 14 Bend ah1 7 1 2 120.62905 0.00052 + 15 Torsion xdh1 7 1 2 3 -27.85121 0.00004 + 16 Stretch rh2 8 1 1.07489 0.00097 + 17 Bend ah2 8 1 2 120.37298 0.00009 + 18 Torsion xdh2 8 1 2 3 176.90108 -0.00097 + 19 Stretch rh3 9 2 1.07231 0.00052 + 20 Bend ah3 9 2 1 119.81012 -0.00018 + 21 Torsion xdh3 9 2 1 3 -169.11079 -0.00578 + 22 Stretch rh4 10 3 1.07201 0.00137 + 23 Bend ah4 10 3 2 120.64845 -0.00026 + 24 Torsion xdh4 10 3 2 1 -178.08280 -0.00296 + 25 Stretch rh5 11 3 1.07350 0.00138 + 26 Bend ah5 11 3 2 119.77678 -0.00009 + 27 Torsion xdh5 11 3 2 1 28.07964 -0.00076 + 28 Stretch rh6 12 6 1.07494 0.00055 + 29 Bend ah6 12 6 5 118.91455 -0.00051 + 30 Torsion xdh6 12 6 5 4 -178.08601 0.00034 + 31 Stretch rh7 13 6 1.07140 0.00112 + 32 Bend ah7 13 6 5 119.04852 -0.00056 + 33 Torsion xdh7 13 6 5 4 -24.52511 -0.00025 + 34 Stretch rh8 14 5 1.08300 0.00101 + 35 Bend ah8 14 5 6 117.23658 -0.00154 + 36 Torsion xdh8 14 5 6 4 -167.86152 -0.00130 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 3 overlap= 5.3D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38300 -0.19292 + 2 Stretch r2 3 2 1.38005 0.22166 + 3 Bend a2 3 2 1 118.77862 0.15586 + 4 Stretch r3 4 3 1.91859 -0.38381 + 5 Bend a3 4 3 2 99.64410 0.43191 + 6 Torsion xd3 4 3 2 1 -70.90217 -0.24506 + 7 Stretch r4 5 4 1.28859 0.22672 + 8 Bend a4 5 4 3 106.87104 0.44135 + 9 Torsion xd4 5 4 3 2 54.10719 0.08928 + 10 Stretch r5 6 5 1.37783 -0.20204 + 11 Bend a5 6 5 4 122.53472 0.14414 + 12 Torsion xd5 6 5 4 3 -74.13528 -0.22601 + 13 Stretch rh1 7 1 1.07392 0.00973 + 14 Bend ah1 7 1 2 120.62905 0.06392 + 15 Torsion xdh1 7 1 2 3 -27.85121 0.16623 + 16 Stretch rh2 8 1 1.07489 0.01285 + 17 Bend ah2 8 1 2 120.37298 0.05619 + 18 Torsion xdh2 8 1 2 3 176.90108 -0.18846 + 19 Stretch rh3 9 2 1.07231 0.00695 + 20 Bend ah3 9 2 1 119.81012 0.00715 + 21 Torsion xdh3 9 2 1 3 -169.11079 0.09039 + 22 Stretch rh4 10 3 1.07201 0.01419 + 23 Bend ah4 10 3 2 120.64845 -0.00083 + 24 Torsion xdh4 10 3 2 1 -178.08280 -0.07082 + 25 Stretch rh5 11 3 1.07350 0.01850 + 26 Bend ah5 11 3 2 119.77678 -0.02168 + 27 Torsion xdh5 11 3 2 1 28.07964 0.00919 + 28 Stretch rh6 12 6 1.07494 0.01151 + 29 Bend ah6 12 6 5 118.91455 -0.03198 + 30 Torsion xdh6 12 6 5 4 -178.08601 -0.07557 + 31 Stretch rh7 13 6 1.07140 0.01221 + 32 Bend ah7 13 6 5 119.04852 0.04585 + 33 Torsion xdh7 13 6 5 4 -24.52511 0.17897 + 34 Stretch rh8 14 5 1.08300 0.00911 + 35 Bend ah8 14 5 6 117.23658 0.00151 + 36 Torsion xdh8 14 5 6 4 -167.86152 -0.04834 + + Forcing downhill step in mode 2 eval=-2.5D-02 grad= 1.6D-04 new=-1.0D-01 + Forcing downhill step in mode 3 eval=-4.9D-03 grad=-6.4D-03 new= 1.0D-01 + Restricting large step in mode 4 eval= 5.8D-03 step= 4.7D-01 new= 1.0D-01 + Search mode= 1 eval=-3.0D-01 grad= 4.2D-03 step= 1.4D-02 + Restricting overall step due to large component. alpha= 0.57 + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.92680041 1.00327870 -0.80393707 + 2 c 6.0000 -0.95270890 0.92349828 0.57750383 + 3 c 6.0000 0.23523370 0.91724093 1.27780026 + 4 o 8.0000 0.89184513 -0.82945903 0.81667522 + 5 c 6.0000 0.90117595 -0.89516334 -0.46311684 + 6 c 6.0000 -0.24236048 -1.02229712 -1.21984391 + 7 h 1.0000 -0.11141634 1.49039892 -1.30305518 + 8 h 1.0000 -1.83692739 0.96209178 -1.37173019 + 9 h 1.0000 -1.85747447 0.64509841 1.07916576 + 10 h 1.0000 0.24346378 0.81646141 2.34339567 + 11 h 1.0000 1.10268807 1.39116746 0.86327924 + 12 h 1.0000 -0.15235258 -1.09838964 -2.28786039 + 13 h 1.0000 -1.11359899 -1.46067074 -0.77972715 + 14 h 1.0000 1.81981080 -0.65538261 -0.98317542 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 232.6745578328 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.2922076474 1.9170278624 0.5747256555 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 894.3s + + + Starting SCF solution at 894.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.237224695605 + One-electron energy = -823.616885926863 + Two-electron energy = 323.705103398427 + Nuclear repulsion energy = 232.674557832831 + + Time for solution = 18.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.751399 1.895922 -1.519221 -0.002632 0.011294 -0.001156 + 2 c -1.800359 1.745159 1.091324 0.001500 -0.016345 -0.000762 + 3 c 0.444527 1.733334 2.414692 -0.000814 0.001639 0.001142 + 4 o 1.685343 -1.567450 1.543292 -0.000275 0.000476 -0.003298 + 5 c 1.702976 -1.691613 -0.875164 -0.001214 0.005033 0.004038 + 6 c -0.457995 -1.931861 -2.305171 0.000699 -0.003983 0.000550 + 7 h -0.210546 2.816446 -2.462417 0.000334 -0.000435 -0.000581 + 8 h -3.471289 1.818090 -2.592194 -0.000037 0.000724 -0.000366 + 9 h -3.510118 1.219059 2.039328 0.000255 0.003446 0.000997 + 10 h 0.460080 1.542888 4.428376 -0.000031 0.002518 0.000635 + 11 h 2.083778 2.628925 1.631361 0.000972 -0.002430 -0.001256 + 12 h -0.287905 -2.075655 -4.323429 0.000344 -0.000345 -0.000230 + 13 h -2.104397 -2.760267 -1.473471 0.000265 -0.000188 0.000127 + 14 h 3.438944 -1.238494 -1.857932 0.000633 -0.001403 0.000157 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -267.23722470 -4.6D-04 0.00894 0.00256 0.02374 0.05004 935.3 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38398 0.00272 + 2 Stretch r2 3 2 1.37901 0.00144 + 3 Bend a2 3 2 1 119.40816 0.00369 + 4 Stretch r3 4 3 1.92217 0.00020 + 5 Bend a3 4 3 2 100.16983 0.00894 + 6 Torsion xd3 4 3 2 1 -70.92881 -0.00488 + 7 Stretch r4 5 4 1.28151 -0.00459 + 8 Bend a4 5 4 3 106.77740 0.00632 + 9 Torsion xd4 5 4 3 2 54.17392 -0.00118 + 10 Stretch r5 6 5 1.37713 -0.00091 + 11 Bend a5 6 5 4 123.19207 0.00094 + 12 Torsion xd5 6 5 4 3 -73.61876 -0.00414 + 13 Stretch rh1 7 1 1.07297 0.00033 + 14 Bend ah1 7 1 2 120.31261 0.00049 + 15 Torsion xdh1 7 1 2 3 -27.97252 0.00053 + 16 Stretch rh2 8 1 1.07351 0.00020 + 17 Bend ah2 8 1 2 120.65445 0.00038 + 18 Torsion xdh2 8 1 2 3 177.04094 0.00065 + 19 Stretch rh3 9 2 1.07134 -0.00064 + 20 Bend ah3 9 2 1 119.87996 0.00137 + 21 Torsion xdh3 9 2 1 3 -166.07883 -0.00306 + 22 Stretch rh4 10 3 1.07038 0.00039 + 23 Bend ah4 10 3 2 120.83759 0.00010 + 24 Torsion xdh4 10 3 2 1 -177.50795 -0.00236 + 25 Stretch rh5 11 3 1.07187 0.00020 + 26 Bend ah5 11 3 2 119.91824 0.00014 + 27 Torsion xdh5 11 3 2 1 27.19953 -0.00269 + 28 Stretch rh6 12 6 1.07450 0.00028 + 29 Bend ah6 12 6 5 118.89205 -0.00032 + 30 Torsion xdh6 12 6 5 4 -178.32734 0.00033 + 31 Stretch rh7 13 6 1.07001 -0.00009 + 32 Bend ah7 13 6 5 119.20419 -0.00028 + 33 Torsion xdh7 13 6 5 4 -24.85573 -0.00020 + 34 Stretch rh8 14 5 1.08252 0.00015 + 35 Bend ah8 14 5 6 117.45998 0.00050 + 36 Torsion xdh8 14 5 6 4 -168.26555 -0.00141 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 9.9D-01 mode= 3 overlap= 8.9D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38398 -0.19361 + 2 Stretch r2 3 2 1.37901 0.22431 + 3 Bend a2 3 2 1 119.40816 0.13688 + 4 Stretch r3 4 3 1.92217 -0.38862 + 5 Bend a3 4 3 2 100.16983 0.41571 + 6 Torsion xd3 4 3 2 1 -70.92881 -0.24090 + 7 Stretch r4 5 4 1.28151 0.23409 + 8 Bend a4 5 4 3 106.77740 0.44438 + 9 Torsion xd4 5 4 3 2 54.17392 0.09234 + 10 Stretch r5 6 5 1.37713 -0.20134 + 11 Bend a5 6 5 4 123.19207 0.12124 + 12 Torsion xd5 6 5 4 3 -73.61876 -0.24554 + 13 Stretch rh1 7 1 1.07297 0.01044 + 14 Bend ah1 7 1 2 120.31261 0.07834 + 15 Torsion xdh1 7 1 2 3 -27.97252 0.17410 + 16 Stretch rh2 8 1 1.07351 0.01490 + 17 Bend ah2 8 1 2 120.65445 0.04258 + 18 Torsion xdh2 8 1 2 3 177.04094 -0.18930 + 19 Stretch rh3 9 2 1.07134 0.00778 + 20 Bend ah3 9 2 1 119.87996 0.00659 + 21 Torsion xdh3 9 2 1 3 -166.07883 -0.04884 + 22 Stretch rh4 10 3 1.07038 0.01644 + 23 Bend ah4 10 3 2 120.83759 -0.00925 + 24 Torsion xdh4 10 3 2 1 -177.50795 -0.09587 + 25 Stretch rh5 11 3 1.07187 0.02049 + 26 Bend ah5 11 3 2 119.91824 -0.02786 + 27 Torsion xdh5 11 3 2 1 27.19953 0.04661 + 28 Stretch rh6 12 6 1.07450 0.01194 + 29 Bend ah6 12 6 5 118.89205 -0.02934 + 30 Torsion xdh6 12 6 5 4 -178.32734 -0.06320 + 31 Stretch rh7 13 6 1.07001 0.01363 + 32 Bend ah7 13 6 5 119.20419 0.03902 + 33 Torsion xdh7 13 6 5 4 -24.85573 0.19461 + 34 Stretch rh8 14 5 1.08252 0.00875 + 35 Bend ah8 14 5 6 117.45998 -0.00406 + 36 Torsion xdh8 14 5 6 4 -168.26555 -0.02765 + + Forcing downhill step in mode 2 eval=-1.9D-02 grad=-5.1D-03 new= 1.0D-01 + Forcing downhill step in mode 3 eval=-1.1D-02 grad= 1.5D-03 new=-1.0D-01 + Restricting large step in mode 4 eval= 1.2D-02 step=-2.1D-01 new=-1.0D-01 + Search mode= 1 eval=-3.0D-01 grad= 8.3D-03 step= 2.8D-02 + Restricting overall step due to large component. alpha= 0.71 + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.91860726 1.00275766 -0.80130173 + 2 c 6.0000 -0.95319384 0.92558457 0.57335511 + 3 c 6.0000 0.24079144 0.92308807 1.27503726 + 4 o 8.0000 0.88366264 -0.81896185 0.82530916 + 5 c 6.0000 0.89616640 -0.89626325 -0.46406314 + 6 c 6.0000 -0.24693096 -1.01552413 -1.21390774 + 7 h 1.0000 -0.10191496 1.49600497 -1.29206538 + 8 h 1.0000 -1.82323490 0.94387962 -1.37647152 + 9 h 1.0000 -1.85110267 0.59829288 1.06082010 + 10 h 1.0000 0.25012074 0.81157540 2.33959614 + 11 h 1.0000 1.09852896 1.42056702 0.86692828 + 12 h 1.0000 -0.16066827 -1.09142070 -2.28187588 + 13 h 1.0000 -1.12750366 -1.43624168 -0.77286275 + 14 h 1.0000 1.81446422 -0.67546517 -0.99312406 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 232.9643128107 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.3656194981 2.1795250441 0.6956775266 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 935.8s + + + Starting SCF solution at 935.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.237627545683 + One-electron energy = -824.202583244385 + Two-electron energy = 324.000642888013 + Nuclear repulsion energy = 232.964312810689 + + Time for solution = 19.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.735916 1.894937 -1.514241 -0.000686 0.007128 0.001512 + 2 c -1.801275 1.749101 1.083484 0.000393 -0.013123 -0.004011 + 3 c 0.455030 1.744384 2.409471 0.000883 0.005302 0.001116 + 4 o 1.669880 -1.547613 1.559608 -0.001404 -0.002506 0.003962 + 5 c 1.693509 -1.693692 -0.876952 -0.000876 0.005132 -0.002712 + 6 c -0.466632 -1.919062 -2.293953 0.001406 -0.000729 0.001484 + 7 h -0.192591 2.827039 -2.441650 0.000652 -0.000374 0.000267 + 8 h -3.445414 1.783674 -2.601154 -0.000327 -0.000130 -0.000091 + 9 h -3.498077 1.130610 2.004659 -0.000924 0.001255 0.000089 + 10 h 0.472660 1.533655 4.421196 0.000134 0.001792 0.000620 + 11 h 2.075919 2.684482 1.638257 0.000899 -0.001685 -0.000827 + 12 h -0.303619 -2.062486 -4.312120 0.000452 -0.000054 0.000130 + 13 h -2.130673 -2.714103 -1.460499 -0.000810 -0.000108 0.000430 + 14 h 3.428840 -1.276444 -1.876732 0.000210 -0.001901 -0.001969 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -267.23762755 -4.0D-04 0.00298 0.00130 0.02335 0.08866 978.0 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.37726 -0.00132 + 2 Stretch r2 3 2 1.38491 0.00189 + 3 Bend a2 3 2 1 118.95734 -0.00072 + 4 Stretch r3 4 3 1.91057 -0.00051 + 5 Bend a3 4 3 2 99.93175 -0.00208 + 6 Torsion xd3 4 3 2 1 -71.33629 -0.00285 + 7 Stretch r4 5 4 1.29175 0.00250 + 8 Bend a4 5 4 3 107.02433 -0.00145 + 9 Torsion xd4 5 4 3 2 54.43719 -0.00170 + 10 Stretch r5 6 5 1.37228 -0.00191 + 11 Bend a5 6 5 4 122.85766 -0.00298 + 12 Torsion xd5 6 5 4 3 -73.26584 0.00067 + 13 Stretch rh1 7 1 1.07291 0.00020 + 14 Bend ah1 7 1 2 120.09453 -0.00046 + 15 Torsion xdh1 7 1 2 3 -28.31673 0.00059 + 16 Stretch rh2 8 1 1.07361 0.00033 + 17 Bend ah2 8 1 2 120.69651 -0.00012 + 18 Torsion xdh2 8 1 2 3 176.08356 -0.00009 + 19 Stretch rh3 9 2 1.07284 0.00043 + 20 Bend ah3 9 2 1 119.44740 -0.00021 + 21 Torsion xdh3 9 2 1 3 -163.04687 -0.00139 + 22 Stretch rh4 10 3 1.07042 0.00043 + 23 Bend ah4 10 3 2 120.76978 0.00026 + 24 Torsion xdh4 10 3 2 1 -176.71254 -0.00169 + 25 Stretch rh5 11 3 1.07226 0.00025 + 26 Bend ah5 11 3 2 119.73430 0.00029 + 27 Torsion xdh5 11 3 2 1 28.75186 -0.00191 + 28 Stretch rh6 12 6 1.07413 -0.00009 + 29 Bend ah6 12 6 5 118.85077 -0.00049 + 30 Torsion xdh6 12 6 5 4 -178.98251 0.00008 + 31 Stretch rh7 13 6 1.07095 0.00089 + 32 Bend ah7 13 6 5 119.60541 0.00002 + 33 Torsion xdh7 13 6 5 4 -24.69620 0.00024 + 34 Stretch rh8 14 5 1.08256 0.00075 + 35 Bend ah8 14 5 6 117.21171 -0.00172 + 36 Torsion xdh8 14 5 6 4 -168.44908 -0.00203 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 3 overlap= 4.3D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.37726 -0.19027 + 2 Stretch r2 3 2 1.38491 0.22173 + 3 Bend a2 3 2 1 118.95734 0.13554 + 4 Stretch r3 4 3 1.91057 -0.39169 + 5 Bend a3 4 3 2 99.93175 0.41886 + 6 Torsion xd3 4 3 2 1 -71.33629 -0.23323 + 7 Stretch r4 5 4 1.29175 0.22874 + 8 Bend a4 5 4 3 107.02433 0.45238 + 9 Torsion xd4 5 4 3 2 54.43719 0.09868 + 10 Stretch r5 6 5 1.37228 -0.19783 + 11 Bend a5 6 5 4 122.85766 0.12684 + 12 Torsion xd5 6 5 4 3 -73.26584 -0.24389 + 13 Stretch rh1 7 1 1.07291 0.01028 + 14 Bend ah1 7 1 2 120.09453 0.07524 + 15 Torsion xdh1 7 1 2 3 -28.31673 0.15769 + 16 Stretch rh2 8 1 1.07361 0.01419 + 17 Bend ah2 8 1 2 120.69651 0.04468 + 18 Torsion xdh2 8 1 2 3 176.08356 -0.20201 + 19 Stretch rh3 9 2 1.07284 0.00716 + 20 Bend ah3 9 2 1 119.44740 0.00278 + 21 Torsion xdh3 9 2 1 3 -163.04687 -0.01125 + 22 Stretch rh4 10 3 1.07042 0.01566 + 23 Bend ah4 10 3 2 120.76978 -0.00930 + 24 Torsion xdh4 10 3 2 1 -176.71254 -0.08562 + 25 Stretch rh5 11 3 1.07226 0.02017 + 26 Bend ah5 11 3 2 119.73430 -0.02911 + 27 Torsion xdh5 11 3 2 1 28.75186 0.06391 + 28 Stretch rh6 12 6 1.07413 0.01234 + 29 Bend ah6 12 6 5 118.85077 -0.03110 + 30 Torsion xdh6 12 6 5 4 -178.98251 -0.07141 + 31 Stretch rh7 13 6 1.07095 0.01209 + 32 Bend ah7 13 6 5 119.60541 0.04238 + 33 Torsion xdh7 13 6 5 4 -24.69620 0.18909 + 34 Stretch rh8 14 5 1.08256 0.00761 + 35 Bend ah8 14 5 6 117.21171 -0.00108 + 36 Torsion xdh8 14 5 6 4 -168.44908 -0.02791 + + Forcing downhill step in mode 2 eval=-1.6D-02 grad=-3.9D-03 new= 1.0D-01 + Forcing downhill step in mode 3 eval=-1.3D-02 grad= 2.9D-03 new=-1.0D-01 + Restricting large step in mode 4 eval= 1.1D-02 step= 1.3D-01 new= 1.0D-01 + Search mode= 1 eval=-3.1D-01 grad= 4.0D-04 step= 1.3D-03 + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.92389154 0.99390479 -0.79503660 + 2 c 6.0000 -0.95024071 0.94971836 0.58308447 + 3 c 6.0000 0.24447608 0.92391232 1.28078865 + 4 o 8.0000 0.88113087 -0.81092900 0.81809871 + 5 c 6.0000 0.88555450 -0.89391183 -0.46701877 + 6 c 6.0000 -0.24945761 -1.02795483 -1.23351963 + 7 h 1.0000 -0.10096941 1.45586720 -1.30454866 + 8 h 1.0000 -1.83113221 0.94886496 -1.36616704 + 9 h 1.0000 -1.84532903 0.63114555 1.08054621 + 10 h 1.0000 0.25401565 0.80352790 2.34362706 + 11 h 1.0000 1.10290107 1.42318184 0.87712985 + 12 h 1.0000 -0.15125632 -1.09968307 -2.30098768 + 13 h 1.0000 -1.12738830 -1.46188073 -0.80375387 + 14 h 1.0000 1.81216484 -0.64789005 -0.96686888 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 232.7375873062 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.5104626047 2.3427207288 0.5925338273 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 978.5s + + + Starting SCF solution at 978.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.237938959294 + One-electron energy = -823.729868629195 + Two-electron energy = 323.754342363665 + Nuclear repulsion energy = 232.737587306237 + + Time for solution = 17.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.745902 1.878208 -1.502401 -0.001983 0.003893 0.001728 + 2 c -1.795695 1.794707 1.101870 0.002528 -0.006326 -0.000317 + 3 c 0.461993 1.745941 2.420340 -0.002178 0.003932 0.002161 + 4 o 1.665096 -1.532434 1.545982 0.003449 -0.001050 -0.002451 + 5 c 1.673455 -1.689248 -0.882537 -0.002732 0.003016 0.001524 + 6 c -0.471407 -1.942553 -2.331014 -0.002681 -0.001641 -0.003994 + 7 h -0.190805 2.751190 -2.465239 0.000801 -0.002178 -0.000414 + 8 h -3.460338 1.793095 -2.581681 0.000362 0.000766 -0.000429 + 9 h -3.487166 1.192692 2.041936 0.000254 0.000662 0.000390 + 10 h 0.480020 1.518448 4.428813 0.000263 0.001423 0.000027 + 11 h 2.084181 2.689424 1.657535 0.000112 -0.001127 -0.000803 + 12 h -0.285833 -2.078100 -4.348236 0.000081 -0.000704 -0.000316 + 13 h -2.130455 -2.762554 -1.518875 0.000527 -0.000032 -0.000479 + 14 h 3.424495 -1.224335 -1.827117 0.001197 -0.000637 0.003372 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -267.23793896 -3.1D-04 0.00781 0.00193 0.02747 0.07537 1017.8 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.37908 -0.00082 + 2 Stretch r2 3 2 1.38376 -0.00224 + 3 Bend a2 3 2 1 119.20644 0.00082 + 4 Stretch r3 4 3 1.90502 0.00147 + 5 Bend a3 4 3 2 100.54821 -0.00013 + 6 Torsion xd3 4 3 2 1 -68.87671 0.00235 + 7 Stretch r4 5 4 1.28780 -0.00012 + 8 Bend a4 5 4 3 107.58997 0.00224 + 9 Torsion xd4 5 4 3 2 53.73680 0.00216 + 10 Stretch r5 6 5 1.37613 0.00461 + 11 Bend a5 6 5 4 124.00592 0.00781 + 12 Torsion xd5 6 5 4 3 -73.78445 -0.00122 + 13 Stretch rh1 7 1 1.07248 -0.00013 + 14 Bend ah1 7 1 2 120.21256 0.00052 + 15 Torsion xdh1 7 1 2 3 -28.88591 0.00213 + 16 Stretch rh2 8 1 1.07299 -0.00011 + 17 Bend ah2 8 1 2 120.95801 0.00065 + 18 Torsion xdh2 8 1 2 3 175.89116 0.00067 + 19 Stretch rh3 9 2 1.07245 -0.00023 + 20 Bend ah3 9 2 1 119.27479 0.00058 + 21 Torsion xdh3 9 2 1 3 -160.97272 -0.00052 + 22 Stretch rh4 10 3 1.06968 -0.00013 + 23 Bend ah4 10 3 2 120.71595 0.00035 + 24 Torsion xdh4 10 3 2 1 -174.62291 -0.00129 + 25 Stretch rh5 11 3 1.07196 -0.00013 + 26 Bend ah5 11 3 2 119.52763 -0.00027 + 27 Torsion xdh5 11 3 2 1 31.58219 -0.00127 + 28 Stretch rh6 12 6 1.07437 0.00037 + 29 Bend ah6 12 6 5 118.98178 0.00000 + 30 Torsion xdh6 12 6 5 4 -179.40394 0.00064 + 31 Stretch rh7 13 6 1.06946 -0.00061 + 32 Bend ah7 13 6 5 119.52232 0.00017 + 33 Torsion xdh7 13 6 5 4 -25.09064 -0.00031 + 34 Stretch rh8 14 5 1.08120 -0.00068 + 35 Bend ah8 14 5 6 118.13282 0.00383 + 36 Torsion xdh8 14 5 6 4 -167.36555 -0.00043 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 3 overlap= 4.0D-03 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.37908 -0.19033 + 2 Stretch r2 3 2 1.38376 0.22174 + 3 Bend a2 3 2 1 119.20644 0.13523 + 4 Stretch r3 4 3 1.90502 -0.39137 + 5 Bend a3 4 3 2 100.54821 0.41829 + 6 Torsion xd3 4 3 2 1 -68.87671 -0.23598 + 7 Stretch r4 5 4 1.28780 0.22890 + 8 Bend a4 5 4 3 107.58997 0.45183 + 9 Torsion xd4 5 4 3 2 53.73680 0.09946 + 10 Stretch r5 6 5 1.37613 -0.19804 + 11 Bend a5 6 5 4 124.00592 0.12556 + 12 Torsion xd5 6 5 4 3 -73.78445 -0.24326 + 13 Stretch rh1 7 1 1.07248 0.01031 + 14 Bend ah1 7 1 2 120.21256 0.07513 + 15 Torsion xdh1 7 1 2 3 -28.88591 0.15853 + 16 Stretch rh2 8 1 1.07299 0.01421 + 17 Bend ah2 8 1 2 120.95801 0.04437 + 18 Torsion xdh2 8 1 2 3 175.89116 -0.20160 + 19 Stretch rh3 9 2 1.07245 0.00717 + 20 Bend ah3 9 2 1 119.27479 0.00303 + 21 Torsion xdh3 9 2 1 3 -160.97272 -0.01366 + 22 Stretch rh4 10 3 1.06968 0.01569 + 23 Bend ah4 10 3 2 120.71595 -0.00927 + 24 Torsion xdh4 10 3 2 1 -174.62291 -0.08803 + 25 Stretch rh5 11 3 1.07196 0.02018 + 26 Bend ah5 11 3 2 119.52763 -0.02887 + 27 Torsion xdh5 11 3 2 1 31.58219 0.06066 + 28 Stretch rh6 12 6 1.07437 0.01233 + 29 Bend ah6 12 6 5 118.98178 -0.03127 + 30 Torsion xdh6 12 6 5 4 -179.40394 -0.07086 + 31 Stretch rh7 13 6 1.06946 0.01215 + 32 Bend ah7 13 6 5 119.52232 0.04244 + 33 Torsion xdh7 13 6 5 4 -25.09064 0.18954 + 34 Stretch rh8 14 5 1.08120 0.00768 + 35 Bend ah8 14 5 6 118.13282 -0.00211 + 36 Torsion xdh8 14 5 6 4 -167.36555 -0.02934 + + Forcing downhill step in mode 2 eval=-1.5D-02 grad= 1.0D-03 new=-1.0D-01 + Forcing downhill step in mode 3 eval=-9.9D-03 grad=-3.3D-03 new= 1.0D-01 + Restricting large step in mode 4 eval= 5.2D-03 step=-3.6D-01 new=-1.0D-01 + Search mode= 1 eval=-3.1D-01 grad= 3.7D-04 step= 1.2D-03 + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.91381321 0.99296970 -0.81510769 + 2 c 6.0000 -0.95270765 0.94630940 0.56710186 + 3 c 6.0000 0.24198491 0.90810423 1.27011622 + 4 o 8.0000 0.88759193 -0.80307974 0.81811000 + 5 c 6.0000 0.90261522 -0.88875210 -0.46210892 + 6 c 6.0000 -0.25112850 -1.01001781 -1.19422349 + 7 h 1.0000 -0.10001112 1.48374412 -1.31393632 + 8 h 1.0000 -1.81626474 0.93868937 -1.39301894 + 9 h 1.0000 -1.84570473 0.60358395 1.05206984 + 10 h 1.0000 0.24218685 0.75598235 2.32897446 + 11 h 1.0000 1.09710409 1.43421720 0.89357667 + 12 h 1.0000 -0.17934691 -1.08070826 -2.26365133 + 13 h 1.0000 -1.12274875 -1.43054608 -0.73784702 + 14 h 1.0000 1.81082049 -0.66262293 -1.00468149 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.6786446675 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.2312032338 2.4743739009 0.5688713313 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1018.3s + + + Starting SCF solution at 1018.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238135057079 + One-electron energy = -825.585132189119 + Two-electron energy = 324.668352464508 + Nuclear repulsion energy = 233.678644667532 + + Time for solution = 17.2s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.726857 1.876441 -1.540330 -0.001888 0.004124 -0.002489 + 2 c -1.800356 1.788265 1.071667 -0.000877 -0.006550 0.000079 + 3 c 0.457285 1.716068 2.400172 0.001615 0.000998 -0.000889 + 4 o 1.677306 -1.517601 1.546004 -0.004281 -0.001768 -0.005555 + 5 c 1.705695 -1.679498 -0.873259 0.002070 0.004882 0.006028 + 6 c -0.474564 -1.908657 -2.256755 0.001935 -0.001796 0.005495 + 7 h -0.188994 2.803870 -2.482980 0.000080 -0.000376 -0.000341 + 8 h -3.432243 1.773866 -2.632424 0.000703 0.000493 -0.000531 + 9 h -3.487876 1.140608 1.988124 0.000330 0.000503 0.000295 + 10 h 0.457667 1.428600 4.401124 0.000616 -0.000532 -0.000281 + 11 h 2.073226 2.710278 1.688615 0.000002 -0.000120 0.000047 + 12 h -0.338917 -2.042242 -4.277681 0.000866 0.001234 0.000139 + 13 h -2.121687 -2.703340 -1.394329 -0.000326 0.000620 0.000602 + 14 h 3.421955 -1.252176 -1.898573 -0.000847 -0.001713 -0.002597 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -267.23813506 -2.0D-04 0.00981 0.00272 0.04071 0.12466 1058.7 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38354 0.00347 + 2 Stretch r2 3 2 1.38671 0.00289 + 3 Bend a2 3 2 1 118.89360 0.00147 + 4 Stretch r3 4 3 1.88395 -0.00251 + 5 Bend a3 4 3 2 101.45663 0.00096 + 6 Torsion xd3 4 3 2 1 -68.48691 -0.00459 + 7 Stretch r4 5 4 1.28317 -0.00981 + 8 Bend a4 5 4 3 107.69972 -0.00272 + 9 Torsion xd4 5 4 3 2 53.58511 -0.00156 + 10 Stretch r5 6 5 1.37179 -0.00542 + 11 Bend a5 6 5 4 121.90541 -0.00781 + 12 Torsion xd5 6 5 4 3 -72.69517 0.00113 + 13 Stretch rh1 7 1 1.07330 0.00005 + 14 Bend ah1 7 1 2 120.06962 0.00038 + 15 Torsion xdh1 7 1 2 3 -31.34307 0.00034 + 16 Stretch rh2 8 1 1.07301 -0.00033 + 17 Bend ah2 8 1 2 120.84522 0.00092 + 18 Torsion xdh2 8 1 2 3 174.72578 0.00039 + 19 Stretch rh3 9 2 1.07243 -0.00030 + 20 Bend ah3 9 2 1 119.07579 0.00051 + 21 Torsion xdh3 9 2 1 3 -158.95259 -0.00034 + 22 Stretch rh4 10 3 1.06973 -0.00020 + 23 Bend ah4 10 3 2 120.39059 0.00063 + 24 Torsion xdh4 10 3 2 1 -172.78163 0.00055 + 25 Stretch rh5 11 3 1.07229 -0.00007 + 26 Bend ah5 11 3 2 119.70284 0.00008 + 27 Torsion xdh5 11 3 2 1 34.17036 -0.00007 + 28 Stretch rh6 12 6 1.07416 -0.00016 + 29 Bend ah6 12 6 5 118.74763 -0.00102 + 30 Torsion xdh6 12 6 5 4 -179.82993 -0.00110 + 31 Stretch rh7 13 6 1.06997 0.00028 + 32 Bend ah7 13 6 5 119.48789 -0.00029 + 33 Torsion xdh7 13 6 5 4 -25.13078 0.00078 + 34 Stretch rh8 14 5 1.08183 0.00023 + 35 Bend ah8 14 5 6 117.18597 -0.00287 + 36 Torsion xdh8 14 5 6 4 -167.66988 -0.00175 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 2 overlap= 1.0D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38354 -0.19011 + 2 Stretch r2 3 2 1.38671 0.22158 + 3 Bend a2 3 2 1 118.89360 0.13408 + 4 Stretch r3 4 3 1.88395 -0.39382 + 5 Bend a3 4 3 2 101.45663 0.42053 + 6 Torsion xd3 4 3 2 1 -68.48691 -0.23325 + 7 Stretch r4 5 4 1.28317 0.22949 + 8 Bend a4 5 4 3 107.69972 0.45297 + 9 Torsion xd4 5 4 3 2 53.58511 0.09947 + 10 Stretch r5 6 5 1.37179 -0.19751 + 11 Bend a5 6 5 4 121.90541 0.12249 + 12 Torsion xd5 6 5 4 3 -72.69517 -0.24055 + 13 Stretch rh1 7 1 1.07330 0.01039 + 14 Bend ah1 7 1 2 120.06962 0.07464 + 15 Torsion xdh1 7 1 2 3 -31.34307 0.15112 + 16 Stretch rh2 8 1 1.07301 0.01425 + 17 Bend ah2 8 1 2 120.84522 0.04392 + 18 Torsion xdh2 8 1 2 3 174.72578 -0.20516 + 19 Stretch rh3 9 2 1.07243 0.00720 + 20 Bend ah3 9 2 1 119.07579 0.00236 + 21 Torsion xdh3 9 2 1 3 -158.95259 -0.00761 + 22 Stretch rh4 10 3 1.06973 0.01571 + 23 Bend ah4 10 3 2 120.39059 -0.01028 + 24 Torsion xdh4 10 3 2 1 -172.78163 -0.08314 + 25 Stretch rh5 11 3 1.07229 0.02021 + 26 Bend ah5 11 3 2 119.70284 -0.02836 + 27 Torsion xdh5 11 3 2 1 34.17036 0.06771 + 28 Stretch rh6 12 6 1.07416 0.01235 + 29 Bend ah6 12 6 5 118.74763 -0.03168 + 30 Torsion xdh6 12 6 5 4 -179.82993 -0.07170 + 31 Stretch rh7 13 6 1.06997 0.01212 + 32 Bend ah7 13 6 5 119.48789 0.04243 + 33 Torsion xdh7 13 6 5 4 -25.13078 0.18893 + 34 Stretch rh8 14 5 1.08183 0.00767 + 35 Bend ah8 14 5 6 117.18597 -0.00355 + 36 Torsion xdh8 14 5 6 4 -167.66988 -0.02981 + + Forcing downhill step in mode 2 eval=-2.1D-02 grad=-2.3D-03 new= 1.0D-01 + Forcing downhill step in mode 3 eval=-5.8D-03 grad=-2.2D-03 new= 1.0D-01 + Restricting large step in mode 4 eval= 3.1D-03 step= 1.5D-01 new= 1.0D-01 + Search mode= 1 eval=-3.1D-01 grad=-8.7D-04 step=-2.9D-03 + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90787533 0.98591501 -0.79664443 + 2 c 6.0000 -0.95272422 0.97503658 0.58128383 + 3 c 6.0000 0.24130218 0.91765078 1.28418330 + 4 o 8.0000 0.89483805 -0.79176543 0.81524441 + 5 c 6.0000 0.89749089 -0.89287693 -0.47957786 + 6 c 6.0000 -0.25129170 -1.02555764 -1.22521445 + 7 h 1.0000 -0.09170320 1.46273570 -1.30426680 + 8 h 1.0000 -1.81430857 0.92212182 -1.36838439 + 9 h 1.0000 -1.85120452 0.63372449 1.05953242 + 10 h 1.0000 0.23048282 0.77377297 2.34428396 + 11 h 1.0000 1.10481898 1.43108609 0.90934986 + 12 h 1.0000 -0.18075205 -1.11668234 -2.29269393 + 13 h 1.0000 -1.12748718 -1.44438018 -0.77642120 + 14 h 1.0000 1.80899172 -0.64290751 -1.00530087 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 232.7081038839 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1358134838 2.7332134353 0.5144525859 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1059.3s + + + Starting SCF solution at 1059.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238266402549 + One-electron energy = -823.669574709600 + Two-electron energy = 323.723204423166 + Nuclear repulsion energy = 232.708103883885 + + Time for solution = 21.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.715636 1.863109 -1.505440 0.001136 -0.001787 0.003543 + 2 c -1.800388 1.842552 1.098467 0.000493 0.003036 0.002085 + 3 c 0.455995 1.734109 2.426755 -0.002918 0.003220 -0.000179 + 4 o 1.690999 -1.496220 1.540589 0.001571 -0.000890 0.007300 + 5 c 1.696012 -1.687293 -0.906271 0.003013 -0.001034 -0.006103 + 6 c -0.474872 -1.938023 -2.315320 -0.002156 0.000581 -0.004890 + 7 h -0.173294 2.764170 -2.464707 0.000614 -0.000641 0.000233 + 8 h -3.428546 1.742558 -2.585872 -0.000231 -0.000501 0.000291 + 9 h -3.498269 1.197566 2.002226 -0.000468 -0.000721 -0.000855 + 10 h 0.435549 1.462219 4.430054 -0.000587 0.000508 -0.000197 + 11 h 2.087805 2.704361 1.718422 0.000555 -0.000911 -0.000430 + 12 h -0.341572 -2.110224 -4.332563 -0.000942 -0.001582 0.000293 + 13 h -2.130642 -2.729483 -1.467223 -0.000259 0.000478 -0.000991 + 14 h 3.418499 -1.214919 -1.899743 0.000181 0.000245 -0.000100 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -267.23826640 -1.3D-04 0.01186 0.00288 0.03073 0.07163 1102.3 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.37870 -0.00404 + 2 Stretch r2 3 2 1.38674 -0.00404 + 3 Bend a2 3 2 1 118.61382 -0.00354 + 4 Stretch r3 4 3 1.88921 0.00359 + 5 Bend a3 4 3 2 102.09214 -0.00144 + 6 Torsion xd3 4 3 2 1 -65.75291 0.00471 + 7 Stretch r4 5 4 1.29877 0.01186 + 8 Bend a4 5 4 3 108.57919 0.00278 + 9 Torsion xd4 5 4 3 2 52.27656 0.00289 + 10 Stretch r5 6 5 1.37596 0.00588 + 11 Bend a5 6 5 4 123.09691 0.00380 + 12 Torsion xd5 6 5 4 3 -72.32978 0.00069 + 13 Stretch rh1 7 1 1.07293 0.00007 + 14 Bend ah1 7 1 2 120.07315 -0.00032 + 15 Torsion xdh1 7 1 2 3 -33.05144 0.00080 + 16 Stretch rh2 8 1 1.07358 0.00007 + 17 Bend ah2 8 1 2 120.28631 -0.00042 + 18 Torsion xdh2 8 1 2 3 173.33431 -0.00045 + 19 Stretch rh3 9 2 1.07354 0.00024 + 20 Bend ah3 9 2 1 118.35758 -0.00116 + 21 Torsion xdh3 9 2 1 3 -156.62649 0.00047 + 22 Stretch rh4 10 3 1.06987 -0.00026 + 23 Bend ah4 10 3 2 119.94031 -0.00061 + 24 Torsion xdh4 10 3 2 1 -171.66627 -0.00046 + 25 Stretch rh5 11 3 1.07228 0.00016 + 26 Bend ah5 11 3 2 119.76185 0.00027 + 27 Torsion xdh5 11 3 2 1 35.93059 -0.00103 + 28 Stretch rh6 12 6 1.07368 -0.00022 + 29 Bend ah6 12 6 5 119.47890 0.00110 + 30 Torsion xdh6 12 6 5 4 -179.25653 0.00144 + 31 Stretch rh7 13 6 1.06983 -0.00039 + 32 Bend ah7 13 6 5 119.61708 0.00111 + 33 Torsion xdh7 13 6 5 4 -25.14449 0.00021 + 34 Stretch rh8 14 5 1.08153 0.00026 + 35 Bend ah8 14 5 6 117.54929 0.00000 + 36 Torsion xdh8 14 5 6 4 -166.06591 0.00018 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 3 overlap= 1.5D-03 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.37870 -0.19048 + 2 Stretch r2 3 2 1.38674 0.22133 + 3 Bend a2 3 2 1 118.61382 0.13350 + 4 Stretch r3 4 3 1.88921 -0.39337 + 5 Bend a3 4 3 2 102.09214 0.42078 + 6 Torsion xd3 4 3 2 1 -65.75291 -0.23171 + 7 Stretch r4 5 4 1.29877 0.23065 + 8 Bend a4 5 4 3 108.57919 0.45377 + 9 Torsion xd4 5 4 3 2 52.27656 0.09953 + 10 Stretch r5 6 5 1.37596 -0.19702 + 11 Bend a5 6 5 4 123.09691 0.12311 + 12 Torsion xd5 6 5 4 3 -72.32978 -0.24028 + 13 Stretch rh1 7 1 1.07293 0.01038 + 14 Bend ah1 7 1 2 120.07315 0.07455 + 15 Torsion xdh1 7 1 2 3 -33.05144 0.14988 + 16 Stretch rh2 8 1 1.07358 0.01425 + 17 Bend ah2 8 1 2 120.28631 0.04374 + 18 Torsion xdh2 8 1 2 3 173.33431 -0.20619 + 19 Stretch rh3 9 2 1.07354 0.00723 + 20 Bend ah3 9 2 1 118.35758 0.00189 + 21 Torsion xdh3 9 2 1 3 -156.62649 -0.00633 + 22 Stretch rh4 10 3 1.06987 0.01568 + 23 Bend ah4 10 3 2 119.94031 -0.01051 + 24 Torsion xdh4 10 3 2 1 -171.66627 -0.08273 + 25 Stretch rh5 11 3 1.07228 0.02022 + 26 Bend ah5 11 3 2 119.76185 -0.02824 + 27 Torsion xdh5 11 3 2 1 35.93059 0.06819 + 28 Stretch rh6 12 6 1.07368 0.01231 + 29 Bend ah6 12 6 5 119.47890 -0.03134 + 30 Torsion xdh6 12 6 5 4 -179.25653 -0.07143 + 31 Stretch rh7 13 6 1.06983 0.01208 + 32 Bend ah7 13 6 5 119.61708 0.04269 + 33 Torsion xdh7 13 6 5 4 -25.14449 0.18884 + 34 Stretch rh8 14 5 1.08153 0.00770 + 35 Bend ah8 14 5 6 117.54929 -0.00358 + 36 Torsion xdh8 14 5 6 4 -166.06591 -0.02929 + + Forcing downhill step in mode 2 eval=-1.8D-02 grad=-1.3D-03 new= 1.0D-01 + Forcing downhill step in mode 3 eval=-9.4D-03 grad= 1.1D-03 new=-1.0D-01 + Restricting large step in mode 4 eval= 2.7D-03 step=-1.3D-01 new=-1.0D-01 + Search mode= 1 eval=-3.1D-01 grad=-2.1D-04 step=-6.8D-04 + Restricting overall step due to large component. alpha= 0.85 + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90405304 0.97956099 -0.82418388 + 2 c 6.0000 -0.93767645 0.97062913 0.56004487 + 3 c 6.0000 0.25114058 0.89671222 1.27867780 + 4 o 8.0000 0.89808179 -0.79643329 0.81287179 + 5 c 6.0000 0.89194693 -0.88865359 -0.46967346 + 6 c 6.0000 -0.25918615 -1.01478479 -1.20280618 + 7 h 1.0000 -0.10055646 1.46774490 -1.34195694 + 8 h 1.0000 -1.81882083 0.91541967 -1.38316495 + 9 h 1.0000 -1.83183223 0.63175606 1.04814068 + 10 h 1.0000 0.22366659 0.73652935 2.33691488 + 11 h 1.0000 1.11129799 1.43740923 0.93579652 + 12 h 1.0000 -0.19419136 -1.09364384 -2.27190612 + 13 h 1.0000 -1.12644044 -1.44003314 -0.74091077 + 14 h 1.0000 1.79720096 -0.61433948 -0.99247040 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.6260387173 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.9486240480 2.5136381330 0.2754692690 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1102.8s + + + Starting SCF solution at 1102.8s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238353455374 + One-electron energy = -825.457137236680 + Two-electron energy = 324.592745064049 + Nuclear repulsion energy = 233.626038717257 + + Time for solution = 17.1s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.708413 1.851102 -1.557482 -0.000607 0.000076 -0.003468 + 2 c -1.771952 1.834223 1.058331 -0.000296 0.001240 -0.001833 + 3 c 0.474587 1.694540 2.416351 0.001894 -0.002467 0.001171 + 4 o 1.697128 -1.505041 1.536105 0.001463 -0.000672 -0.005497 + 5 c 1.685535 -1.679312 -0.887554 -0.004461 -0.001387 0.003064 + 6 c -0.489791 -1.917665 -2.272974 0.002659 0.000318 0.001608 + 7 h -0.190024 2.773636 -2.535931 -0.000139 0.000213 0.000005 + 8 h -3.437073 1.729892 -2.613803 -0.000195 -0.000473 -0.000034 + 9 h -3.461661 1.193846 1.980699 0.000821 -0.000058 0.001072 + 10 h 0.422669 1.391839 4.416129 0.000379 -0.000290 0.000301 + 11 h 2.100049 2.716310 1.768399 -0.001045 0.001331 0.000914 + 12 h -0.366968 -2.066687 -4.293280 -0.000019 0.000182 -0.000043 + 13 h -2.128664 -2.721268 -1.400118 -0.000259 0.000608 0.000735 + 14 h 3.396217 -1.160933 -1.875497 -0.000194 0.001378 0.002006 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -267.23835346 -8.7D-05 0.00742 0.00186 0.03070 0.07130 1141.0 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38467 0.00347 + 2 Stretch r2 3 2 1.39111 0.00261 + 3 Bend a2 3 2 1 119.73692 0.00288 + 4 Stretch r3 4 3 1.87143 -0.00113 + 5 Bend a3 4 3 2 102.41058 -0.00158 + 6 Torsion xd3 4 3 2 1 -65.03011 -0.00165 + 7 Stretch r4 5 4 1.28587 -0.00742 + 8 Bend a4 5 4 3 108.14944 -0.00298 + 9 Torsion xd4 5 4 3 2 51.12463 -0.00157 + 10 Stretch r5 6 5 1.37058 -0.00333 + 11 Bend a5 6 5 4 122.96516 0.00034 + 12 Torsion xd5 6 5 4 3 -72.22124 0.00031 + 13 Stretch rh1 7 1 1.07332 -0.00001 + 14 Bend ah1 7 1 2 120.22270 0.00000 + 15 Torsion xdh1 7 1 2 3 -34.80616 -0.00024 + 16 Stretch rh2 8 1 1.07395 0.00021 + 17 Bend ah2 8 1 2 119.95083 -0.00010 + 18 Torsion xdh2 8 1 2 3 172.53699 -0.00043 + 19 Stretch rh3 9 2 1.07359 -0.00018 + 20 Bend ah3 9 2 1 118.47384 0.00139 + 21 Torsion xdh3 9 2 1 3 -155.87341 0.00033 + 22 Stretch rh4 10 3 1.07064 0.00033 + 23 Bend ah4 10 3 2 119.77688 0.00041 + 24 Torsion xdh4 10 3 2 1 -170.51106 0.00023 + 25 Stretch rh5 11 3 1.07228 -0.00046 + 26 Bend ah5 11 3 2 119.57362 -0.00033 + 27 Torsion xdh5 11 3 2 1 38.96255 0.00172 + 28 Stretch rh6 12 6 1.07397 0.00003 + 29 Bend ah6 12 6 5 119.23596 0.00001 + 30 Torsion xdh6 12 6 5 4 -179.60617 -0.00017 + 31 Stretch rh7 13 6 1.07066 0.00029 + 32 Bend ah7 13 6 5 119.08519 -0.00045 + 33 Torsion xdh7 13 6 5 4 -25.37715 0.00079 + 34 Stretch rh8 14 5 1.08076 -0.00078 + 35 Bend ah8 14 5 6 117.91113 0.00172 + 36 Torsion xdh8 14 5 6 4 -164.65880 0.00161 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 2 overlap= 1.6D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38467 -0.18954 + 2 Stretch r2 3 2 1.39111 0.22168 + 3 Bend a2 3 2 1 119.73692 0.13961 + 4 Stretch r3 4 3 1.87143 -0.39922 + 5 Bend a3 4 3 2 102.41058 0.42356 + 6 Torsion xd3 4 3 2 1 -65.03011 -0.22325 + 7 Stretch r4 5 4 1.28587 0.22954 + 8 Bend a4 5 4 3 108.14944 0.45228 + 9 Torsion xd4 5 4 3 2 51.12463 0.09199 + 10 Stretch r5 6 5 1.37058 -0.19709 + 11 Bend a5 6 5 4 122.96516 0.12261 + 12 Torsion xd5 6 5 4 3 -72.22124 -0.23890 + 13 Stretch rh1 7 1 1.07332 0.01052 + 14 Bend ah1 7 1 2 120.22270 0.07566 + 15 Torsion xdh1 7 1 2 3 -34.80616 0.13589 + 16 Stretch rh2 8 1 1.07395 0.01434 + 17 Bend ah2 8 1 2 119.95083 0.04101 + 18 Torsion xdh2 8 1 2 3 172.53699 -0.21232 + 19 Stretch rh3 9 2 1.07359 0.00735 + 20 Bend ah3 9 2 1 118.47384 0.00166 + 21 Torsion xdh3 9 2 1 3 -155.87341 -0.00003 + 22 Stretch rh4 10 3 1.07064 0.01581 + 23 Bend ah4 10 3 2 119.77688 -0.01226 + 24 Torsion xdh4 10 3 2 1 -170.51106 -0.07345 + 25 Stretch rh5 11 3 1.07228 0.02036 + 26 Bend ah5 11 3 2 119.57362 -0.02938 + 27 Torsion xdh5 11 3 2 1 38.96255 0.09103 + 28 Stretch rh6 12 6 1.07397 0.01232 + 29 Bend ah6 12 6 5 119.23596 -0.03279 + 30 Torsion xdh6 12 6 5 4 -179.60617 -0.07353 + 31 Stretch rh7 13 6 1.07066 0.01223 + 32 Bend ah7 13 6 5 119.08519 0.03911 + 33 Torsion xdh7 13 6 5 4 -25.37715 0.18640 + 34 Stretch rh8 14 5 1.08076 0.00764 + 35 Bend ah8 14 5 6 117.91113 -0.00167 + 36 Torsion xdh8 14 5 6 4 -164.65880 -0.01898 + + Forcing downhill step in mode 2 eval=-1.8D-02 grad= 8.8D-04 new=-1.0D-01 + Forcing downhill step in mode 3 eval=-2.3D-03 grad= 1.7D-04 new=-1.0D-01 + Search mode= 1 eval=-3.1D-01 grad=-1.8D-03 step=-5.8D-03 + Restricting overall step due to large component. alpha= 0.82 + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.89708909 0.98407451 -0.81689289 + 2 c 6.0000 -0.94471131 0.97527083 0.56989254 + 3 c 6.0000 0.24061871 0.90297869 1.28803107 + 4 o 8.0000 0.90942787 -0.76766768 0.80307090 + 5 c 6.0000 0.89380189 -0.87406528 -0.48178200 + 6 c 6.0000 -0.26987437 -1.01800484 -1.20497477 + 7 h 1.0000 -0.08570206 1.47136600 -1.32704530 + 8 h 1.0000 -1.80351300 0.92628854 -1.39105909 + 9 h 1.0000 -1.84033177 0.61887988 1.04410019 + 10 h 1.0000 0.21393274 0.74366875 2.34729918 + 11 h 1.0000 1.10634699 1.43959046 0.94741113 + 12 h 1.0000 -0.19995525 -1.10762995 -2.27397794 + 13 h 1.0000 -1.12304572 -1.45969375 -0.73063062 + 14 h 1.0000 1.80067224 -0.64718273 -1.02806854 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.4289879645 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.9820866410 3.1472804000 0.2612354040 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1141.5s + + + Starting SCF solution at 1141.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238276316006 + One-electron energy = -825.085147038532 + Two-electron energy = 324.417882757990 + Nuclear repulsion energy = 233.428987964537 + + Time for solution = 18.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.695253 1.859631 -1.543704 0.000427 -0.000116 -0.002415 + 2 c -1.785246 1.842995 1.076941 0.001502 0.002351 0.003564 + 3 c 0.454703 1.706382 2.434026 -0.002541 -0.003545 0.000100 + 4 o 1.718569 -1.450682 1.517584 -0.000289 0.001897 -0.000378 + 5 c 1.689041 -1.651744 -0.910436 0.000595 0.004071 0.001817 + 6 c -0.509989 -1.923750 -2.277072 -0.004969 -0.001400 -0.002327 + 7 h -0.161953 2.780479 -2.507752 0.000806 0.000596 -0.001031 + 8 h -3.408145 1.750432 -2.628721 -0.000148 -0.000454 -0.000914 + 9 h -3.477723 1.169513 1.973063 0.000249 -0.001169 0.000483 + 10 h 0.404274 1.405330 4.435752 0.000281 0.000574 0.000983 + 11 h 2.090693 2.720432 1.790347 0.001231 0.000215 0.000217 + 12 h -0.377861 -2.093117 -4.297195 0.001395 0.000299 -0.000692 + 13 h -2.122249 -2.758421 -1.380692 0.000267 -0.001646 0.001338 + 14 h 3.402777 -1.222998 -1.942768 0.001194 -0.001672 -0.000744 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -267.23827632 7.7D-05 0.00440 0.00156 0.02411 0.07005 1181.8 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38763 0.00440 + 2 Stretch r2 3 2 1.38779 -0.00220 + 3 Bend a2 3 2 1 119.22054 -0.00105 + 4 Stretch r3 4 3 1.86375 -0.00178 + 5 Bend a3 4 3 2 102.62364 -0.00110 + 6 Torsion xd3 4 3 2 1 -63.99803 -0.00016 + 7 Stretch r4 5 4 1.28935 0.00065 + 8 Bend a4 5 4 3 109.20337 0.00169 + 9 Torsion xd4 5 4 3 2 49.89793 -0.00358 + 10 Stretch r5 6 5 1.37763 0.00396 + 11 Bend a5 6 5 4 122.81878 -0.00023 + 12 Torsion xd5 6 5 4 3 -71.55221 -0.00259 + 13 Stretch rh1 7 1 1.07520 0.00137 + 14 Bend ah1 7 1 2 120.19579 0.00047 + 15 Torsion xdh1 7 1 2 3 -34.59595 -0.00009 + 16 Stretch rh2 8 1 1.07453 0.00064 + 17 Bend ah2 8 1 2 120.31316 0.00073 + 18 Torsion xdh2 8 1 2 3 172.99716 -0.00041 + 19 Stretch rh3 9 2 1.07425 0.00039 + 20 Bend ah3 9 2 1 118.15624 0.00036 + 21 Torsion xdh3 9 2 1 3 -154.88741 0.00112 + 22 Stretch rh4 10 3 1.07151 0.00088 + 23 Bend ah4 10 3 2 119.86971 0.00035 + 24 Torsion xdh4 10 3 2 1 -170.59737 -0.00065 + 25 Stretch rh5 11 3 1.07399 0.00103 + 26 Bend ah5 11 3 2 119.89049 0.00079 + 27 Torsion xdh5 11 3 2 1 38.63261 -0.00005 + 28 Stretch rh6 12 6 1.07503 0.00075 + 29 Bend ah6 12 6 5 118.41036 -0.00147 + 30 Torsion xdh6 12 6 5 4 -179.57012 -0.00025 + 31 Stretch rh7 13 6 1.07144 0.00106 + 32 Bend ah7 13 6 5 118.89991 -0.00155 + 33 Torsion xdh7 13 6 5 4 -26.32444 -0.00109 + 34 Stretch rh8 14 5 1.08274 0.00103 + 35 Bend ah8 14 5 6 117.67945 -0.00004 + 36 Torsion xdh8 14 5 6 4 -167.69076 -0.00185 + + Hessian eigenvalues: positive= 33 negative= 3 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 3 overlap= 1.0D-03 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38763 -0.18803 + 2 Stretch r2 3 2 1.38779 0.22083 + 3 Bend a2 3 2 1 119.22054 0.13900 + 4 Stretch r3 4 3 1.86375 -0.40096 + 5 Bend a3 4 3 2 102.62364 0.42312 + 6 Torsion xd3 4 3 2 1 -63.99803 -0.22156 + 7 Stretch r4 5 4 1.28935 0.22988 + 8 Bend a4 5 4 3 109.20337 0.45454 + 9 Torsion xd4 5 4 3 2 49.89793 0.08915 + 10 Stretch r5 6 5 1.37763 -0.19546 + 11 Bend a5 6 5 4 122.81878 0.12253 + 12 Torsion xd5 6 5 4 3 -71.55221 -0.23913 + 13 Stretch rh1 7 1 1.07520 0.01114 + 14 Bend ah1 7 1 2 120.19579 0.07564 + 15 Torsion xdh1 7 1 2 3 -34.59595 0.13515 + 16 Stretch rh2 8 1 1.07453 0.01460 + 17 Bend ah2 8 1 2 120.31316 0.04182 + 18 Torsion xdh2 8 1 2 3 172.99716 -0.21263 + 19 Stretch rh3 9 2 1.07425 0.00753 + 20 Bend ah3 9 2 1 118.15624 0.00158 + 21 Torsion xdh3 9 2 1 3 -154.88741 0.00199 + 22 Stretch rh4 10 3 1.07151 0.01617 + 23 Bend ah4 10 3 2 119.86971 -0.01188 + 24 Torsion xdh4 10 3 2 1 -170.59737 -0.07421 + 25 Stretch rh5 11 3 1.07399 0.02082 + 26 Bend ah5 11 3 2 119.89049 -0.02851 + 27 Torsion xdh5 11 3 2 1 38.63261 0.09080 + 28 Stretch rh6 12 6 1.07503 0.01269 + 29 Bend ah6 12 6 5 118.41036 -0.03489 + 30 Torsion xdh6 12 6 5 4 -179.57012 -0.07384 + 31 Stretch rh7 13 6 1.07144 0.01263 + 32 Bend ah7 13 6 5 118.89991 0.03799 + 33 Torsion xdh7 13 6 5 4 -26.32444 0.18458 + 34 Stretch rh8 14 5 1.08274 0.00816 + 35 Bend ah8 14 5 6 117.67945 -0.00198 + 36 Torsion xdh8 14 5 6 4 -167.69076 -0.02351 + + Forcing downhill step in mode 2 eval=-1.3D-02 grad=-3.2D-04 new= 1.0D-01 + Forcing downhill step in mode 3 eval=-1.6D-03 grad= 1.0D-04 new=-1.0D-01 + Search mode= 1 eval=-3.1D-01 grad=-6.5D-04 step=-2.1D-03 + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90679163 0.99008093 -0.81157582 + 2 c 6.0000 -0.95139517 0.96529201 0.56762264 + 3 c 6.0000 0.24213495 0.90701420 1.27869768 + 4 o 8.0000 0.90884538 -0.78841573 0.81118095 + 5 c 6.0000 0.89945105 -0.88416566 -0.47493073 + 6 c 6.0000 -0.25464977 -1.01735270 -1.20129947 + 7 h 1.0000 -0.08682423 1.46106344 -1.31774766 + 8 h 1.0000 -1.81433025 0.94342377 -1.38311151 + 9 h 1.0000 -1.84856482 0.61739536 1.04306711 + 10 h 1.0000 0.22568967 0.74274255 2.33606943 + 11 h 1.0000 1.09915169 1.44045281 0.91763410 + 12 h 1.0000 -0.19699264 -1.10482629 -2.26972572 + 13 h 1.0000 -1.12154828 -1.44199048 -0.73971686 + 14 h 1.0000 1.80640193 -0.64284079 -1.01079032 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3497531993 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.9330660420 2.7841468738 0.4085814577 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1182.3s + + + Starting SCF solution at 1182.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238486454926 + One-electron energy = -824.926789099980 + Two-electron energy = 324.338549445771 + Nuclear repulsion energy = 233.349753199283 + + Time for solution = 19.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.713588 1.870982 -1.533656 0.000011 0.000105 0.000089 + 2 c -1.797876 1.824137 1.072651 -0.001879 0.000020 -0.001019 + 3 c 0.457569 1.714008 2.416388 0.001277 0.002001 0.000528 + 4 o 1.717469 -1.489890 1.532910 0.001107 -0.002074 -0.001449 + 5 c 1.699716 -1.670831 -0.897489 -0.001887 0.002074 0.000172 + 6 c -0.481218 -1.922518 -2.270127 0.002605 0.001154 0.001928 + 7 h -0.164074 2.761010 -2.490182 0.000289 -0.001299 -0.000081 + 8 h -3.428587 1.782812 -2.613702 -0.000194 0.000782 0.000314 + 9 h -3.493281 1.166708 1.971111 -0.000043 -0.000637 -0.000463 + 10 h 0.426492 1.403580 4.414531 -0.000205 -0.000822 -0.000028 + 11 h 2.077096 2.722061 1.734077 -0.000136 -0.000171 -0.000332 + 12 h -0.372262 -2.087819 -4.289160 -0.000646 -0.000361 0.000446 + 13 h -2.119419 -2.724967 -1.397862 -0.000042 -0.000026 -0.000414 + 14 h 3.413605 -1.214793 -1.910117 -0.000259 -0.000745 0.000307 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -267.23848645 -2.1D-04 0.00273 0.00097 0.01840 0.05608 1223.9 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38014 -0.00033 + 2 Stretch r2 3 2 1.39052 0.00211 + 3 Bend a2 3 2 1 118.94945 -0.00032 + 4 Stretch r3 4 3 1.88084 0.00005 + 5 Bend a3 4 3 2 102.41121 -0.00024 + 6 Torsion xd3 4 3 2 1 -65.99267 0.00051 + 7 Stretch r4 5 4 1.28970 -0.00259 + 8 Bend a4 5 4 3 108.19286 -0.00258 + 9 Torsion xd4 5 4 3 2 51.29305 -0.00008 + 10 Stretch r5 6 5 1.37015 -0.00273 + 11 Bend a5 6 5 4 122.82091 -0.00112 + 12 Torsion xd5 6 5 4 3 -71.87162 0.00124 + 13 Stretch rh1 7 1 1.07256 -0.00031 + 14 Bend ah1 7 1 2 120.27833 0.00028 + 15 Torsion xdh1 7 1 2 3 -32.04882 0.00118 + 16 Stretch rh2 8 1 1.07352 -0.00004 + 17 Bend ah2 8 1 2 120.26007 -0.00036 + 18 Torsion xdh2 8 1 2 3 174.33807 0.00074 + 19 Stretch rh3 9 2 1.07331 0.00004 + 20 Bend ah3 9 2 1 118.39217 -0.00057 + 21 Torsion xdh3 9 2 1 3 -156.79739 0.00055 + 22 Stretch rh4 10 3 1.07018 0.00010 + 23 Bend ah4 10 3 2 119.90057 -0.00026 + 24 Torsion xdh4 10 3 2 1 -171.04087 0.00075 + 25 Stretch rh5 11 3 1.07210 -0.00008 + 26 Bend ah5 11 3 2 119.54202 -0.00029 + 27 Torsion xdh5 11 3 2 1 36.75007 -0.00026 + 28 Stretch rh6 12 6 1.07355 -0.00045 + 29 Bend ah6 12 6 5 119.35973 0.00069 + 30 Torsion xdh6 12 6 5 4 -179.24219 0.00033 + 31 Stretch rh7 13 6 1.06999 -0.00013 + 32 Bend ah7 13 6 5 119.49320 0.00040 + 33 Torsion xdh7 13 6 5 4 -25.23443 -0.00012 + 34 Stretch rh8 14 5 1.08071 -0.00054 + 35 Bend ah8 14 5 6 117.75745 0.00015 + 36 Torsion xdh8 14 5 6 4 -166.86133 -0.00061 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 2 overlap= 1.4D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38014 -0.18925 + 2 Stretch r2 3 2 1.39052 0.22097 + 3 Bend a2 3 2 1 118.94945 0.13749 + 4 Stretch r3 4 3 1.88084 -0.39638 + 5 Bend a3 4 3 2 102.41121 0.42123 + 6 Torsion xd3 4 3 2 1 -65.99267 -0.23224 + 7 Stretch r4 5 4 1.28970 0.23022 + 8 Bend a4 5 4 3 108.19286 0.44994 + 9 Torsion xd4 5 4 3 2 51.29305 0.09552 + 10 Stretch r5 6 5 1.37015 -0.19663 + 11 Bend a5 6 5 4 122.82091 0.12269 + 12 Torsion xd5 6 5 4 3 -71.87162 -0.24174 + 13 Stretch rh1 7 1 1.07256 0.01073 + 14 Bend ah1 7 1 2 120.27833 0.07607 + 15 Torsion xdh1 7 1 2 3 -32.04882 0.14888 + 16 Stretch rh2 8 1 1.07352 0.01445 + 17 Bend ah2 8 1 2 120.26007 0.04189 + 18 Torsion xdh2 8 1 2 3 174.33807 -0.20548 + 19 Stretch rh3 9 2 1.07331 0.00732 + 20 Bend ah3 9 2 1 118.39217 0.00326 + 21 Torsion xdh3 9 2 1 3 -156.79739 -0.00816 + 22 Stretch rh4 10 3 1.07018 0.01596 + 23 Bend ah4 10 3 2 119.90057 -0.01145 + 24 Torsion xdh4 10 3 2 1 -171.04087 -0.07718 + 25 Stretch rh5 11 3 1.07210 0.02051 + 26 Bend ah5 11 3 2 119.54202 -0.02998 + 27 Torsion xdh5 11 3 2 1 36.75007 0.08047 + 28 Stretch rh6 12 6 1.07355 0.01252 + 29 Bend ah6 12 6 5 119.35973 -0.03061 + 30 Torsion xdh6 12 6 5 4 -179.24219 -0.07227 + 31 Stretch rh7 13 6 1.06999 0.01247 + 32 Bend ah7 13 6 5 119.49320 0.04043 + 33 Torsion xdh7 13 6 5 4 -25.23443 0.19019 + 34 Stretch rh8 14 5 1.08071 0.00789 + 35 Bend ah8 14 5 6 117.75745 -0.00163 + 36 Torsion xdh8 14 5 6 4 -166.86133 -0.01970 + + Forcing downhill step in mode 2 eval=-1.3D-02 grad= 1.5D-03 new=-1.0D-01 + Restricting large step in mode 3 eval= 4.2D-03 step=-2.2D-01 new=-1.0D-01 + Search mode= 1 eval=-3.1D-01 grad=-1.5D-03 step=-5.0D-03 + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.91098367 0.97746344 -0.80934566 + 2 c 6.0000 -0.94250250 0.96592153 0.57522225 + 3 c 6.0000 0.24796657 0.90948957 1.27914331 + 4 o 8.0000 0.88170728 -0.80011185 0.81871340 + 5 c 6.0000 0.89363337 -0.89641937 -0.46671782 + 6 c 6.0000 -0.25382006 -1.01735874 -1.22028017 + 7 h 1.0000 -0.11573089 1.48247693 -1.32414882 + 8 h 1.0000 -1.82025385 0.90441459 -1.37522531 + 9 h 1.0000 -1.83916651 0.64200104 1.06768620 + 10 h 1.0000 0.23858589 0.76581451 2.33931753 + 11 h 1.0000 1.11075025 1.42822876 0.91008275 + 12 h 1.0000 -0.16690382 -1.09369271 -2.28875350 + 13 h 1.0000 -1.13093833 -1.43787448 -0.77392890 + 14 h 1.0000 1.80823416 -0.64247980 -0.98639142 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.2180953340 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.2396652427 2.4237107701 0.5035689179 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1224.4s + + + Starting SCF solution at 1224.5s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238458543768 + One-electron energy = -824.668543166165 + Two-electron energy = 324.211989288354 + Nuclear repulsion energy = 233.218095334044 + + Time for solution = 18.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.721510 1.847138 -1.529442 -0.000725 0.000435 -0.000243 + 2 c -1.781071 1.825327 1.087012 0.002935 -0.000816 0.002159 + 3 c 0.468589 1.718686 2.417230 -0.001579 -0.001129 -0.000547 + 4 o 1.666185 -1.511992 1.547144 -0.000469 0.001433 0.000521 + 5 c 1.688722 -1.693987 -0.881969 0.001460 -0.000754 0.001076 + 6 c -0.479650 -1.922529 -2.305995 -0.002503 -0.002562 -0.003180 + 7 h -0.218700 2.801475 -2.502278 -0.000724 0.001084 -0.000071 + 8 h -3.439781 1.709096 -2.598799 0.000747 -0.000934 -0.000810 + 9 h -3.475521 1.213206 2.017634 0.000221 0.000977 0.000504 + 10 h 0.450862 1.447180 4.420669 0.000309 0.000264 -0.000206 + 11 h 2.099014 2.698961 1.719807 -0.000332 0.000303 0.000502 + 12 h -0.315402 -2.066780 -4.325117 0.000634 -0.000085 -0.000553 + 13 h -2.137164 -2.717189 -1.462514 -0.000371 0.001140 0.000577 + 14 h 3.417067 -1.214111 -1.864009 0.000396 0.000642 0.000273 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -267.23845854 2.8D-05 0.00372 0.00128 0.02978 0.07503 1269.4 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38497 0.00111 + 2 Stretch r2 3 2 1.38416 -0.00286 + 3 Bend a2 3 2 1 119.28611 0.00086 + 4 Stretch r3 4 3 1.88052 0.00020 + 5 Bend a3 4 3 2 101.67694 0.00020 + 6 Torsion xd3 4 3 2 1 -66.25976 -0.00118 + 7 Stretch r4 5 4 1.28909 0.00192 + 8 Bend a4 5 4 3 108.37193 0.00364 + 9 Torsion xd4 5 4 3 2 52.95535 0.00075 + 10 Stretch r5 6 5 1.37809 0.00372 + 11 Bend a5 6 5 4 122.96442 0.00267 + 12 Torsion xd5 6 5 4 3 -72.57557 -0.00064 + 13 Stretch rh1 7 1 1.07354 0.00001 + 14 Bend ah1 7 1 2 120.01163 0.00007 + 15 Torsion xdh1 7 1 2 3 -34.99022 -0.00121 + 16 Stretch rh2 8 1 1.07347 -0.00014 + 17 Bend ah2 8 1 2 120.47441 0.00111 + 18 Torsion xdh2 8 1 2 3 172.77806 -0.00092 + 19 Stretch rh3 9 2 1.07306 -0.00025 + 20 Bend ah3 9 2 1 118.70715 0.00075 + 21 Torsion xdh3 9 2 1 3 -157.73515 -0.00079 + 22 Stretch rh4 10 3 1.06991 -0.00024 + 23 Bend ah4 10 3 2 120.12325 0.00034 + 24 Torsion xdh4 10 3 2 1 -171.66832 -0.00021 + 25 Stretch rh5 11 3 1.07224 -0.00029 + 26 Bend ah5 11 3 2 119.82093 0.00013 + 27 Torsion xdh5 11 3 2 1 36.31826 0.00055 + 28 Stretch rh6 12 6 1.07472 0.00061 + 29 Bend ah6 12 6 5 118.85106 -0.00063 + 30 Torsion xdh6 12 6 5 4 -179.96471 0.00007 + 31 Stretch rh7 13 6 1.07023 0.00010 + 32 Bend ah7 13 6 5 119.26332 -0.00019 + 33 Torsion xdh7 13 6 5 4 -25.60044 0.00123 + 34 Stretch rh8 14 5 1.08215 0.00035 + 35 Bend ah8 14 5 6 117.49841 0.00045 + 36 Torsion xdh8 14 5 6 4 -165.45911 0.00056 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 2 overlap= 1.5D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38497 -0.19005 + 2 Stretch r2 3 2 1.38416 0.22093 + 3 Bend a2 3 2 1 119.28611 0.13536 + 4 Stretch r3 4 3 1.88052 -0.39463 + 5 Bend a3 4 3 2 101.67694 0.42498 + 6 Torsion xd3 4 3 2 1 -66.25976 -0.23091 + 7 Stretch r4 5 4 1.28909 0.23118 + 8 Bend a4 5 4 3 108.37193 0.45048 + 9 Torsion xd4 5 4 3 2 52.95535 0.08112 + 10 Stretch r5 6 5 1.37809 -0.19696 + 11 Bend a5 6 5 4 122.96442 0.12374 + 12 Torsion xd5 6 5 4 3 -72.57557 -0.23494 + 13 Stretch rh1 7 1 1.07354 0.01031 + 14 Bend ah1 7 1 2 120.01163 0.07768 + 15 Torsion xdh1 7 1 2 3 -34.99022 0.17314 + 16 Stretch rh2 8 1 1.07347 0.01432 + 17 Bend ah2 8 1 2 120.47441 0.04142 + 18 Torsion xdh2 8 1 2 3 172.77806 -0.19143 + 19 Stretch rh3 9 2 1.07306 0.00718 + 20 Bend ah3 9 2 1 118.70715 0.00199 + 21 Torsion xdh3 9 2 1 3 -157.73515 -0.00161 + 22 Stretch rh4 10 3 1.06991 0.01583 + 23 Bend ah4 10 3 2 120.12325 -0.01268 + 24 Torsion xdh4 10 3 2 1 -171.66832 -0.07222 + 25 Stretch rh5 11 3 1.07224 0.02017 + 26 Bend ah5 11 3 2 119.82093 -0.03205 + 27 Torsion xdh5 11 3 2 1 36.31826 0.08385 + 28 Stretch rh6 12 6 1.07472 0.01252 + 29 Bend ah6 12 6 5 118.85106 -0.02723 + 30 Torsion xdh6 12 6 5 4 -179.96471 -0.06565 + 31 Stretch rh7 13 6 1.07023 0.01243 + 32 Bend ah7 13 6 5 119.26332 0.04181 + 33 Torsion xdh7 13 6 5 4 -25.60044 0.19450 + 34 Stretch rh8 14 5 1.08215 0.00766 + 35 Bend ah8 14 5 6 117.49841 0.00086 + 36 Torsion xdh8 14 5 6 4 -165.45911 -0.03150 + + Forcing downhill step in mode 2 eval=-7.1D-03 grad=-4.4D-04 new= 1.0D-01 + Search mode= 1 eval=-3.1D-01 grad= 1.7D-03 step= 5.6D-03 + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.91055874 0.97629072 -0.81016124 + 2 c 6.0000 -0.94758510 0.97870413 0.57047122 + 3 c 6.0000 0.24852907 0.89899648 1.27442612 + 4 o 8.0000 0.88632642 -0.80184881 0.82006052 + 5 c 6.0000 0.89933370 -0.89018614 -0.46758259 + 6 c 6.0000 -0.25023669 -1.01178891 -1.20728243 + 7 h 1.0000 -0.10746186 1.46084969 -1.33156154 + 8 h 1.0000 -1.82507678 0.91339137 -1.36915373 + 9 h 1.0000 -1.85114800 0.65310100 1.05055085 + 10 h 1.0000 0.23290101 0.75224108 2.33435825 + 11 h 1.0000 1.11608034 1.41455013 0.91059564 + 12 h 1.0000 -0.18061665 -1.07857648 -2.27650679 + 13 h 1.0000 -1.11603660 -1.45271101 -0.75937691 + 14 h 1.0000 1.80612776 -0.62513984 -0.99346354 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.4694783298 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1295383297 2.5228089874 0.5388608627 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1269.9s + + + Starting SCF solution at 1270.0s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238471538269 + One-electron energy = -825.152946774238 + Two-electron energy = 324.444996906211 + Nuclear repulsion energy = 233.469478329758 + + Time for solution = 19.7s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.720707 1.844922 -1.530983 0.000127 -0.001492 0.002085 + 2 c -1.790676 1.849483 1.078034 -0.001442 0.003340 -0.000368 + 3 c 0.469652 1.698857 2.408316 0.000617 -0.000939 -0.001435 + 4 o 1.674914 -1.515275 1.549690 -0.000405 -0.000763 0.000168 + 5 c 1.699494 -1.682208 -0.883603 0.000995 -0.000648 -0.000124 + 6 c -0.472879 -1.912004 -2.281433 0.001179 0.000858 0.000994 + 7 h -0.203073 2.760606 -2.516286 -0.000134 -0.000039 -0.000138 + 8 h -3.448895 1.726059 -2.587325 -0.000025 -0.000253 0.000446 + 9 h -3.498162 1.234182 1.985253 -0.000810 -0.000099 -0.001058 + 10 h 0.440119 1.421530 4.411297 -0.000051 -0.000247 -0.000207 + 11 h 2.109086 2.673112 1.720776 0.000508 -0.000173 0.000194 + 12 h -0.341316 -2.038214 -4.301974 -0.000336 0.000163 0.000429 + 13 h -2.109003 -2.745226 -1.435014 0.000377 -0.000086 -0.000364 + 14 h 3.413087 -1.181343 -1.877374 -0.000600 0.000378 -0.000621 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -267.23847154 -1.3D-05 0.00239 0.00088 0.01848 0.04073 1311.3 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38113 -0.00239 + 2 Stretch r2 3 2 1.39018 0.00156 + 3 Bend a2 3 2 1 118.88337 -0.00094 + 4 Stretch r3 4 3 1.87246 0.00038 + 5 Bend a3 4 3 2 102.84274 0.00170 + 6 Torsion xd3 4 3 2 1 -65.01005 0.00185 + 7 Stretch r4 5 4 1.29073 -0.00034 + 8 Bend a4 5 4 3 107.91918 -0.00140 + 9 Torsion xd4 5 4 3 2 52.79390 0.00125 + 10 Stretch r5 6 5 1.37239 -0.00168 + 11 Bend a5 6 5 4 122.36549 -0.00133 + 12 Torsion xd5 6 5 4 3 -72.71842 0.00011 + 13 Stretch rh1 7 1 1.07314 -0.00005 + 14 Bend ah1 7 1 2 120.32899 0.00020 + 15 Torsion xdh1 7 1 2 3 -35.42121 -0.00004 + 16 Stretch rh2 8 1 1.07367 -0.00020 + 17 Bend ah2 8 1 2 119.84899 -0.00043 + 18 Torsion xdh2 8 1 2 3 172.37478 -0.00024 + 19 Stretch rh3 9 2 1.07374 0.00024 + 20 Bend ah3 9 2 1 117.96797 -0.00140 + 21 Torsion xdh3 9 2 1 3 -156.05294 -0.00019 + 22 Stretch rh4 10 3 1.07016 -0.00017 + 23 Bend ah4 10 3 2 119.79095 -0.00006 + 24 Torsion xdh4 10 3 2 1 -170.86609 0.00025 + 25 Stretch rh5 11 3 1.07276 0.00026 + 26 Bend ah5 11 3 2 119.77016 0.00051 + 27 Torsion xdh5 11 3 2 1 37.90419 -0.00016 + 28 Stretch rh6 12 6 1.07357 -0.00046 + 29 Bend ah6 12 6 5 119.20906 0.00032 + 30 Torsion xdh6 12 6 5 4 179.81958 -0.00014 + 31 Stretch rh7 13 6 1.06988 -0.00042 + 32 Bend ah7 13 6 5 119.25721 0.00011 + 33 Torsion xdh7 13 6 5 4 -26.54444 -0.00028 + 34 Stretch rh8 14 5 1.08124 -0.00011 + 35 Bend ah8 14 5 6 117.52090 -0.00092 + 36 Torsion xdh8 14 5 6 4 -165.20431 0.00038 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 2 overlap= 2.5D-03 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38113 -0.18879 + 2 Stretch r2 3 2 1.39018 0.22001 + 3 Bend a2 3 2 1 118.88337 0.13666 + 4 Stretch r3 4 3 1.87246 -0.39465 + 5 Bend a3 4 3 2 102.84274 0.42223 + 6 Torsion xd3 4 3 2 1 -65.01005 -0.23368 + 7 Stretch r4 5 4 1.29073 0.23119 + 8 Bend a4 5 4 3 107.91918 0.45189 + 9 Torsion xd4 5 4 3 2 52.79390 0.08005 + 10 Stretch r5 6 5 1.37239 -0.19609 + 11 Bend a5 6 5 4 122.36549 0.12527 + 12 Torsion xd5 6 5 4 3 -72.71842 -0.23459 + 13 Stretch rh1 7 1 1.07314 0.01038 + 14 Bend ah1 7 1 2 120.32899 0.07711 + 15 Torsion xdh1 7 1 2 3 -35.42121 0.17462 + 16 Stretch rh2 8 1 1.07367 0.01443 + 17 Bend ah2 8 1 2 119.84899 0.04228 + 18 Torsion xdh2 8 1 2 3 172.37478 -0.19036 + 19 Stretch rh3 9 2 1.07374 0.00702 + 20 Bend ah3 9 2 1 117.96797 0.00402 + 21 Torsion xdh3 9 2 1 3 -156.05294 -0.00294 + 22 Stretch rh4 10 3 1.07016 0.01594 + 23 Bend ah4 10 3 2 119.79095 -0.01233 + 24 Torsion xdh4 10 3 2 1 -170.86609 -0.07347 + 25 Stretch rh5 11 3 1.07276 0.02003 + 26 Bend ah5 11 3 2 119.77016 -0.03255 + 27 Torsion xdh5 11 3 2 1 37.90419 0.08219 + 28 Stretch rh6 12 6 1.07357 0.01283 + 29 Bend ah6 12 6 5 119.20906 -0.02782 + 30 Torsion xdh6 12 6 5 4 179.81958 -0.06525 + 31 Stretch rh7 13 6 1.06988 0.01268 + 32 Bend ah7 13 6 5 119.25721 0.04179 + 33 Torsion xdh7 13 6 5 4 -26.54444 0.19574 + 34 Stretch rh8 14 5 1.08124 0.00778 + 35 Bend ah8 14 5 6 117.52090 0.00157 + 36 Torsion xdh8 14 5 6 4 -165.20431 -0.03250 + + Forcing downhill step in mode 2 eval=-1.6D-03 grad= 2.4D-04 new=-1.0D-01 + Search mode= 1 eval=-3.1D-01 grad= 2.3D-04 step= 7.5D-04 + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.89947866 0.98222292 -0.81663225 + 2 c 6.0000 -0.94157168 0.97363734 0.56659796 + 3 c 6.0000 0.24589236 0.90521392 1.28271246 + 4 o 8.0000 0.90440566 -0.77660723 0.81079986 + 5 c 6.0000 0.89581694 -0.88528615 -0.47665074 + 6 c 6.0000 -0.26218952 -1.01318446 -1.20573798 + 7 h 1.0000 -0.09350532 1.47025134 -1.32998317 + 8 h 1.0000 -1.81058966 0.92517190 -1.38220840 + 9 h 1.0000 -1.82986569 0.61293645 1.04922998 + 10 h 1.0000 0.21537767 0.73611072 2.33934738 + 11 h 1.0000 1.09883940 1.45571765 0.93736166 + 12 h 1.0000 -0.20038661 -1.10603609 -2.27417121 + 13 h 1.0000 -1.12876580 -1.44016803 -0.74444420 + 14 h 1.0000 1.80659879 -0.65210688 -1.01084749 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.4761197354 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.8999542716 2.9567422144 0.3258266298 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1311.8s + + + Starting SCF solution at 1311.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238421159137 + One-electron energy = -825.175244337903 + Two-electron energy = 324.460703443370 + Nuclear repulsion energy = 233.476119735396 + + Time for solution = 17.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.699768 1.856132 -1.543211 0.001366 -0.001255 -0.001603 + 2 c -1.779312 1.839908 1.070715 0.000970 0.002956 0.000569 + 3 c 0.464669 1.710606 2.423975 -0.000318 -0.001530 0.000595 + 4 o 1.709079 -1.467575 1.532190 0.000425 0.000330 0.001299 + 5 c 1.692849 -1.672948 -0.900739 -0.000662 0.000890 -0.001137 + 6 c -0.495466 -1.914641 -2.278514 -0.000584 0.000616 -0.000540 + 7 h -0.176699 2.778372 -2.513304 -0.000402 -0.000188 -0.000202 + 8 h -3.421518 1.748321 -2.611995 -0.000087 0.000084 -0.000017 + 9 h -3.457945 1.158282 1.982757 0.001383 -0.000924 0.000983 + 10 h 0.407005 1.391048 4.420726 -0.000693 -0.000741 0.000174 + 11 h 2.076505 2.750907 1.771357 -0.001256 0.001233 -0.000204 + 12 h -0.378676 -2.090105 -4.297560 -0.000483 -0.000436 -0.000043 + 13 h -2.133058 -2.721523 -1.406796 -0.000184 -0.000432 -0.000255 + 14 h 3.413977 -1.232303 -1.910225 0.000525 -0.000602 0.000383 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -267.23842116 5.0D-05 0.00259 0.00097 0.03020 0.07870 1352.0 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38390 0.00184 + 2 Stretch r2 3 2 1.38837 -0.00259 + 3 Bend a2 3 2 1 119.32989 0.00071 + 4 Stretch r3 4 3 1.86678 -0.00060 + 5 Bend a3 4 3 2 102.45765 -0.00242 + 6 Torsion xd3 4 3 2 1 -64.72414 -0.00069 + 7 Stretch r4 5 4 1.29206 0.00159 + 8 Bend a4 5 4 3 108.98545 -0.00028 + 9 Torsion xd4 5 4 3 2 50.63178 -0.00114 + 10 Stretch r5 6 5 1.37437 0.00152 + 11 Bend a5 6 5 4 122.82148 0.00042 + 12 Torsion xd5 6 5 4 3 -71.23629 0.00036 + 13 Stretch rh1 7 1 1.07298 -0.00029 + 14 Bend ah1 7 1 2 120.25647 0.00042 + 15 Torsion xdh1 7 1 2 3 -34.57123 -0.00005 + 16 Stretch rh2 8 1 1.07390 0.00008 + 17 Bend ah2 8 1 2 120.01778 -0.00003 + 18 Torsion xdh2 8 1 2 3 173.23590 0.00008 + 19 Stretch rh3 9 2 1.07336 -0.00039 + 20 Bend ah3 9 2 1 118.46914 0.00138 + 21 Torsion xdh3 9 2 1 3 -154.69265 0.00131 + 22 Stretch rh4 10 3 1.07052 0.00031 + 23 Bend ah4 10 3 2 119.50582 -0.00076 + 24 Torsion xdh4 10 3 2 1 -169.97238 0.00063 + 25 Stretch rh5 11 3 1.07231 -0.00030 + 26 Bend ah5 11 3 2 119.26884 -0.00134 + 27 Torsion xdh5 11 3 2 1 39.26946 0.00114 + 28 Stretch rh6 12 6 1.07424 0.00005 + 29 Bend ah6 12 6 5 119.15595 0.00055 + 30 Torsion xdh6 12 6 5 4 -179.59733 0.00038 + 31 Stretch rh7 13 6 1.07054 0.00021 + 32 Bend ah7 13 6 5 119.37803 0.00028 + 33 Torsion xdh7 13 6 5 4 -26.32831 -0.00039 + 34 Stretch rh8 14 5 1.08132 0.00012 + 35 Bend ah8 14 5 6 117.88374 0.00065 + 36 Torsion xdh8 14 5 6 4 -166.41511 -0.00061 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38390 -0.18863 + 2 Stretch r2 3 2 1.38837 0.22029 + 3 Bend a2 3 2 1 119.32989 0.13917 + 4 Stretch r3 4 3 1.86678 -0.39621 + 5 Bend a3 4 3 2 102.45765 0.42079 + 6 Torsion xd3 4 3 2 1 -64.72414 -0.22914 + 7 Stretch r4 5 4 1.29206 0.23091 + 8 Bend a4 5 4 3 108.98545 0.46028 + 9 Torsion xd4 5 4 3 2 50.63178 0.06157 + 10 Stretch r5 6 5 1.37437 -0.19587 + 11 Bend a5 6 5 4 122.82148 0.12829 + 12 Torsion xd5 6 5 4 3 -71.23629 -0.22111 + 13 Stretch rh1 7 1 1.07298 0.01040 + 14 Bend ah1 7 1 2 120.25647 0.07623 + 15 Torsion xdh1 7 1 2 3 -34.57123 0.18195 + 16 Stretch rh2 8 1 1.07390 0.01442 + 17 Bend ah2 8 1 2 120.01778 0.04362 + 18 Torsion xdh2 8 1 2 3 173.23590 -0.18257 + 19 Stretch rh3 9 2 1.07336 0.00710 + 20 Bend ah3 9 2 1 118.46914 0.00657 + 21 Torsion xdh3 9 2 1 3 -154.69265 0.00820 + 22 Stretch rh4 10 3 1.07052 0.01590 + 23 Bend ah4 10 3 2 119.50582 -0.01432 + 24 Torsion xdh4 10 3 2 1 -169.97238 -0.06552 + 25 Stretch rh5 11 3 1.07231 0.01999 + 26 Bend ah5 11 3 2 119.26884 -0.03566 + 27 Torsion xdh5 11 3 2 1 39.26946 0.09347 + 28 Stretch rh6 12 6 1.07424 0.01294 + 29 Bend ah6 12 6 5 119.15595 -0.02848 + 30 Torsion xdh6 12 6 5 4 -179.59733 -0.06013 + 31 Stretch rh7 13 6 1.07054 0.01276 + 32 Bend ah7 13 6 5 119.37803 0.04267 + 33 Torsion xdh7 13 6 5 4 -26.32831 0.19757 + 34 Stretch rh8 14 5 1.08132 0.00769 + 35 Bend ah8 14 5 6 117.88374 0.00393 + 36 Torsion xdh8 14 5 6 4 -166.41511 -0.04273 + + Restricting large step in mode 3 eval= 6.5D-03 step= 1.4D-01 new= 1.0D-01 + Search mode= 1 eval=-3.1D-01 grad=-1.5D-03 step=-4.9D-03 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90645206 0.98339698 -0.81230959 + 2 c 6.0000 -0.94782391 0.96938224 0.56964427 + 3 c 6.0000 0.24381662 0.90511095 1.27992601 + 4 o 8.0000 0.90086992 -0.79035693 0.81165831 + 5 c 6.0000 0.89766451 -0.88807789 -0.47375605 + 6 c 6.0000 -0.25679220 -1.01669097 -1.20699029 + 7 h 1.0000 -0.09589287 1.46919897 -1.32152054 + 8 h 1.0000 -1.81578941 0.92443331 -1.38023807 + 9 h 1.0000 -1.84659790 0.62946582 1.04848457 + 10 h 1.0000 0.22788721 0.75180575 2.33889627 + 11 h 1.0000 1.10651122 1.43219737 0.92180801 + 12 h 1.0000 -0.18822745 -1.09802408 -2.27578740 + 13 h 1.0000 -1.12399680 -1.44428236 -0.74804767 + 14 h 1.0000 1.80540101 -0.63968573 -1.00639398 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3328323494 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0228480319 2.6852655497 0.3959992075 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1352.5s + + + Starting SCF solution at 1352.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238570329387 + One-electron energy = -824.891603241311 + Two-electron energy = 324.320200562571 + Nuclear repulsion energy = 233.332832349353 + + Time for solution = 19.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.712946 1.858351 -1.535043 -0.000370 0.000026 -0.000107 + 2 c -1.791127 1.831867 1.076472 -0.000397 0.001059 0.000094 + 3 c 0.460747 1.710412 2.418709 0.000006 -0.000644 0.000146 + 4 o 1.702397 -1.493558 1.533812 0.000367 -0.000059 -0.001198 + 5 c 1.696340 -1.678224 -0.895269 -0.000174 0.000367 0.000567 + 6 c -0.485267 -1.921267 -2.280881 -0.000026 -0.000367 0.000041 + 7 h -0.181211 2.776383 -2.497312 0.000277 -0.000027 0.000017 + 8 h -3.431344 1.746926 -2.608272 -0.000107 -0.000204 0.000016 + 9 h -3.489564 1.189518 1.981349 -0.000216 -0.000271 -0.000288 + 10 h 0.430644 1.420707 4.419873 0.000243 0.000151 -0.000063 + 11 h 2.091003 2.706461 1.741965 0.000239 -0.000026 0.000361 + 12 h -0.355698 -2.074965 -4.300615 0.000216 -0.000007 0.000010 + 13 h -2.124046 -2.729298 -1.413605 -0.000069 0.000124 0.000236 + 14 h 3.411713 -1.208831 -1.901809 0.000009 -0.000123 0.000168 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -267.23857033 -1.5D-04 0.00102 0.00030 0.01535 0.04417 1395.8 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38264 0.00007 + 2 Stretch r2 3 2 1.38875 0.00086 + 3 Bend a2 3 2 1 119.07742 -0.00017 + 4 Stretch r3 4 3 1.87766 0.00022 + 5 Bend a3 4 3 2 102.38636 0.00054 + 6 Torsion xd3 4 3 2 1 -65.43815 0.00007 + 7 Stretch r4 5 4 1.28913 -0.00102 + 8 Bend a4 5 4 3 108.43624 0.00045 + 9 Torsion xd4 5 4 3 2 51.52981 -0.00027 + 10 Stretch r5 6 5 1.37366 -0.00023 + 11 Bend a5 6 5 4 122.78109 -0.00005 + 12 Torsion xd5 6 5 4 3 -71.91044 -0.00007 + 13 Stretch rh1 7 1 1.07345 0.00019 + 14 Bend ah1 7 1 2 120.08677 -0.00013 + 15 Torsion xdh1 7 1 2 3 -33.85568 0.00015 + 16 Stretch rh2 8 1 1.07374 0.00009 + 17 Bend ah2 8 1 2 120.18309 -0.00008 + 18 Torsion xdh2 8 1 2 3 173.30673 -0.00018 + 19 Stretch rh3 9 2 1.07360 0.00014 + 20 Bend ah3 9 2 1 118.29740 -0.00042 + 21 Torsion xdh3 9 2 1 3 -156.54677 0.00017 + 22 Stretch rh4 10 3 1.07013 -0.00009 + 23 Bend ah4 10 3 2 119.99848 0.00026 + 24 Torsion xdh4 10 3 2 1 -171.20785 -0.00012 + 25 Stretch rh5 11 3 1.07253 0.00006 + 26 Bend ah5 11 3 2 119.78009 0.00045 + 27 Torsion xdh5 11 3 2 1 37.20525 0.00010 + 28 Stretch rh6 12 6 1.07408 0.00000 + 29 Bend ah6 12 6 5 118.98610 -0.00023 + 30 Torsion xdh6 12 6 5 4 -179.72185 0.00002 + 31 Stretch rh7 13 6 1.07028 0.00011 + 32 Bend ah7 13 6 5 119.30618 -0.00016 + 33 Torsion xdh7 13 6 5 4 -25.75959 0.00019 + 34 Stretch rh8 14 5 1.08138 -0.00010 + 35 Bend ah8 14 5 6 117.64947 0.00016 + 36 Torsion xdh8 14 5 6 4 -166.08891 -0.00010 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 2 overlap= 7.5D-03 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38264 -0.18844 + 2 Stretch r2 3 2 1.38875 0.22079 + 3 Bend a2 3 2 1 119.07742 0.13934 + 4 Stretch r3 4 3 1.87766 -0.39728 + 5 Bend a3 4 3 2 102.38636 0.42139 + 6 Torsion xd3 4 3 2 1 -65.43815 -0.22652 + 7 Stretch r4 5 4 1.28913 0.23048 + 8 Bend a4 5 4 3 108.43624 0.46185 + 9 Torsion xd4 5 4 3 2 51.52981 0.05878 + 10 Stretch r5 6 5 1.37366 -0.19587 + 11 Bend a5 6 5 4 122.78109 0.12823 + 12 Torsion xd5 6 5 4 3 -71.91044 -0.21900 + 13 Stretch rh1 7 1 1.07345 0.01048 + 14 Bend ah1 7 1 2 120.08677 0.07636 + 15 Torsion xdh1 7 1 2 3 -33.85568 0.18006 + 16 Stretch rh2 8 1 1.07374 0.01449 + 17 Bend ah2 8 1 2 120.18309 0.04306 + 18 Torsion xdh2 8 1 2 3 173.30673 -0.18279 + 19 Stretch rh3 9 2 1.07360 0.00720 + 20 Bend ah3 9 2 1 118.29740 0.00629 + 21 Torsion xdh3 9 2 1 3 -156.54677 0.01331 + 22 Stretch rh4 10 3 1.07013 0.01586 + 23 Bend ah4 10 3 2 119.99848 -0.01522 + 24 Torsion xdh4 10 3 2 1 -171.20785 -0.06229 + 25 Stretch rh5 11 3 1.07253 0.02002 + 26 Bend ah5 11 3 2 119.78009 -0.03627 + 27 Torsion xdh5 11 3 2 1 37.20525 0.09898 + 28 Stretch rh6 12 6 1.07408 0.01295 + 29 Bend ah6 12 6 5 118.98610 -0.02836 + 30 Torsion xdh6 12 6 5 4 -179.72185 -0.05971 + 31 Stretch rh7 13 6 1.07028 0.01285 + 32 Bend ah7 13 6 5 119.30618 0.04260 + 33 Torsion xdh7 13 6 5 4 -25.75959 0.19615 + 34 Stretch rh8 14 5 1.08138 0.00760 + 35 Bend ah8 14 5 6 117.64947 0.00465 + 36 Torsion xdh8 14 5 6 4 -166.08891 -0.04368 + + Forcing downhill step in mode 2 eval=-1.5D-03 grad=-6.0D-04 new= 1.0D-01 + Search mode= 1 eval=-3.1D-01 grad= 3.8D-04 step= 1.2D-03 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90998523 0.97901625 -0.81024649 + 2 c 6.0000 -0.94274173 0.96633415 0.57149417 + 3 c 6.0000 0.24969629 0.90621788 1.27631280 + 4 o 8.0000 0.87801822 -0.80363658 0.82475045 + 5 c 6.0000 0.89360927 -0.89247841 -0.46498108 + 6 c 6.0000 -0.25161775 -1.01467827 -1.21400519 + 7 h 1.0000 -0.10753512 1.46742960 -1.32869728 + 8 h 1.0000 -1.82255716 0.91689984 -1.37239250 + 9 h 1.0000 -1.83671117 0.63884217 1.06624406 + 10 h 1.0000 0.23460696 0.76290223 2.33708574 + 11 h 1.0000 1.10935631 1.42685666 0.90216099 + 12 h 1.0000 -0.17503199 -1.08308120 -2.28320383 + 13 h 1.0000 -1.12377065 -1.45017205 -0.77277391 + 14 h 1.0000 1.80524163 -0.63257883 -0.98637409 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3844279194 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.2443663531 2.4273062775 0.5886458730 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1396.4s + + + Starting SCF solution at 1396.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238531400273 + One-electron energy = -824.998559815725 + Two-electron energy = 324.375600496054 + Nuclear repulsion energy = 233.384427919398 + + Time for solution = 19.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.719623 1.850072 -1.531144 0.000627 0.000152 -0.000184 + 2 c -1.781524 1.826107 1.079967 0.001400 -0.000681 0.000153 + 3 c 0.471858 1.712503 2.411881 -0.000732 0.000290 -0.000393 + 4 o 1.659214 -1.518653 1.558552 -0.000707 -0.000606 0.003267 + 5 c 1.688677 -1.686540 -0.878687 0.000361 0.000323 -0.001382 + 6 c -0.475489 -1.917464 -2.294137 0.000130 0.000062 -0.000443 + 7 h -0.203212 2.773040 -2.510874 -0.000426 -0.000089 -0.000356 + 8 h -3.444134 1.732689 -2.593446 0.000236 -0.000125 -0.000116 + 9 h -3.470881 1.207237 2.014909 0.000718 0.000399 0.000919 + 10 h 0.443343 1.441676 4.416452 -0.000530 -0.000378 0.000263 + 11 h 2.096379 2.696368 1.704837 -0.000603 0.000393 -0.000570 + 12 h -0.330763 -2.046727 -4.314630 -0.000546 -0.000030 -0.000035 + 13 h -2.123619 -2.740428 -1.460331 0.000097 0.000009 -0.000419 + 14 h 3.411412 -1.195401 -1.863977 -0.000026 0.000281 -0.000704 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -267.23853140 3.9D-05 0.00293 0.00083 0.01872 0.04616 1437.9 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38219 0.00067 + 2 Stretch r2 3 2 1.38647 -0.00242 + 3 Bend a2 3 2 1 119.22280 0.00082 + 4 Stretch r3 4 3 1.87678 -0.00033 + 5 Bend a3 4 3 2 101.83684 -0.00130 + 6 Torsion xd3 4 3 2 1 -66.52587 0.00025 + 7 Stretch r4 5 4 1.29288 0.00293 + 8 Bend a4 5 4 3 107.85808 -0.00132 + 9 Torsion xd4 5 4 3 2 53.30501 0.00027 + 10 Stretch r5 6 5 1.37387 0.00075 + 11 Bend a5 6 5 4 122.67852 -0.00010 + 12 Torsion xd5 6 5 4 3 -73.13473 -0.00018 + 13 Stretch rh1 7 1 1.07297 -0.00019 + 14 Bend ah1 7 1 2 120.32715 0.00055 + 15 Torsion xdh1 7 1 2 3 -34.02120 -0.00014 + 16 Stretch rh2 8 1 1.07362 -0.00013 + 17 Bend ah2 8 1 2 120.18250 0.00023 + 18 Torsion xdh2 8 1 2 3 173.30212 -0.00013 + 19 Stretch rh3 9 2 1.07294 -0.00030 + 20 Bend ah3 9 2 1 118.91501 0.00128 + 21 Torsion xdh3 9 2 1 3 -157.34756 -0.00012 + 22 Stretch rh4 10 3 1.07052 0.00032 + 23 Bend ah4 10 3 2 119.82883 -0.00057 + 24 Torsion xdh4 10 3 2 1 -171.76650 0.00030 + 25 Stretch rh5 11 3 1.07241 -0.00009 + 26 Bend ah5 11 3 2 119.40776 -0.00096 + 27 Torsion xdh5 11 3 2 1 36.39912 0.00017 + 28 Stretch rh6 12 6 1.07412 0.00000 + 29 Bend ah6 12 6 5 119.26999 0.00059 + 30 Torsion xdh6 12 6 5 4 179.91757 -0.00001 + 31 Stretch rh7 13 6 1.07004 -0.00026 + 32 Bend ah7 13 6 5 119.39379 0.00033 + 33 Torsion xdh7 13 6 5 4 -26.16524 -0.00014 + 34 Stretch rh8 14 5 1.08188 0.00038 + 35 Bend ah8 14 5 6 117.45318 -0.00068 + 36 Torsion xdh8 14 5 6 4 -165.55945 0.00017 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38219 -0.18876 + 2 Stretch r2 3 2 1.38647 0.22073 + 3 Bend a2 3 2 1 119.22280 0.13950 + 4 Stretch r3 4 3 1.87678 -0.39682 + 5 Bend a3 4 3 2 101.83684 0.41599 + 6 Torsion xd3 4 3 2 1 -66.52587 -0.23735 + 7 Stretch r4 5 4 1.29288 0.23044 + 8 Bend a4 5 4 3 107.85808 0.45650 + 9 Torsion xd4 5 4 3 2 53.30501 0.07693 + 10 Stretch r5 6 5 1.37387 -0.19591 + 11 Bend a5 6 5 4 122.67852 0.12712 + 12 Torsion xd5 6 5 4 3 -73.13473 -0.23100 + 13 Stretch rh1 7 1 1.07297 0.01041 + 14 Bend ah1 7 1 2 120.32715 0.07803 + 15 Torsion xdh1 7 1 2 3 -34.02120 0.17832 + 16 Stretch rh2 8 1 1.07362 0.01455 + 17 Bend ah2 8 1 2 120.18250 0.04271 + 18 Torsion xdh2 8 1 2 3 173.30212 -0.18259 + 19 Stretch rh3 9 2 1.07294 0.00706 + 20 Bend ah3 9 2 1 118.91501 0.01105 + 21 Torsion xdh3 9 2 1 3 -157.34756 0.00522 + 22 Stretch rh4 10 3 1.07052 0.01586 + 23 Bend ah4 10 3 2 119.82883 -0.01615 + 24 Torsion xdh4 10 3 2 1 -171.76650 -0.06855 + 25 Stretch rh5 11 3 1.07241 0.02004 + 26 Bend ah5 11 3 2 119.40776 -0.03875 + 27 Torsion xdh5 11 3 2 1 36.39912 0.09005 + 28 Stretch rh6 12 6 1.07412 0.01297 + 29 Bend ah6 12 6 5 119.26999 -0.02618 + 30 Torsion xdh6 12 6 5 4 179.91757 -0.06331 + 31 Stretch rh7 13 6 1.07004 0.01292 + 32 Bend ah7 13 6 5 119.39379 0.04300 + 33 Torsion xdh7 13 6 5 4 -26.16524 0.19185 + 34 Stretch rh8 14 5 1.08188 0.00762 + 35 Bend ah8 14 5 6 117.45318 0.00343 + 36 Torsion xdh8 14 5 6 4 -165.55945 -0.03844 + + Search mode= 1 eval=-3.1D-01 grad=-9.7D-04 step=-3.1D-03 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.91340698 0.98314294 -0.80824969 + 2 c 6.0000 -0.94833417 0.96472290 0.57330397 + 3 c 6.0000 0.24837915 0.90846016 1.27454924 + 4 o 8.0000 0.88102676 -0.80194807 0.81956860 + 5 c 6.0000 0.89436927 -0.89362406 -0.46532333 + 6 c 6.0000 -0.25144763 -1.01364447 -1.21299923 + 7 h 1.0000 -0.10826216 1.47586211 -1.31895716 + 8 h 1.0000 -1.82456483 0.91981089 -1.37275213 + 9 h 1.0000 -1.84498170 0.62891636 1.05827784 + 10 h 1.0000 0.24295042 0.76897368 2.33551858 + 11 h 1.0000 1.11013065 1.42402649 0.89801266 + 12 h 1.0000 -0.17065798 -1.08538302 -2.28161530 + 13 h 1.0000 -1.12480678 -1.44544794 -0.76989614 + 14 h 1.0000 1.81018387 -0.64599455 -0.98406409 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3770998314 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.2933977313 2.4935392640 0.5456751448 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1438.3s + + + Starting SCF solution at 1438.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238559222963 + One-electron energy = -824.982788532319 + Two-electron energy = 324.367129477979 + Nuclear repulsion energy = 233.377099831378 + + Time for solution = 18.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.726089 1.857871 -1.527370 -0.000173 0.000587 0.000166 + 2 c -1.792092 1.823062 1.083387 -0.000521 -0.000704 0.000331 + 3 c 0.469369 1.716741 2.408549 0.000745 0.000369 -0.000361 + 4 o 1.664899 -1.515462 1.548760 -0.000336 -0.000273 -0.002227 + 5 c 1.690113 -1.688705 -0.879334 -0.000161 0.000538 0.001344 + 6 c -0.475167 -1.915510 -2.292236 0.000356 -0.000317 0.000482 + 7 h -0.204586 2.788975 -2.492468 0.000039 0.000175 0.000143 + 8 h -3.447928 1.738191 -2.594125 -0.000077 -0.000250 0.000002 + 9 h -3.486510 1.188480 1.999855 -0.000337 0.000001 -0.000425 + 10 h 0.459110 1.453150 4.413490 0.000154 0.000284 -0.000025 + 11 h 2.097843 2.691020 1.696998 0.000269 -0.000315 0.000096 + 12 h -0.322497 -2.051077 -4.311628 0.000120 0.000070 0.000073 + 13 h -2.125577 -2.731501 -1.454893 -0.000110 0.000015 -0.000032 + 14 h 3.420752 -1.220753 -1.859611 0.000031 -0.000179 0.000432 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -267.23855922 -2.8D-05 0.00230 0.00048 0.00892 0.02537 1478.7 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38212 -0.00031 + 2 Stretch r2 3 2 1.38818 0.00080 + 3 Bend a2 3 2 1 118.92762 -0.00032 + 4 Stretch r3 4 3 1.87956 0.00008 + 5 Bend a3 4 3 2 101.81602 0.00031 + 6 Torsion xd3 4 3 2 1 -66.80651 -0.00038 + 7 Stretch r4 5 4 1.28823 -0.00230 + 8 Bend a4 5 4 3 108.04037 0.00041 + 9 Torsion xd4 5 4 3 2 53.35793 0.00048 + 10 Stretch r5 6 5 1.37343 -0.00057 + 11 Bend a5 6 5 4 122.72129 0.00029 + 12 Torsion xd5 6 5 4 3 -72.77297 -0.00007 + 13 Stretch rh1 7 1 1.07324 0.00004 + 14 Bend ah1 7 1 2 120.04873 -0.00020 + 15 Torsion xdh1 7 1 2 3 -33.74638 -0.00012 + 16 Stretch rh2 8 1 1.07372 0.00008 + 17 Bend ah2 8 1 2 120.21839 -0.00006 + 18 Torsion xdh2 8 1 2 3 173.40771 -0.00023 + 19 Stretch rh3 9 2 1.07329 0.00009 + 20 Bend ah3 9 2 1 118.48679 -0.00056 + 21 Torsion xdh3 9 2 1 3 -157.35561 -0.00011 + 22 Stretch rh4 10 3 1.07011 -0.00006 + 23 Bend ah4 10 3 2 120.11579 0.00017 + 24 Torsion xdh4 10 3 2 1 -172.27608 -0.00025 + 25 Stretch rh5 11 3 1.07248 0.00003 + 26 Bend ah5 11 3 2 119.72598 0.00034 + 27 Torsion xdh5 11 3 2 1 35.66428 -0.00026 + 28 Stretch rh6 12 6 1.07406 -0.00007 + 29 Bend ah6 12 6 5 118.99328 -0.00014 + 30 Torsion xdh6 12 6 5 4 179.97096 -0.00005 + 31 Stretch rh7 13 6 1.07030 0.00007 + 32 Bend ah7 13 6 5 119.38268 0.00009 + 33 Torsion xdh7 13 6 5 4 -26.17943 0.00003 + 34 Stretch rh8 14 5 1.08126 -0.00022 + 35 Bend ah8 14 5 6 117.73993 0.00043 + 36 Torsion xdh8 14 5 6 4 -166.02953 -0.00012 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 2 overlap= 1.2D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38212 -0.18916 + 2 Stretch r2 3 2 1.38818 0.22156 + 3 Bend a2 3 2 1 118.92762 0.14095 + 4 Stretch r3 4 3 1.87956 -0.39774 + 5 Bend a3 4 3 2 101.81602 0.41618 + 6 Torsion xd3 4 3 2 1 -66.80651 -0.23381 + 7 Stretch r4 5 4 1.28823 0.22742 + 8 Bend a4 5 4 3 108.04037 0.45508 + 9 Torsion xd4 5 4 3 2 53.35793 0.07831 + 10 Stretch r5 6 5 1.37343 -0.19649 + 11 Bend a5 6 5 4 122.72129 0.12750 + 12 Torsion xd5 6 5 4 3 -72.77297 -0.23560 + 13 Stretch rh1 7 1 1.07324 0.01042 + 14 Bend ah1 7 1 2 120.04873 0.08039 + 15 Torsion xdh1 7 1 2 3 -33.74638 0.17302 + 16 Stretch rh2 8 1 1.07372 0.01474 + 17 Bend ah2 8 1 2 120.21839 0.04161 + 18 Torsion xdh2 8 1 2 3 173.40771 -0.18474 + 19 Stretch rh3 9 2 1.07329 0.00718 + 20 Bend ah3 9 2 1 118.48679 0.01373 + 21 Torsion xdh3 9 2 1 3 -157.35561 0.00500 + 22 Stretch rh4 10 3 1.07011 0.01587 + 23 Bend ah4 10 3 2 120.11579 -0.01911 + 24 Torsion xdh4 10 3 2 1 -172.27608 -0.06245 + 25 Stretch rh5 11 3 1.07248 0.02014 + 26 Bend ah5 11 3 2 119.72598 -0.04099 + 27 Torsion xdh5 11 3 2 1 35.66428 0.09888 + 28 Stretch rh6 12 6 1.07406 0.01285 + 29 Bend ah6 12 6 5 118.99328 -0.02317 + 30 Torsion xdh6 12 6 5 4 179.97096 -0.06414 + 31 Stretch rh7 13 6 1.07030 0.01306 + 32 Bend ah7 13 6 5 119.38268 0.04324 + 33 Torsion xdh7 13 6 5 4 -26.17943 0.19152 + 34 Stretch rh8 14 5 1.08126 0.00740 + 35 Bend ah8 14 5 6 117.73993 0.00139 + 36 Torsion xdh8 14 5 6 4 -166.02953 -0.03224 + + Forcing downhill step in mode 2 eval=-4.6D-05 grad=-1.4D-04 new= 1.0D-01 + Search mode= 1 eval=-3.1D-01 grad= 2.3D-04 step= 7.5D-04 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90772817 0.99043906 -0.80886722 + 2 c 6.0000 -0.95083552 0.95889279 0.57092625 + 3 c 6.0000 0.23890464 0.91009728 1.28098127 + 4 o 8.0000 0.90633220 -0.79080345 0.81375529 + 5 c 6.0000 0.89885845 -0.88805546 -0.47594645 + 6 c 6.0000 -0.25643021 -1.02052868 -1.20786633 + 7 h 1.0000 -0.08876941 1.46796306 -1.31142163 + 8 h 1.0000 -1.81190888 0.94139704 -1.38480040 + 9 h 1.0000 -1.84764320 0.61794402 1.05148219 + 10 h 1.0000 0.22801916 0.76032177 2.34037785 + 11 h 1.0000 1.09821904 1.43511408 0.91282763 + 12 h 1.0000 -0.18827712 -1.10577216 -2.27642555 + 13 h 1.0000 -1.12431691 -1.44244358 -0.74613975 + 14 h 1.0000 1.80615380 -0.64669235 -1.01350931 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.1077012823 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0228155432 2.6578508718 0.4493740047 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1479.2s + + + Starting SCF solution at 1479.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238498757426 + One-electron energy = -824.458978834397 + Two-electron energy = 324.112778794635 + Nuclear repulsion energy = 233.107701282336 + + Time for solution = 18.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.715358 1.871658 -1.528537 -0.000704 0.001173 0.000065 + 2 c -1.796819 1.812045 1.078894 0.000983 -0.001884 0.000123 + 3 c 0.451464 1.719834 2.420704 -0.002007 0.001683 0.000454 + 4 o 1.712720 -1.494402 1.537775 0.000784 -0.000801 0.003573 + 5 c 1.698596 -1.678181 -0.899408 0.000344 0.001362 -0.002566 + 6 c -0.484583 -1.928520 -2.282536 -0.001285 -0.000417 -0.000770 + 7 h -0.167750 2.774048 -2.478228 0.000267 -0.000774 -0.000174 + 8 h -3.424011 1.778982 -2.616893 0.000347 0.000528 -0.000135 + 9 h -3.491539 1.167745 1.987013 0.000236 -0.000150 0.000104 + 10 h 0.430894 1.436800 4.422673 0.000168 0.000252 -0.000030 + 11 h 2.075333 2.711972 1.724994 0.000157 -0.000563 -0.000241 + 12 h -0.355792 -2.089606 -4.301821 0.000308 -0.000158 -0.000030 + 13 h -2.124651 -2.725823 -1.410000 0.000181 0.000292 0.000242 + 14 h 3.413136 -1.222071 -1.915255 0.000221 -0.000543 -0.000615 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -267.23849876 6.0D-05 0.00369 0.00073 0.02224 0.05608 1519.6 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38083 0.00026 + 2 Stretch r2 3 2 1.38638 -0.00100 + 3 Bend a2 3 2 1 119.06464 0.00003 + 4 Stretch r3 4 3 1.88595 0.00048 + 5 Bend a3 4 3 2 102.03788 -0.00011 + 6 Torsion xd3 4 3 2 1 -66.61368 0.00031 + 7 Stretch r4 5 4 1.29338 0.00369 + 8 Bend a4 5 4 3 108.22825 -0.00032 + 9 Torsion xd4 5 4 3 2 51.50124 -0.00040 + 10 Stretch r5 6 5 1.37403 0.00099 + 11 Bend a5 6 5 4 122.90678 -0.00044 + 12 Torsion xd5 6 5 4 3 -71.83698 0.00046 + 13 Stretch rh1 7 1 1.07298 -0.00006 + 14 Bend ah1 7 1 2 120.13358 0.00024 + 15 Torsion xdh1 7 1 2 3 -31.67672 0.00075 + 16 Stretch rh2 8 1 1.07315 -0.00024 + 17 Bend ah2 8 1 2 120.59241 0.00035 + 18 Torsion xdh2 8 1 2 3 174.60028 0.00046 + 19 Stretch rh3 9 2 1.07305 -0.00010 + 20 Bend ah3 9 2 1 118.74122 0.00018 + 21 Torsion xdh3 9 2 1 3 -157.93584 0.00021 + 22 Stretch rh4 10 3 1.06999 -0.00007 + 23 Bend ah4 10 3 2 120.21810 0.00019 + 24 Torsion xdh4 10 3 2 1 -172.23778 -0.00022 + 25 Stretch rh5 11 3 1.07219 -0.00007 + 26 Bend ah5 11 3 2 119.64902 0.00008 + 27 Torsion xdh5 11 3 2 1 35.34345 -0.00058 + 28 Stretch rh6 12 6 1.07412 0.00006 + 29 Bend ah6 12 6 5 118.96190 -0.00032 + 30 Torsion xdh6 12 6 5 4 -179.41410 0.00016 + 31 Stretch rh7 13 6 1.06978 -0.00016 + 32 Bend ah7 13 6 5 119.35627 -0.00028 + 33 Torsion xdh7 13 6 5 4 -25.15104 0.00027 + 34 Stretch rh8 14 5 1.08186 0.00037 + 35 Bend ah8 14 5 6 117.51390 -0.00045 + 36 Torsion xdh8 14 5 6 4 -166.76558 -0.00062 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38083 -0.18930 + 2 Stretch r2 3 2 1.38638 0.22153 + 3 Bend a2 3 2 1 119.06464 0.14108 + 4 Stretch r3 4 3 1.88595 -0.39725 + 5 Bend a3 4 3 2 102.03788 0.41645 + 6 Torsion xd3 4 3 2 1 -66.61368 -0.23353 + 7 Stretch r4 5 4 1.29338 0.22729 + 8 Bend a4 5 4 3 108.22825 0.45543 + 9 Torsion xd4 5 4 3 2 51.50124 0.07567 + 10 Stretch r5 6 5 1.37403 -0.19655 + 11 Bend a5 6 5 4 122.90678 0.12791 + 12 Torsion xd5 6 5 4 3 -71.83698 -0.23428 + 13 Stretch rh1 7 1 1.07298 0.01042 + 14 Bend ah1 7 1 2 120.13358 0.08044 + 15 Torsion xdh1 7 1 2 3 -31.67672 0.17591 + 16 Stretch rh2 8 1 1.07315 0.01473 + 17 Bend ah2 8 1 2 120.59241 0.04207 + 18 Torsion xdh2 8 1 2 3 174.60028 -0.18307 + 19 Stretch rh3 9 2 1.07305 0.00718 + 20 Bend ah3 9 2 1 118.74122 0.01402 + 21 Torsion xdh3 9 2 1 3 -157.93584 0.00405 + 22 Stretch rh4 10 3 1.06999 0.01587 + 23 Bend ah4 10 3 2 120.21810 -0.01900 + 24 Torsion xdh4 10 3 2 1 -172.23778 -0.06234 + 25 Stretch rh5 11 3 1.07219 0.02013 + 26 Bend ah5 11 3 2 119.64902 -0.04110 + 27 Torsion xdh5 11 3 2 1 35.34345 0.09852 + 28 Stretch rh6 12 6 1.07412 0.01284 + 29 Bend ah6 12 6 5 118.96190 -0.02313 + 30 Torsion xdh6 12 6 5 4 -179.41410 -0.06324 + 31 Stretch rh7 13 6 1.06978 0.01304 + 32 Bend ah7 13 6 5 119.35627 0.04329 + 33 Torsion xdh7 13 6 5 4 -25.15104 0.19299 + 34 Stretch rh8 14 5 1.08186 0.00740 + 35 Bend ah8 14 5 6 117.51390 0.00114 + 36 Torsion xdh8 14 5 6 4 -166.76558 -0.03319 + + Search mode= 1 eval=-3.1D-01 grad=-1.9D-04 step=-6.1D-04 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90775913 0.98232542 -0.81079377 + 2 c 6.0000 -0.94691656 0.96657412 0.57065440 + 3 c 6.0000 0.24573551 0.90616003 1.27843223 + 4 o 8.0000 0.89431160 -0.79381170 0.81524716 + 5 c 6.0000 0.89650003 -0.88971792 -0.47079074 + 6 c 6.0000 -0.25480115 -1.01619843 -1.20919588 + 7 h 1.0000 -0.09915654 1.46915829 -1.32161559 + 8 h 1.0000 -1.81764206 0.92393996 -1.37787593 + 9 h 1.0000 -1.84518094 0.63176366 1.05353279 + 10 h 1.0000 0.23131914 0.75478120 2.33780996 + 11 h 1.0000 1.10630632 1.43202099 0.91350721 + 12 h 1.0000 -0.18374198 -1.09497714 -2.27799543 + 13 h 1.0000 -1.12440053 -1.44516782 -0.75616012 + 14 h 1.0000 1.80600416 -0.63897725 -0.99938246 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3708855273 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.0874378933 2.6019782387 0.4604036747 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1520.1s + + + Starting SCF solution at 1520.1s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238583926182 + One-electron energy = -824.969267811455 + Two-electron energy = 324.359798357932 + Nuclear repulsion energy = 233.370885527341 + + Time for solution = 18.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.715416 1.856326 -1.532178 0.000004 0.000056 0.000191 + 2 c -1.789413 1.826560 1.078380 0.000055 -0.000060 0.000020 + 3 c 0.464373 1.712394 2.415887 0.000166 0.000065 -0.000010 + 4 o 1.690004 -1.500087 1.540594 0.000095 -0.000167 -0.000641 + 5 c 1.694139 -1.681323 -0.889665 -0.000204 0.000346 0.000532 + 6 c -0.481504 -1.920337 -2.285049 0.000282 -0.000102 -0.000029 + 7 h -0.187379 2.776307 -2.497491 0.000001 -0.000066 -0.000058 + 8 h -3.434845 1.745993 -2.603808 -0.000011 -0.000072 -0.000047 + 9 h -3.486886 1.193860 1.990888 -0.000127 0.000069 -0.000081 + 10 h 0.437130 1.426330 4.417820 -0.000053 -0.000164 0.000027 + 11 h 2.090616 2.706127 1.726278 -0.000002 0.000103 -0.000036 + 12 h -0.347222 -2.069207 -4.304787 -0.000079 -0.000096 0.000039 + 13 h -2.124809 -2.730971 -1.428935 -0.000106 0.000109 -0.000008 + 14 h 3.412853 -1.207492 -1.888559 -0.000021 -0.000022 0.000100 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -267.23858393 -8.5D-05 0.00065 0.00013 0.01253 0.03336 1560.1 + ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38209 -0.00009 + 2 Stretch r2 3 2 1.38817 0.00005 + 3 Bend a2 3 2 1 119.06361 -0.00013 + 4 Stretch r3 4 3 1.87752 -0.00007 + 5 Bend a3 4 3 2 102.14636 -0.00012 + 6 Torsion xd3 4 3 2 1 -65.94831 0.00003 + 7 Stretch r4 5 4 1.28961 -0.00065 + 8 Bend a4 5 4 3 108.29673 -0.00005 + 9 Torsion xd4 5 4 3 2 52.12818 -0.00001 + 10 Stretch r5 6 5 1.37358 -0.00007 + 11 Bend a5 6 5 4 122.78659 0.00010 + 12 Torsion xd5 6 5 4 3 -72.23425 0.00006 + 13 Stretch rh1 7 1 1.07321 0.00000 + 14 Bend ah1 7 1 2 120.15024 0.00007 + 15 Torsion xdh1 7 1 2 3 -33.68953 0.00005 + 16 Stretch rh2 8 1 1.07372 0.00004 + 17 Bend ah2 8 1 2 120.21668 0.00003 + 18 Torsion xdh2 8 1 2 3 173.51998 -0.00007 + 19 Stretch rh3 9 2 1.07338 0.00005 + 20 Bend ah3 9 2 1 118.48451 -0.00012 + 21 Torsion xdh3 9 2 1 3 -157.10017 -0.00010 + 22 Stretch rh4 10 3 1.07024 0.00005 + 23 Bend ah4 10 3 2 119.95195 -0.00006 + 24 Torsion xdh4 10 3 2 1 -171.41113 0.00015 + 25 Stretch rh5 11 3 1.07251 0.00006 + 26 Bend ah5 11 3 2 119.64032 -0.00007 + 27 Torsion xdh5 11 3 2 1 36.75718 0.00006 + 28 Stretch rh6 12 6 1.07405 -0.00004 + 29 Bend ah6 12 6 5 119.09420 0.00009 + 30 Torsion xdh6 12 6 5 4 -179.79564 0.00009 + 31 Stretch rh7 13 6 1.07026 0.00004 + 32 Bend ah7 13 6 5 119.36549 0.00008 + 33 Torsion xdh7 13 6 5 4 -25.87169 0.00012 + 34 Stretch rh8 14 5 1.08142 -0.00007 + 35 Bend ah8 14 5 6 117.61392 0.00008 + 36 Torsion xdh8 14 5 6 4 -165.94148 0.00000 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38209 -0.18922 + 2 Stretch r2 3 2 1.38817 0.22161 + 3 Bend a2 3 2 1 119.06361 0.14109 + 4 Stretch r3 4 3 1.87752 -0.39776 + 5 Bend a3 4 3 2 102.14636 0.41659 + 6 Torsion xd3 4 3 2 1 -65.94831 -0.23280 + 7 Stretch r4 5 4 1.28961 0.22719 + 8 Bend a4 5 4 3 108.29673 0.45549 + 9 Torsion xd4 5 4 3 2 52.12818 0.07631 + 10 Stretch r5 6 5 1.37358 -0.19655 + 11 Bend a5 6 5 4 122.78659 0.12775 + 12 Torsion xd5 6 5 4 3 -72.23425 -0.23468 + 13 Stretch rh1 7 1 1.07321 0.01043 + 14 Bend ah1 7 1 2 120.15024 0.08048 + 15 Torsion xdh1 7 1 2 3 -33.68953 0.17379 + 16 Stretch rh2 8 1 1.07372 0.01476 + 17 Bend ah2 8 1 2 120.21668 0.04170 + 18 Torsion xdh2 8 1 2 3 173.51998 -0.18422 + 19 Stretch rh3 9 2 1.07338 0.00720 + 20 Bend ah3 9 2 1 118.48451 0.01375 + 21 Torsion xdh3 9 2 1 3 -157.10017 0.00498 + 22 Stretch rh4 10 3 1.07024 0.01588 + 23 Bend ah4 10 3 2 119.95195 -0.01927 + 24 Torsion xdh4 10 3 2 1 -171.41113 -0.06145 + 25 Stretch rh5 11 3 1.07251 0.02015 + 26 Bend ah5 11 3 2 119.64032 -0.04111 + 27 Torsion xdh5 11 3 2 1 36.75718 0.10002 + 28 Stretch rh6 12 6 1.07405 0.01284 + 29 Bend ah6 12 6 5 119.09420 -0.02301 + 30 Torsion xdh6 12 6 5 4 -179.79564 -0.06365 + 31 Stretch rh7 13 6 1.07026 0.01307 + 32 Bend ah7 13 6 5 119.36549 0.04328 + 33 Torsion xdh7 13 6 5 4 -25.87169 0.19224 + 34 Stretch rh8 14 5 1.08142 0.00738 + 35 Bend ah8 14 5 6 117.61392 0.00123 + 36 Torsion xdh8 14 5 6 4 -165.94148 -0.03235 + + Search mode= 1 eval=-3.1D-01 grad=-1.3D-04 step=-4.2D-04 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90951220 0.98208970 -0.81101157 + 2 c 6.0000 -0.94670817 0.96768115 0.57089675 + 3 c 6.0000 0.24653524 0.90628361 1.27726911 + 4 o 8.0000 0.88847747 -0.79724617 0.81828769 + 5 c 6.0000 0.89569001 -0.89144610 -0.46907055 + 6 c 6.0000 -0.25423051 -1.01477878 -1.21061910 + 7 h 1.0000 -0.10294246 1.47105608 -1.32306432 + 8 h 1.0000 -1.82050702 0.92157350 -1.37592697 + 9 h 1.0000 -1.84242095 0.62997536 1.05628706 + 10 h 1.0000 0.23388990 0.76140900 2.33747791 + 11 h 1.0000 1.10837549 1.42801690 0.90978635 + 12 h 1.0000 -0.17931133 -1.08903940 -2.27956310 + 13 h 1.0000 -1.12386946 -1.44683039 -0.76074409 + 14 h 1.0000 1.80711186 -0.64087104 -0.99463131 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3406207637 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1739128690 2.5630317870 0.4926720747 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1560.6s + + + Starting SCF solution at 1560.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238583084851 + One-electron energy = -824.910218400307 + Two-electron energy = 324.331014551799 + Nuclear repulsion energy = 233.340620763657 + + Time for solution = 18.0s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.718729 1.855880 -1.532590 0.000003 0.000143 -0.000285 + 2 c -1.789019 1.828652 1.078838 -0.000056 0.000377 0.000154 + 3 c 0.465884 1.712628 2.413689 -0.000181 -0.000226 -0.000049 + 4 o 1.678979 -1.506577 1.546340 -0.000143 -0.000171 0.000648 + 5 c 1.692609 -1.684589 -0.886415 0.000191 0.000168 -0.000565 + 6 c -0.480426 -1.917654 -2.287738 -0.000253 -0.000180 -0.000034 + 7 h -0.194533 2.779893 -2.500229 -0.000004 0.000030 -0.000028 + 8 h -3.440259 1.741521 -2.600125 0.000014 -0.000126 0.000044 + 9 h -3.481671 1.190481 1.996093 0.000165 -0.000154 0.000085 + 10 h 0.441988 1.438854 4.417193 0.000070 0.000197 -0.000028 + 11 h 2.094526 2.698561 1.719247 -0.000015 -0.000075 0.000113 + 12 h -0.338849 -2.057986 -4.307750 0.000097 0.000092 -0.000014 + 13 h -2.123805 -2.734113 -1.437598 0.000064 -0.000027 0.000058 + 14 h 3.414946 -1.211071 -1.879581 0.000047 -0.000048 -0.000098 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -267.23858308 8.4D-07 0.00065 0.00015 0.00523 0.01255 1599.7 + ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38248 0.00027 + 2 Stretch r2 3 2 1.38801 -0.00008 + 3 Bend a2 3 2 1 119.08003 0.00021 + 4 Stretch r3 4 3 1.87744 0.00015 + 5 Bend a3 4 3 2 102.10293 0.00008 + 6 Torsion xd3 4 3 2 1 -66.11329 -0.00002 + 7 Stretch r4 5 4 1.29082 0.00065 + 8 Bend a4 5 4 3 108.17644 0.00001 + 9 Torsion xd4 5 4 3 2 52.54729 0.00003 + 10 Stretch r5 6 5 1.37383 0.00008 + 11 Bend a5 6 5 4 122.69672 -0.00011 + 12 Torsion xd5 6 5 4 3 -72.43519 -0.00014 + 13 Stretch rh1 7 1 1.07324 0.00002 + 14 Bend ah1 7 1 2 120.12444 0.00002 + 15 Torsion xdh1 7 1 2 3 -33.94967 -0.00003 + 16 Stretch rh2 8 1 1.07364 -0.00003 + 17 Bend ah2 8 1 2 120.16769 -0.00004 + 18 Torsion xdh2 8 1 2 3 173.34487 -0.00012 + 19 Stretch rh3 9 2 1.07329 -0.00005 + 20 Bend ah3 9 2 1 118.54117 0.00013 + 21 Torsion xdh3 9 2 1 3 -156.78934 0.00019 + 22 Stretch rh4 10 3 1.07014 -0.00006 + 23 Bend ah4 10 3 2 120.00135 0.00008 + 24 Torsion xdh4 10 3 2 1 -171.75070 -0.00018 + 25 Stretch rh5 11 3 1.07239 -0.00009 + 26 Bend ah5 11 3 2 119.66858 0.00011 + 27 Torsion xdh5 11 3 2 1 36.57874 0.00000 + 28 Stretch rh6 12 6 1.07414 0.00001 + 29 Bend ah6 12 6 5 119.01131 -0.00011 + 30 Torsion xdh6 12 6 5 4 -179.98979 -0.00008 + 31 Stretch rh7 13 6 1.07020 -0.00002 + 32 Bend ah7 13 6 5 119.30757 -0.00009 + 33 Torsion xdh7 13 6 5 4 -26.14583 -0.00002 + 34 Stretch rh8 14 5 1.08152 0.00008 + 35 Bend ah8 14 5 6 117.63730 -0.00006 + 36 Torsion xdh8 14 5 6 4 -165.88771 -0.00007 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38248 -0.18913 + 2 Stretch r2 3 2 1.38801 0.22158 + 3 Bend a2 3 2 1 119.08003 0.14136 + 4 Stretch r3 4 3 1.87744 -0.39710 + 5 Bend a3 4 3 2 102.10293 0.41734 + 6 Torsion xd3 4 3 2 1 -66.11329 -0.23003 + 7 Stretch r4 5 4 1.29082 0.22716 + 8 Bend a4 5 4 3 108.17644 0.45710 + 9 Torsion xd4 5 4 3 2 52.54729 0.06957 + 10 Stretch r5 6 5 1.37383 -0.19660 + 11 Bend a5 6 5 4 122.69672 0.12873 + 12 Torsion xd5 6 5 4 3 -72.43519 -0.23164 + 13 Stretch rh1 7 1 1.07324 0.01043 + 14 Bend ah1 7 1 2 120.12444 0.08079 + 15 Torsion xdh1 7 1 2 3 -33.94967 0.17778 + 16 Stretch rh2 8 1 1.07364 0.01476 + 17 Bend ah2 8 1 2 120.16769 0.04230 + 18 Torsion xdh2 8 1 2 3 173.34487 -0.18155 + 19 Stretch rh3 9 2 1.07329 0.00717 + 20 Bend ah3 9 2 1 118.54117 0.01323 + 21 Torsion xdh3 9 2 1 3 -156.78934 0.00061 + 22 Stretch rh4 10 3 1.07014 0.01585 + 23 Bend ah4 10 3 2 120.00135 -0.01977 + 24 Torsion xdh4 10 3 2 1 -171.75070 -0.05657 + 25 Stretch rh5 11 3 1.07239 0.02007 + 26 Bend ah5 11 3 2 119.66858 -0.04114 + 27 Torsion xdh5 11 3 2 1 36.57874 0.10277 + 28 Stretch rh6 12 6 1.07414 0.01280 + 29 Bend ah6 12 6 5 119.01131 -0.02207 + 30 Torsion xdh6 12 6 5 4 -179.98979 -0.06080 + 31 Stretch rh7 13 6 1.07020 0.01306 + 32 Bend ah7 13 6 5 119.30757 0.04385 + 33 Torsion xdh7 13 6 5 4 -26.14583 0.19638 + 34 Stretch rh8 14 5 1.08152 0.00744 + 35 Bend ah8 14 5 6 117.63730 0.00071 + 36 Torsion xdh8 14 5 6 4 -165.88771 -0.03337 + + Search mode= 1 eval=-3.1D-01 grad= 1.2D-04 step= 3.8D-04 + + -------- + Step 27 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90876834 0.98222941 -0.81057698 + 2 c 6.0000 -0.94702141 0.96669986 0.57096356 + 3 c 6.0000 0.24617360 0.90635584 1.27765837 + 4 o 8.0000 0.89117888 -0.79549542 0.81692759 + 5 c 6.0000 0.89611066 -0.89074677 -0.46976075 + 6 c 6.0000 -0.25437037 -1.01552802 -1.20998976 + 7 h 1.0000 -0.10104186 1.47013816 -1.32176237 + 8 h 1.0000 -1.81902996 0.92336972 -1.37692189 + 9 h 1.0000 -1.84419257 0.63084271 1.05504187 + 10 h 1.0000 0.23311908 0.75816079 2.33746297 + 11 h 1.0000 1.10711270 1.43009415 0.91064883 + 12 h 1.0000 -0.18123218 -1.09214321 -2.27885503 + 13 h 1.0000 -1.12412187 -1.44604723 -0.75879869 + 14 h 1.0000 1.80666151 -0.64005658 -0.99666388 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3593337723 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1348735426 2.5784500078 0.4825210901 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1600.2s + + + Starting SCF solution at 1600.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238585962095 + One-electron energy = -824.947168250151 + Two-electron energy = 324.349248515793 + Nuclear repulsion energy = 233.359333772262 + + Time for solution = 14.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.717323 1.856144 -1.531768 0.000020 0.000059 0.000069 + 2 c -1.789611 1.826798 1.078965 0.000012 0.000033 0.000083 + 3 c 0.465201 1.712764 2.414424 0.000012 0.000045 -0.000059 + 4 o 1.684084 -1.503268 1.543769 -0.000032 -0.000150 -0.000020 + 5 c 1.693404 -1.683267 -0.887719 0.000028 0.000215 0.000040 + 6 c -0.480690 -1.919070 -2.286549 0.000006 -0.000090 -0.000043 + 7 h -0.190941 2.778158 -2.497769 -0.000021 -0.000018 -0.000048 + 8 h -3.437468 1.744916 -2.602005 0.000014 -0.000051 -0.000020 + 9 h -3.485019 1.192120 1.993740 -0.000025 -0.000016 -0.000028 + 10 h 0.440531 1.432716 4.417165 -0.000008 -0.000029 0.000009 + 11 h 2.092140 2.702486 1.720877 0.000012 0.000007 -0.000012 + 12 h -0.342479 -2.063851 -4.306412 -0.000004 -0.000017 0.000010 + 13 h -2.124282 -2.732633 -1.433922 -0.000019 0.000037 0.000014 + 14 h 3.414095 -1.209532 -1.883422 0.000005 -0.000024 0.000007 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -267.23858596 -2.9D-06 0.00006 0.00002 0.00253 0.00613 1635.9 + ok ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38216 0.00000 + 2 Stretch r2 3 2 1.38808 -0.00003 + 3 Bend a2 3 2 1 119.05091 -0.00004 + 4 Stretch r3 4 3 1.87739 0.00002 + 5 Bend a3 4 3 2 102.11027 -0.00003 + 6 Torsion xd3 4 3 2 1 -66.08470 0.00000 + 7 Stretch r4 5 4 1.29022 -0.00004 + 8 Bend a4 5 4 3 108.23858 -0.00003 + 9 Torsion xd4 5 4 3 2 52.37729 0.00004 + 10 Stretch r5 6 5 1.37372 0.00003 + 11 Bend a5 6 5 4 122.74349 0.00001 + 12 Torsion xd5 6 5 4 3 -72.33325 -0.00001 + 13 Stretch rh1 7 1 1.07321 0.00000 + 14 Bend ah1 7 1 2 120.13494 0.00006 + 15 Torsion xdh1 7 1 2 3 -33.77000 0.00000 + 16 Stretch rh2 8 1 1.07368 0.00000 + 17 Bend ah2 8 1 2 120.20964 0.00002 + 18 Torsion xdh2 8 1 2 3 173.49440 -0.00005 + 19 Stretch rh3 9 2 1.07333 0.00001 + 20 Bend ah3 9 2 1 118.51914 -0.00004 + 21 Torsion xdh3 9 2 1 3 -157.01763 0.00001 + 22 Stretch rh4 10 3 1.07020 0.00001 + 23 Bend ah4 10 3 2 119.98062 -0.00001 + 24 Torsion xdh4 10 3 2 1 -171.59858 0.00002 + 25 Stretch rh5 11 3 1.07248 0.00002 + 26 Bend ah5 11 3 2 119.64308 0.00000 + 27 Torsion xdh5 11 3 2 1 36.60455 0.00000 + 28 Stretch rh6 12 6 1.07410 -0.00001 + 29 Bend ah6 12 6 5 119.05668 0.00000 + 30 Torsion xdh6 12 6 5 4 -179.89805 0.00002 + 31 Stretch rh7 13 6 1.07023 0.00001 + 32 Bend ah7 13 6 5 119.33933 0.00000 + 33 Torsion xdh7 13 6 5 4 -26.02670 0.00004 + 34 Stretch rh8 14 5 1.08147 0.00000 + 35 Bend ah8 14 5 6 117.62320 0.00001 + 36 Torsion xdh8 14 5 6 4 -165.89609 -0.00002 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38216 -0.18921 + 2 Stretch r2 3 2 1.38808 0.22163 + 3 Bend a2 3 2 1 119.05091 0.14124 + 4 Stretch r3 4 3 1.87739 -0.39696 + 5 Bend a3 4 3 2 102.11027 0.41746 + 6 Torsion xd3 4 3 2 1 -66.08470 -0.22946 + 7 Stretch r4 5 4 1.29022 0.22703 + 8 Bend a4 5 4 3 108.23858 0.45802 + 9 Torsion xd4 5 4 3 2 52.37729 0.06671 + 10 Stretch r5 6 5 1.37372 -0.19668 + 11 Bend a5 6 5 4 122.74349 0.12927 + 12 Torsion xd5 6 5 4 3 -72.33325 -0.23000 + 13 Stretch rh1 7 1 1.07321 0.01043 + 14 Bend ah1 7 1 2 120.13494 0.08065 + 15 Torsion xdh1 7 1 2 3 -33.77000 0.18051 + 16 Stretch rh2 8 1 1.07368 0.01476 + 17 Bend ah2 8 1 2 120.20964 0.04276 + 18 Torsion xdh2 8 1 2 3 173.49440 -0.17907 + 19 Stretch rh3 9 2 1.07333 0.00714 + 20 Bend ah3 9 2 1 118.51914 0.01322 + 21 Torsion xdh3 9 2 1 3 -157.01763 -0.00274 + 22 Stretch rh4 10 3 1.07020 0.01582 + 23 Bend ah4 10 3 2 119.98062 -0.01993 + 24 Torsion xdh4 10 3 2 1 -171.59858 -0.05454 + 25 Stretch rh5 11 3 1.07248 0.02003 + 26 Bend ah5 11 3 2 119.64308 -0.04135 + 27 Torsion xdh5 11 3 2 1 36.60455 0.10317 + 28 Stretch rh6 12 6 1.07410 0.01279 + 29 Bend ah6 12 6 5 119.05668 -0.02152 + 30 Torsion xdh6 12 6 5 4 -179.89805 -0.05953 + 31 Stretch rh7 13 6 1.07023 0.01305 + 32 Bend ah7 13 6 5 119.33933 0.04421 + 33 Torsion xdh7 13 6 5 4 -26.02670 0.19793 + 34 Stretch rh8 14 5 1.08147 0.00745 + 35 Bend ah8 14 5 6 117.62320 0.00041 + 36 Torsion xdh8 14 5 6 4 -165.89609 -0.03345 + + Search mode= 1 eval=-3.1D-01 grad=-3.4D-05 step=-1.1D-04 + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90833366 0.98242290 -0.81102468 + 2 c 6.0000 -0.94700834 0.96660186 0.57057200 + 3 c 6.0000 0.24567161 0.90620393 1.27812887 + 4 o 8.0000 0.89285862 -0.79460026 0.81617825 + 5 c 6.0000 0.89637472 -0.89041953 -0.47049337 + 6 c 6.0000 -0.25476372 -1.01586599 -1.20957592 + 7 h 1.0000 -0.09969870 1.46965054 -1.32146694 + 8 h 1.0000 -1.81853882 0.92412052 -1.37751317 + 9 h 1.0000 -1.84418341 0.63070194 1.05456829 + 10 h 1.0000 0.23191672 0.75754740 2.33783174 + 11 h 1.0000 1.10663580 1.43080705 0.91255753 + 12 h 1.0000 -0.18256650 -1.09327891 -2.27844658 + 13 h 1.0000 -1.12408470 -1.44614354 -0.75736022 + 14 h 1.0000 1.80629824 -0.63987451 -0.99858196 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3514665053 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1143878854 2.5896567997 0.4661124533 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1636.3s + + + Starting SCF solution at 1636.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238585857052 + One-electron energy = -824.931634248873 + Two-electron energy = 324.341581886534 + Nuclear repulsion energy = 233.351466505287 + + Time for solution = 14.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.716502 1.856510 -1.532614 -0.000045 0.000116 -0.000125 + 2 c -1.789586 1.826613 1.078225 0.000030 0.000025 0.000023 + 3 c 0.464252 1.712477 2.415313 -0.000070 -0.000035 0.000051 + 4 o 1.687258 -1.501577 1.542353 0.000019 -0.000113 -0.000008 + 5 c 1.693903 -1.682649 -0.889104 -0.000007 0.000188 -0.000005 + 6 c -0.481434 -1.919708 -2.285767 0.000013 -0.000084 -0.000022 + 7 h -0.188403 2.777237 -2.497210 0.000058 -0.000043 -0.000004 + 8 h -3.436540 1.746335 -2.603122 -0.000026 -0.000054 0.000018 + 9 h -3.485001 1.191854 1.992845 0.000034 -0.000009 0.000029 + 10 h 0.438259 1.431557 4.417861 0.000025 0.000026 -0.000009 + 11 h 2.091238 2.703833 1.724484 -0.000018 0.000009 0.000047 + 12 h -0.345001 -2.065998 -4.305640 -0.000008 -0.000025 0.000012 + 13 h -2.124212 -2.732815 -1.431203 -0.000010 0.000030 0.000009 + 14 h 3.413409 -1.209187 -1.887046 0.000005 -0.000031 -0.000016 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 28 -267.23858586 1.1D-07 0.00011 0.00003 0.00147 0.00363 1671.8 + ok ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38223 0.00011 + 2 Stretch r2 3 2 1.38808 -0.00001 + 3 Bend a2 3 2 1 119.07546 0.00007 + 4 Stretch r3 4 3 1.87749 0.00004 + 5 Bend a3 4 3 2 102.13296 -0.00001 + 6 Torsion xd3 4 3 2 1 -66.01392 0.00002 + 7 Stretch r4 5 4 1.29024 0.00002 + 8 Bend a4 5 4 3 108.27518 0.00001 + 9 Torsion xd4 5 4 3 2 52.22569 -0.00005 + 10 Stretch r5 6 5 1.37372 0.00001 + 11 Bend a5 6 5 4 122.75357 -0.00003 + 12 Torsion xd5 6 5 4 3 -72.25381 -0.00003 + 13 Stretch rh1 7 1 1.07323 0.00003 + 14 Bend ah1 7 1 2 120.11066 -0.00001 + 15 Torsion xdh1 7 1 2 3 -33.69998 0.00006 + 16 Stretch rh2 8 1 1.07368 0.00002 + 17 Bend ah2 8 1 2 120.20086 -0.00003 + 18 Torsion xdh2 8 1 2 3 173.52614 -0.00005 + 19 Stretch rh3 9 2 1.07331 -0.00001 + 20 Bend ah3 9 2 1 118.53531 0.00004 + 21 Torsion xdh3 9 2 1 3 -157.02213 0.00002 + 22 Stretch rh4 10 3 1.07017 -0.00001 + 23 Bend ah4 10 3 2 119.98369 0.00003 + 24 Torsion xdh4 10 3 2 1 -171.58203 -0.00002 + 25 Stretch rh5 11 3 1.07243 -0.00003 + 26 Bend ah5 11 3 2 119.65376 0.00003 + 27 Torsion xdh5 11 3 2 1 36.66741 0.00003 + 28 Stretch rh6 12 6 1.07410 -0.00001 + 29 Bend ah6 12 6 5 119.05528 0.00001 + 30 Torsion xdh6 12 6 5 4 -179.87590 0.00002 + 31 Stretch rh7 13 6 1.07021 0.00000 + 32 Bend ah7 13 6 5 119.34403 0.00000 + 33 Torsion xdh7 13 6 5 4 -26.00686 0.00003 + 34 Stretch rh8 14 5 1.08149 0.00000 + 35 Bend ah8 14 5 6 117.61212 -0.00001 + 36 Torsion xdh8 14 5 6 4 -165.90842 -0.00003 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38223 -0.18895 + 2 Stretch r2 3 2 1.38808 0.22159 + 3 Bend a2 3 2 1 119.07546 0.14183 + 4 Stretch r3 4 3 1.87749 -0.39673 + 5 Bend a3 4 3 2 102.13296 0.41777 + 6 Torsion xd3 4 3 2 1 -66.01392 -0.22826 + 7 Stretch r4 5 4 1.29024 0.22706 + 8 Bend a4 5 4 3 108.27518 0.45860 + 9 Torsion xd4 5 4 3 2 52.22569 0.06418 + 10 Stretch r5 6 5 1.37372 -0.19666 + 11 Bend a5 6 5 4 122.75357 0.12934 + 12 Torsion xd5 6 5 4 3 -72.25381 -0.22891 + 13 Stretch rh1 7 1 1.07323 0.01051 + 14 Bend ah1 7 1 2 120.11066 0.08026 + 15 Torsion xdh1 7 1 2 3 -33.69998 0.18188 + 16 Stretch rh2 8 1 1.07368 0.01480 + 17 Bend ah2 8 1 2 120.20086 0.04250 + 18 Torsion xdh2 8 1 2 3 173.52614 -0.17884 + 19 Stretch rh3 9 2 1.07331 0.00710 + 20 Bend ah3 9 2 1 118.53531 0.01358 + 21 Torsion xdh3 9 2 1 3 -157.02213 -0.00273 + 22 Stretch rh4 10 3 1.07017 0.01577 + 23 Bend ah4 10 3 2 119.98369 -0.01979 + 24 Torsion xdh4 10 3 2 1 -171.58203 -0.05435 + 25 Stretch rh5 11 3 1.07243 0.01994 + 26 Bend ah5 11 3 2 119.65376 -0.04108 + 27 Torsion xdh5 11 3 2 1 36.66741 0.10429 + 28 Stretch rh6 12 6 1.07410 0.01277 + 29 Bend ah6 12 6 5 119.05528 -0.02150 + 30 Torsion xdh6 12 6 5 4 -179.87590 -0.05906 + 31 Stretch rh7 13 6 1.07021 0.01304 + 32 Bend ah7 13 6 5 119.34403 0.04430 + 33 Torsion xdh7 13 6 5 4 -26.00686 0.19844 + 34 Stretch rh8 14 5 1.08149 0.00747 + 35 Bend ah8 14 5 6 117.61212 0.00021 + 36 Torsion xdh8 14 5 6 4 -165.90842 -0.03381 + + Search mode= 1 eval=-3.1D-01 grad=-8.6D-06 step=-2.8D-05 + + -------- + Step 29 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90850301 0.98223202 -0.81071682 + 2 c 6.0000 -0.94708679 0.96662419 0.57080079 + 3 c 6.0000 0.24591691 0.90620639 1.27786108 + 4 o 8.0000 0.89241259 -0.79467311 0.81652262 + 5 c 6.0000 0.89630772 -0.89065463 -0.47015417 + 6 c 6.0000 -0.25460960 -1.01565226 -1.20965494 + 7 h 1.0000 -0.10044192 1.46994599 -1.32154439 + 8 h 1.0000 -1.81858974 0.92399570 -1.37738050 + 9 h 1.0000 -1.84434715 0.63069116 1.05465658 + 10 h 1.0000 0.23241881 0.75748431 2.33758082 + 11 h 1.0000 1.10672080 1.43066432 0.91158919 + 12 h 1.0000 -0.18197600 -1.09279249 -2.27852063 + 13 h 1.0000 -1.12415636 -1.44592689 -0.75785768 + 14 h 1.0000 1.80651165 -0.64027128 -0.99780812 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3589524411 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1194886877 2.5869219667 0.4756665579 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1672.3s + + + Starting SCF solution at 1672.4s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238586117841 + One-electron energy = -824.946305664347 + Two-electron energy = 324.348767105367 + Nuclear repulsion energy = 233.358952441139 + + Time for solution = 14.3s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.716822 1.856149 -1.532033 0.000002 0.000013 0.000048 + 2 c -1.789735 1.826655 1.078657 0.000030 0.000050 0.000063 + 3 c 0.464716 1.712482 2.414807 -0.000022 0.000020 -0.000022 + 4 o 1.686415 -1.501714 1.543004 0.000030 -0.000093 -0.000014 + 5 c 1.693776 -1.683093 -0.888463 -0.000014 0.000142 0.000017 + 6 c -0.481142 -1.919304 -2.285916 0.000006 -0.000056 -0.000041 + 7 h -0.189808 2.777795 -2.497357 -0.000026 -0.000022 -0.000039 + 8 h -3.436636 1.746099 -2.602872 0.000024 -0.000016 -0.000021 + 9 h -3.485311 1.191833 1.993012 -0.000015 -0.000012 -0.000020 + 10 h 0.439208 1.431438 4.417387 -0.000012 -0.000029 0.000003 + 11 h 2.091399 2.703564 1.722654 0.000004 0.000013 -0.000005 + 12 h -0.343885 -2.065078 -4.305780 0.000001 -0.000018 0.000008 + 13 h -2.124347 -2.732406 -1.432143 -0.000013 0.000035 0.000016 + 14 h 3.413812 -1.209937 -1.885584 0.000005 -0.000027 0.000006 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 29 -267.23858612 -2.6D-07 0.00005 0.00002 0.00063 0.00183 1707.8 + ok ok ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38214 0.00001 + 2 Stretch r2 3 2 1.38811 -0.00003 + 3 Bend a2 3 2 1 119.05430 -0.00002 + 4 Stretch r3 4 3 1.87717 0.00002 + 5 Bend a3 4 3 2 102.13675 -0.00002 + 6 Torsion xd3 4 3 2 1 -66.03444 0.00001 + 7 Stretch r4 5 4 1.29026 -0.00001 + 8 Bend a4 5 4 3 108.27168 -0.00002 + 9 Torsion xd4 5 4 3 2 52.27457 0.00001 + 10 Stretch r5 6 5 1.37372 0.00002 + 11 Bend a5 6 5 4 122.75630 0.00001 + 12 Torsion xd5 6 5 4 3 -72.25191 0.00002 + 13 Stretch rh1 7 1 1.07321 -0.00001 + 14 Bend ah1 7 1 2 120.12694 0.00005 + 15 Torsion xdh1 7 1 2 3 -33.75293 0.00001 + 16 Stretch rh2 8 1 1.07367 -0.00001 + 17 Bend ah2 8 1 2 120.21656 0.00003 + 18 Torsion xdh2 8 1 2 3 173.52901 -0.00002 + 19 Stretch rh3 9 2 1.07333 0.00001 + 20 Bend ah3 9 2 1 118.51989 -0.00003 + 21 Torsion xdh3 9 2 1 3 -157.01273 0.00001 + 22 Stretch rh4 10 3 1.07019 0.00001 + 23 Bend ah4 10 3 2 119.97322 -0.00001 + 24 Torsion xdh4 10 3 2 1 -171.56949 0.00003 + 25 Stretch rh5 11 3 1.07247 0.00001 + 26 Bend ah5 11 3 2 119.64186 -0.00001 + 27 Torsion xdh5 11 3 2 1 36.65936 0.00001 + 28 Stretch rh6 12 6 1.07410 -0.00001 + 29 Bend ah6 12 6 5 119.05020 0.00000 + 30 Torsion xdh6 12 6 5 4 -179.90225 0.00002 + 31 Stretch rh7 13 6 1.07022 0.00000 + 32 Bend ah7 13 6 5 119.34364 0.00000 + 33 Torsion xdh7 13 6 5 4 -26.03765 0.00004 + 34 Stretch rh8 14 5 1.08147 0.00000 + 35 Bend ah8 14 5 6 117.61641 0.00001 + 36 Torsion xdh8 14 5 6 4 -165.88800 -0.00003 + + Hessian eigenvalues: positive= 34 negative= 2 zero= 0 + Maximum overlap only with negative modes + Maximum overlap of modes: mode= 1 overlap= 1.0D+00 mode= 2 overlap= 1.7D-02 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38214 -0.18920 + 2 Stretch r2 3 2 1.38811 0.22202 + 3 Bend a2 3 2 1 119.05430 0.13703 + 4 Stretch r3 4 3 1.87717 -0.40151 + 5 Bend a3 4 3 2 102.13675 0.41850 + 6 Torsion xd3 4 3 2 1 -66.03444 -0.23373 + 7 Stretch r4 5 4 1.29026 0.22752 + 8 Bend a4 5 4 3 108.27168 0.45769 + 9 Torsion xd4 5 4 3 2 52.27457 0.07758 + 10 Stretch r5 6 5 1.37372 -0.19661 + 11 Bend a5 6 5 4 122.75630 0.12941 + 12 Torsion xd5 6 5 4 3 -72.25191 -0.22921 + 13 Stretch rh1 7 1 1.07321 0.01047 + 14 Bend ah1 7 1 2 120.12694 0.08396 + 15 Torsion xdh1 7 1 2 3 -33.75293 0.16760 + 16 Stretch rh2 8 1 1.07367 0.01487 + 17 Bend ah2 8 1 2 120.21656 0.04584 + 18 Torsion xdh2 8 1 2 3 173.52901 -0.17890 + 19 Stretch rh3 9 2 1.07333 0.00719 + 20 Bend ah3 9 2 1 118.51989 0.01025 + 21 Torsion xdh3 9 2 1 3 -157.01273 0.00038 + 22 Stretch rh4 10 3 1.07019 0.01591 + 23 Bend ah4 10 3 2 119.97322 -0.02206 + 24 Torsion xdh4 10 3 2 1 -171.56949 -0.05155 + 25 Stretch rh5 11 3 1.07247 0.02017 + 26 Bend ah5 11 3 2 119.64186 -0.04386 + 27 Torsion xdh5 11 3 2 1 36.65936 0.10251 + 28 Stretch rh6 12 6 1.07410 0.01278 + 29 Bend ah6 12 6 5 119.05020 -0.02276 + 30 Torsion xdh6 12 6 5 4 -179.90225 -0.06650 + 31 Stretch rh7 13 6 1.07022 0.01311 + 32 Bend ah7 13 6 5 119.34364 0.04425 + 33 Torsion xdh7 13 6 5 4 -26.03765 0.18947 + 34 Stretch rh8 14 5 1.08147 0.00735 + 35 Bend ah8 14 5 6 117.61641 0.00116 + 36 Torsion xdh8 14 5 6 4 -165.88800 -0.02811 + + Forcing downhill step in mode 2 eval=-3.3D-03 grad= 3.9D-05 new=-1.0D-01 + Search mode= 1 eval=-3.1D-01 grad=-3.0D-05 step=-9.7D-05 + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.91318015 0.97917204 -0.81109339 + 2 c 6.0000 -0.94541656 0.96836294 0.57191483 + 3 c 6.0000 0.25147767 0.90680652 1.27284968 + 4 o 8.0000 0.86664837 -0.80624468 0.82470583 + 5 c 6.0000 0.89206272 -0.89522971 -0.46169638 + 6 c 6.0000 -0.25127043 -1.01155914 -1.21515509 + 7 h 1.0000 -0.10893083 1.47313904 -1.32350874 + 8 h 1.0000 -1.82948762 0.91149860 -1.36786967 + 9 h 1.0000 -1.83850231 0.63454976 1.06443149 + 10 h 1.0000 0.24657106 0.77324391 2.33452928 + 11 h 1.0000 1.11414584 1.42004809 0.89574107 + 12 h 1.0000 -0.16831990 -1.07529632 -2.28421939 + 13 h 1.0000 -1.12304853 -1.45487943 -0.78003438 + 14 h 1.0000 1.80782854 -0.63573822 -0.97522128 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.4644027351 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.4447282447 2.4224850035 0.5714774134 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1708.3s + + + Starting SCF solution at 1708.3s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238517661298 + One-electron energy = -825.155569654291 + Two-electron energy = 324.452649257895 + Nuclear repulsion energy = 233.464402735098 + + Time for solution = 18.9s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.725660 1.850367 -1.532744 0.000302 0.000563 -0.001538 + 2 c -1.786578 1.829941 1.080762 -0.000634 0.000015 0.000159 + 3 c 0.475224 1.713616 2.405337 0.000581 -0.000395 -0.000221 + 4 o 1.637728 -1.523582 1.558468 -0.001542 0.000098 -0.000685 + 5 c 1.685754 -1.691739 -0.872480 0.001110 -0.000412 0.000734 + 6 c -0.474832 -1.911570 -2.296310 -0.000108 0.000259 0.000589 + 7 h -0.205849 2.783829 -2.501069 0.000841 0.000473 0.000386 + 8 h -3.457230 1.722483 -2.584899 -0.000861 -0.000750 0.000438 + 9 h -3.474266 1.199125 2.011484 0.000322 -0.000040 0.000324 + 10 h 0.465952 1.461219 4.411621 0.000407 0.000397 -0.000092 + 11 h 2.105430 2.683502 1.692705 -0.000158 -0.000115 0.000356 + 12 h -0.318078 -2.032015 -4.316549 -0.000269 0.000171 0.000035 + 13 h -2.122254 -2.749323 -1.474051 0.000074 -0.000566 -0.000392 + 14 h 3.416301 -1.201371 -1.842901 -0.000064 0.000301 -0.000094 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -267.23851766 6.8D-05 0.00096 0.00044 0.01890 0.04827 1748.3 + + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38343 0.00072 + 2 Stretch r2 3 2 1.38840 0.00015 + 3 Bend a2 3 2 1 119.00965 0.00024 + 4 Stretch r3 4 3 1.87452 -0.00017 + 5 Bend a3 4 3 2 101.69672 -0.00022 + 6 Torsion xd3 4 3 2 1 -66.76658 -0.00039 + 7 Stretch r4 5 4 1.28973 -0.00084 + 8 Bend a4 5 4 3 107.93720 -0.00006 + 9 Torsion xd4 5 4 3 2 54.12640 0.00019 + 10 Stretch r5 6 5 1.37421 0.00014 + 11 Bend a5 6 5 4 122.43341 -0.00049 + 12 Torsion xd5 6 5 4 3 -73.37263 -0.00096 + 13 Stretch rh1 7 1 1.07396 0.00066 + 14 Bend ah1 7 1 2 119.86953 -0.00086 + 15 Torsion xdh1 7 1 2 3 -34.38880 0.00004 + 16 Stretch rh2 8 1 1.07434 0.00056 + 17 Bend ah2 8 1 2 119.84982 -0.00092 + 18 Torsion xdh2 8 1 2 3 172.91991 -0.00063 + 19 Stretch rh3 9 2 1.07313 -0.00011 + 20 Bend ah3 9 2 1 118.72708 0.00045 + 21 Torsion xdh3 9 2 1 3 -156.82745 0.00014 + 22 Stretch rh4 10 3 1.07006 -0.00014 + 23 Bend ah4 10 3 2 120.16411 0.00044 + 24 Torsion xdh4 10 3 2 1 -172.28429 -0.00035 + 25 Stretch rh5 11 3 1.07230 -0.00031 + 26 Bend ah5 11 3 2 119.65447 0.00025 + 27 Torsion xdh5 11 3 2 1 36.10831 0.00012 + 28 Stretch rh6 12 6 1.07417 -0.00007 + 29 Bend ah6 12 6 5 119.10778 0.00027 + 30 Torsion xdh6 12 6 5 4 179.58736 -0.00017 + 31 Stretch rh7 13 6 1.07045 0.00001 + 32 Bend ah7 13 6 5 119.32539 0.00024 + 33 Torsion xdh7 13 6 5 4 -27.01199 -0.00061 + 34 Stretch rh8 14 5 1.08151 0.00006 + 35 Bend ah8 14 5 6 117.67534 -0.00013 + 36 Torsion xdh8 14 5 6 4 -165.25125 0.00028 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38343 -0.18911 + 2 Stretch r2 3 2 1.38840 0.22204 + 3 Bend a2 3 2 1 119.00965 0.13693 + 4 Stretch r3 4 3 1.87452 -0.40173 + 5 Bend a3 4 3 2 101.69672 0.41780 + 6 Torsion xd3 4 3 2 1 -66.76658 -0.23493 + 7 Stretch r4 5 4 1.28973 0.22751 + 8 Bend a4 5 4 3 107.93720 0.45713 + 9 Torsion xd4 5 4 3 2 54.12640 0.08061 + 10 Stretch r5 6 5 1.37421 -0.19657 + 11 Bend a5 6 5 4 122.43341 0.12891 + 12 Torsion xd5 6 5 4 3 -73.37263 -0.23097 + 13 Stretch rh1 7 1 1.07396 0.01050 + 14 Bend ah1 7 1 2 119.86953 0.08363 + 15 Torsion xdh1 7 1 2 3 -34.38880 0.16654 + 16 Stretch rh2 8 1 1.07434 0.01490 + 17 Bend ah2 8 1 2 119.84982 0.04533 + 18 Torsion xdh2 8 1 2 3 172.91991 -0.17984 + 19 Stretch rh3 9 2 1.07313 0.00718 + 20 Bend ah3 9 2 1 118.72708 0.01055 + 21 Torsion xdh3 9 2 1 3 -156.82745 0.00067 + 22 Stretch rh4 10 3 1.07006 0.01590 + 23 Bend ah4 10 3 2 120.16411 -0.02179 + 24 Torsion xdh4 10 3 2 1 -172.28429 -0.05270 + 25 Stretch rh5 11 3 1.07230 0.02018 + 26 Bend ah5 11 3 2 119.65447 -0.04387 + 27 Torsion xdh5 11 3 2 1 36.10831 0.10158 + 28 Stretch rh6 12 6 1.07417 0.01279 + 29 Bend ah6 12 6 5 119.10778 -0.02269 + 30 Torsion xdh6 12 6 5 4 179.58736 -0.06732 + 31 Stretch rh7 13 6 1.07045 0.01313 + 32 Bend ah7 13 6 5 119.32539 0.04420 + 33 Torsion xdh7 13 6 5 4 -27.01199 0.18792 + 34 Stretch rh8 14 5 1.08151 0.00735 + 35 Bend ah8 14 5 6 117.67534 0.00128 + 36 Torsion xdh8 14 5 6 4 -165.25125 -0.02708 + + Search mode= 1 eval=-3.1D-01 grad=-1.5D-04 step=-4.9D-04 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90866313 0.98205802 -0.81069459 + 2 c 6.0000 -0.94706545 0.96657304 0.57084854 + 3 c 6.0000 0.24610729 0.90620990 1.27766563 + 4 o 8.0000 0.89159155 -0.79503076 0.81684602 + 5 c 6.0000 0.89616450 -0.89089436 -0.46985320 + 6 c 6.0000 -0.25451515 -1.01547723 -1.20982317 + 7 h 1.0000 -0.10073267 1.47002890 -1.32151090 + 8 h 1.0000 -1.81890347 0.92371186 -1.37711989 + 9 h 1.0000 -1.84418939 0.63074789 1.05501444 + 10 h 1.0000 0.23292367 0.75815136 2.33747849 + 11 h 1.0000 1.10692909 1.43028890 0.91089587 + 12 h 1.0000 -0.18147363 -1.09208500 -2.27870656 + 13 h 1.0000 -1.12413839 -1.44624400 -0.75862288 + 14 h 1.0000 1.80654305 -0.64016509 -0.99704398 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3638702200 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1303224229 2.5794853706 0.4800131759 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1748.8s + + + Starting SCF solution at 1748.9s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238586233962 + One-electron energy = -824.956096366526 + Two-electron energy = 324.353639912566 + Nuclear repulsion energy = 233.363870219997 + + Time for solution = 18.8s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.717124 1.855821 -1.531991 0.000011 0.000020 0.000017 + 2 c -1.789694 1.826558 1.078747 0.000001 0.000034 0.000045 + 3 c 0.465075 1.712488 2.414438 0.000006 0.000006 -0.000020 + 4 o 1.684864 -1.502390 1.543615 -0.000016 -0.000062 -0.000008 + 5 c 1.693505 -1.683546 -0.887894 0.000015 0.000080 0.000008 + 6 c -0.480964 -1.918974 -2.286234 0.000002 -0.000032 -0.000018 + 7 h -0.190357 2.777952 -2.497293 -0.000011 -0.000007 -0.000024 + 8 h -3.437229 1.745562 -2.602379 0.000008 -0.000024 -0.000009 + 9 h -3.485013 1.191941 1.993688 -0.000006 -0.000012 -0.000009 + 10 h 0.440162 1.432698 4.417194 -0.000004 -0.000008 0.000002 + 11 h 2.091793 2.702854 1.721344 0.000002 0.000006 -0.000001 + 12 h -0.342935 -2.063741 -4.306131 -0.000002 -0.000005 0.000006 + 13 h -2.124314 -2.733005 -1.433589 -0.000007 0.000012 0.000007 + 14 h 3.413871 -1.209737 -1.884140 0.000001 -0.000009 0.000005 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -267.23858623 -6.9D-05 0.00003 0.00001 0.01838 0.04752 1789.1 + ok ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38216 0.00002 + 2 Stretch r2 3 2 1.38813 -0.00001 + 3 Bend a2 3 2 1 119.04945 -0.00001 + 4 Stretch r3 4 3 1.87703 0.00001 + 5 Bend a3 4 3 2 102.12204 -0.00002 + 6 Torsion xd3 4 3 2 1 -66.06455 0.00000 + 7 Stretch r4 5 4 1.29027 -0.00001 + 8 Bend a4 5 4 3 108.26323 -0.00002 + 9 Torsion xd4 5 4 3 2 52.33626 0.00002 + 10 Stretch r5 6 5 1.37373 0.00001 + 11 Bend a5 6 5 4 122.74723 0.00000 + 12 Torsion xd5 6 5 4 3 -72.27744 0.00000 + 13 Stretch rh1 7 1 1.07322 0.00000 + 14 Bend ah1 7 1 2 120.11669 0.00003 + 15 Torsion xdh1 7 1 2 3 -33.77116 0.00000 + 16 Stretch rh2 8 1 1.07368 0.00000 + 17 Bend ah2 8 1 2 120.20907 0.00001 + 18 Torsion xdh2 8 1 2 3 173.52547 -0.00002 + 19 Stretch rh3 9 2 1.07332 0.00000 + 20 Bend ah3 9 2 1 118.52980 -0.00001 + 21 Torsion xdh3 9 2 1 3 -157.01458 0.00001 + 22 Stretch rh4 10 3 1.07019 0.00000 + 23 Bend ah4 10 3 2 119.97880 0.00000 + 24 Torsion xdh4 10 3 2 1 -171.60505 0.00001 + 25 Stretch rh5 11 3 1.07247 0.00000 + 26 Bend ah5 11 3 2 119.63946 0.00000 + 27 Torsion xdh5 11 3 2 1 36.63209 0.00000 + 28 Stretch rh6 12 6 1.07411 -0.00001 + 29 Bend ah6 12 6 5 119.04803 0.00000 + 30 Torsion xdh6 12 6 5 4 -179.93063 0.00000 + 31 Stretch rh7 13 6 1.07023 0.00000 + 32 Bend ah7 13 6 5 119.34275 0.00000 + 33 Torsion xdh7 13 6 5 4 -26.08614 0.00001 + 34 Stretch rh8 14 5 1.08147 0.00000 + 35 Bend ah8 14 5 6 117.61686 0.00001 + 36 Torsion xdh8 14 5 6 4 -165.85225 -0.00001 + + Hessian eigenvalues: positive= 35 negative= 1 zero= 0 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 + + The mode being followed to the saddle point + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Sadmode + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38216 -0.18913 + 2 Stretch r2 3 2 1.38813 0.22204 + 3 Bend a2 3 2 1 119.04945 0.13695 + 4 Stretch r3 4 3 1.87703 -0.40170 + 5 Bend a3 4 3 2 102.12204 0.41790 + 6 Torsion xd3 4 3 2 1 -66.06455 -0.23475 + 7 Stretch r4 5 4 1.29027 0.22751 + 8 Bend a4 5 4 3 108.26323 0.45722 + 9 Torsion xd4 5 4 3 2 52.33626 0.08015 + 10 Stretch r5 6 5 1.37373 -0.19657 + 11 Bend a5 6 5 4 122.74723 0.12899 + 12 Torsion xd5 6 5 4 3 -72.27744 -0.23071 + 13 Stretch rh1 7 1 1.07322 0.01050 + 14 Bend ah1 7 1 2 120.11669 0.08368 + 15 Torsion xdh1 7 1 2 3 -33.77116 0.16670 + 16 Stretch rh2 8 1 1.07368 0.01490 + 17 Bend ah2 8 1 2 120.20907 0.04541 + 18 Torsion xdh2 8 1 2 3 173.52547 -0.17970 + 19 Stretch rh3 9 2 1.07332 0.00718 + 20 Bend ah3 9 2 1 118.52980 0.01050 + 21 Torsion xdh3 9 2 1 3 -157.01458 0.00063 + 22 Stretch rh4 10 3 1.07019 0.01590 + 23 Bend ah4 10 3 2 119.97880 -0.02183 + 24 Torsion xdh4 10 3 2 1 -171.60505 -0.05253 + 25 Stretch rh5 11 3 1.07247 0.02018 + 26 Bend ah5 11 3 2 119.63946 -0.04387 + 27 Torsion xdh5 11 3 2 1 36.63209 0.10172 + 28 Stretch rh6 12 6 1.07411 0.01279 + 29 Bend ah6 12 6 5 119.04803 -0.02270 + 30 Torsion xdh6 12 6 5 4 -179.93063 -0.06720 + 31 Stretch rh7 13 6 1.07023 0.01313 + 32 Bend ah7 13 6 5 119.34275 0.04421 + 33 Torsion xdh7 13 6 5 4 -26.08614 0.18815 + 34 Stretch rh8 14 5 1.08147 0.00735 + 35 Bend ah8 14 5 6 117.61686 0.00126 + 36 Torsion xdh8 14 5 6 4 -165.85225 -0.02724 + + Search mode= 1 eval=-3.1D-01 grad=-2.3D-05 step=-7.4D-05 + + -------- + Step 32 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90861703 0.98206114 -0.81072968 + 2 c 6.0000 -0.94709231 0.96652577 0.57080579 + 3 c 6.0000 0.24603987 0.90619520 1.27768941 + 4 o 8.0000 0.89183951 -0.79484211 0.81676386 + 5 c 6.0000 0.89620568 -0.89087494 -0.46991797 + 6 c 6.0000 -0.25456223 -1.01550716 -1.20975881 + 7 h 1.0000 -0.10054531 1.46998812 -1.32137599 + 8 h 1.0000 -1.81884956 0.92386204 -1.37718994 + 9 h 1.0000 -1.84424101 0.63074997 1.05495222 + 10 h 1.0000 0.23282185 0.75801695 2.33748356 + 11 h 1.0000 1.10682768 1.43041463 0.91105553 + 12 h 1.0000 -0.18160952 -1.09224716 -2.27864208 + 13 h 1.0000 -1.12414940 -1.44625788 -0.75848387 + 14 h 1.0000 1.80650964 -0.64021116 -0.99727818 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3642288232 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1275533235 2.5813254957 0.4784115851 + + NWChem SCF Module + ----------------- + + + Claisen rearrangement + + + + ao basis = "ao basis" + functions = 70 + atoms = 14 + closed shells = 23 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /tmp/sadbig.movecs + output vectors = /tmp/sadbig.movecs + use symmetry = F + symmetry adapt = F + + + Forming initial guess at 1789.5s + + + Starting SCF solution at 1789.6s + + + + Final RHF results + ------------------ + + Total SCF energy = -267.238586266075 + One-electron energy = -824.956807434838 + Two-electron energy = 324.353992345548 + Nuclear repulsion energy = 233.364228823215 + + Time for solution = 13.4s + + + NWChem Gradients Module + ----------------------- + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c -1.717037 1.855826 -1.532057 0.000005 0.000016 0.000004 + 2 c -1.789745 1.826469 1.078667 0.000007 0.000025 0.000032 + 3 c 0.464948 1.712461 2.414483 -0.000005 0.000005 -0.000017 + 4 o 1.685332 -1.502034 1.543460 -0.000006 -0.000045 -0.000015 + 5 c 1.693583 -1.683510 -0.888016 0.000011 0.000067 0.000021 + 6 c -0.481053 -1.919030 -2.286113 -0.000001 -0.000023 -0.000015 + 7 h -0.190003 2.777875 -2.497039 0.000001 -0.000005 -0.000012 + 8 h -3.437127 1.745846 -2.602512 -0.000002 -0.000021 -0.000003 + 9 h -3.485110 1.191945 1.993571 -0.000002 -0.000007 -0.000006 + 10 h 0.439969 1.432444 4.417203 0.000001 -0.000011 0.000000 + 11 h 2.091601 2.703092 1.721645 -0.000001 0.000005 0.000003 + 12 h -0.343192 -2.064048 -4.306009 -0.000005 -0.000007 0.000005 + 13 h -2.124334 -2.733031 -1.433327 -0.000005 0.000010 0.000002 + 14 h 3.413808 -1.209824 -1.884582 0.000002 -0.000009 0.000002 + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -267.23858627 -3.2D-08 0.00002 0.00001 0.00019 0.00047 1824.3 + ok ok ok ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38216 0.00001 + 2 Stretch r2 3 2 1.38812 -0.00001 + 3 Bend a2 3 2 1 119.04975 -0.00001 + 4 Stretch r3 4 3 1.87698 0.00001 + 5 Bend a3 4 3 2 102.12636 -0.00001 + 6 Torsion xd3 4 3 2 1 -66.05745 0.00000 + 7 Stretch r4 5 4 1.29027 -0.00002 + 8 Bend a4 5 4 3 108.27040 -0.00001 + 9 Torsion xd4 5 4 3 2 52.31610 0.00001 + 10 Stretch r5 6 5 1.37374 0.00002 + 11 Bend a5 6 5 4 122.75039 0.00000 + 12 Torsion xd5 6 5 4 3 -72.25998 0.00000 + 13 Stretch rh1 7 1 1.07322 0.00000 + 14 Bend ah1 7 1 2 120.10993 0.00001 + 15 Torsion xdh1 7 1 2 3 -33.76142 0.00000 + 16 Stretch rh2 8 1 1.07368 0.00000 + 17 Bend ah2 8 1 2 120.20805 0.00000 + 18 Torsion xdh2 8 1 2 3 173.53611 -0.00002 + 19 Stretch rh3 9 2 1.07332 0.00000 + 20 Bend ah3 9 2 1 118.53230 -0.00001 + 21 Torsion xdh3 9 2 1 3 -157.02113 0.00000 + 22 Stretch rh4 10 3 1.07018 0.00000 + 23 Bend ah4 10 3 2 119.97976 0.00000 + 24 Torsion xdh4 10 3 2 1 -171.59988 0.00001 + 25 Stretch rh5 11 3 1.07247 0.00000 + 26 Bend ah5 11 3 2 119.63989 0.00000 + 27 Torsion xdh5 11 3 2 1 36.63904 0.00000 + 28 Stretch rh6 12 6 1.07411 0.00000 + 29 Bend ah6 12 6 5 119.04674 0.00001 + 30 Torsion xdh6 12 6 5 4 -179.93104 0.00001 + 31 Stretch rh7 13 6 1.07022 0.00000 + 32 Bend ah7 13 6 5 119.34525 0.00000 + 33 Torsion xdh7 13 6 5 4 -26.09185 0.00001 + 34 Stretch rh8 14 5 1.08148 0.00000 + 35 Bend ah8 14 5 6 117.61399 0.00000 + 36 Torsion xdh8 14 5 6 4 -165.84999 -0.00001 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -267.23858627 -3.2D-08 0.00002 0.00001 0.00019 0.00047 1824.3 + ok ok ok ok + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38216 0.00001 + 2 Stretch r2 3 2 1.38812 -0.00001 + 3 Bend a2 3 2 1 119.04975 -0.00001 + 4 Stretch r3 4 3 1.87698 0.00001 + 5 Bend a3 4 3 2 102.12636 -0.00001 + 6 Torsion xd3 4 3 2 1 -66.05745 0.00000 + 7 Stretch r4 5 4 1.29027 -0.00002 + 8 Bend a4 5 4 3 108.27040 -0.00001 + 9 Torsion xd4 5 4 3 2 52.31610 0.00001 + 10 Stretch r5 6 5 1.37374 0.00002 + 11 Bend a5 6 5 4 122.75039 0.00000 + 12 Torsion xd5 6 5 4 3 -72.25998 0.00000 + 13 Stretch rh1 7 1 1.07322 0.00000 + 14 Bend ah1 7 1 2 120.10993 0.00001 + 15 Torsion xdh1 7 1 2 3 -33.76142 0.00000 + 16 Stretch rh2 8 1 1.07368 0.00000 + 17 Bend ah2 8 1 2 120.20805 0.00000 + 18 Torsion xdh2 8 1 2 3 173.53611 -0.00002 + 19 Stretch rh3 9 2 1.07332 0.00000 + 20 Bend ah3 9 2 1 118.53230 -0.00001 + 21 Torsion xdh3 9 2 1 3 -157.02113 0.00000 + 22 Stretch rh4 10 3 1.07018 0.00000 + 23 Bend ah4 10 3 2 119.97976 0.00000 + 24 Torsion xdh4 10 3 2 1 -171.59988 0.00001 + 25 Stretch rh5 11 3 1.07247 0.00000 + 26 Bend ah5 11 3 2 119.63989 0.00000 + 27 Torsion xdh5 11 3 2 1 36.63904 0.00000 + 28 Stretch rh6 12 6 1.07411 0.00000 + 29 Bend ah6 12 6 5 119.04674 0.00001 + 30 Torsion xdh6 12 6 5 4 -179.93104 0.00001 + 31 Stretch rh7 13 6 1.07022 0.00000 + 32 Bend ah7 13 6 5 119.34525 0.00000 + 33 Torsion xdh7 13 6 5 4 -26.09185 0.00001 + 34 Stretch rh8 14 5 1.08148 0.00000 + 35 Bend ah8 14 5 6 117.61399 0.00000 + 36 Torsion xdh8 14 5 6 4 -165.84999 -0.00001 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 -0.90861703 0.98206114 -0.81072968 + 2 c 6.0000 -0.94709231 0.96652577 0.57080579 + 3 c 6.0000 0.24603987 0.90619520 1.27768941 + 4 o 8.0000 0.89183951 -0.79484211 0.81676386 + 5 c 6.0000 0.89620568 -0.89087494 -0.46991797 + 6 c 6.0000 -0.25456223 -1.01550716 -1.20975881 + 7 h 1.0000 -0.10054531 1.46998812 -1.32137599 + 8 h 1.0000 -1.81884956 0.92386204 -1.37718994 + 9 h 1.0000 -1.84424101 0.63074997 1.05495222 + 10 h 1.0000 0.23282185 0.75801695 2.33748356 + 11 h 1.0000 1.10682768 1.43041463 0.91105553 + 12 h 1.0000 -0.18160952 -1.09224716 -2.27864208 + 13 h 1.0000 -1.12414940 -1.44625788 -0.75848387 + 14 h 1.0000 1.80650964 -0.64021116 -0.99727818 + + Atomic Mass + ----------- + + c 12.000000 + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 233.3642288232 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.1275533235 2.5813254957 0.4784115851 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (user) + -------- + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch r1 2 1 1.38216 -0.03784 + 2 Stretch r2 3 2 1.38812 -0.01688 + 3 Bend a2 3 2 1 119.04975 -0.95025 + 4 Stretch r3 4 3 1.87698 -0.13102 + 5 Bend a3 4 3 2 102.12636 1.02636 + 6 Torsion xd3 4 3 2 1 -66.05745 0.74255 + 7 Stretch r4 5 4 1.29027 -0.01973 + 8 Bend a4 5 4 3 108.27040 4.77040 + 9 Torsion xd4 5 4 3 2 52.31610 -4.28390 + 10 Stretch r5 6 5 1.37374 -0.03626 + 11 Bend a5 6 5 4 122.75039 2.75039 + 12 Torsion xd5 6 5 4 3 -72.25998 -4.45998 + 13 Stretch rh1 7 1 1.07322 -0.01677 + 14 Bend ah1 7 1 2 120.10993 5.10993 + 15 Torsion xdh1 7 1 2 3 -33.76142 -3.76142 + 16 Stretch rh2 8 1 1.07368 -0.01632 + 17 Bend ah2 8 1 2 120.20805 5.20805 + 18 Torsion xdh2 8 1 2 3 173.53611 -6.46389 + 19 Stretch rh3 9 2 1.07332 -0.01668 + 20 Bend ah3 9 2 1 118.53230 -1.46770 + 21 Torsion xdh3 9 2 1 3 -157.02113 22.97887 + 22 Stretch rh4 10 3 1.07018 -0.01982 + 23 Bend ah4 10 3 2 119.97976 4.97976 + 24 Torsion xdh4 10 3 2 1 -171.59988 8.40012 + 25 Stretch rh5 11 3 1.07247 -0.01753 + 26 Bend ah5 11 3 2 119.63989 4.63989 + 27 Torsion xdh5 11 3 2 1 36.63904 6.63904 + 28 Stretch rh6 12 6 1.07411 -0.01589 + 29 Bend ah6 12 6 5 119.04674 4.04674 + 30 Torsion xdh6 12 6 5 4 -179.93104 0.06896 + 31 Stretch rh7 13 6 1.07022 -0.01978 + 32 Bend ah7 13 6 5 119.34525 4.34525 + 33 Torsion xdh7 13 6 5 4 -26.09185 3.90815 + 34 Stretch rh8 14 5 1.08148 -0.00852 + 35 Bend ah8 14 5 6 117.61399 -2.38601 + 36 Torsion xdh8 14 5 6 4 -165.84999 14.15001 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 c | 1 c | 2.61190 | 1.38216 + 3 c | 2 c | 2.62317 | 1.38812 + 5 c | 4 o | 2.43825 | 1.29027 + 6 c | 5 c | 2.59599 | 1.37374 + 7 h | 1 c | 2.02810 | 1.07323 + 8 h | 1 c | 2.02896 | 1.07368 + 9 h | 2 c | 2.02828 | 1.07332 + 10 h | 3 c | 2.02236 | 1.07018 + 11 h | 3 c | 2.02667 | 1.07247 + 12 h | 6 c | 2.02978 | 1.07411 + 13 h | 6 c | 2.02243 | 1.07022 + 14 h | 5 c | 2.04370 | 1.08148 + ------------------------------------------------------------------------------ + number of included internuclear distances: 12 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 c | 1 c | 7 h | 120.11 + 2 c | 1 c | 8 h | 120.21 + 7 h | 1 c | 8 h | 114.33 + 1 c | 2 c | 3 c | 119.05 + 1 c | 2 c | 9 h | 118.53 + 3 c | 2 c | 9 h | 118.37 + 2 c | 3 c | 10 h | 119.98 + 2 c | 3 c | 11 h | 119.64 + 10 h | 3 c | 11 h | 114.59 + 4 o | 5 c | 6 c | 122.75 + 4 o | 5 c | 14 h | 118.16 + 6 c | 5 c | 14 h | 117.61 + 5 c | 6 c | 12 h | 119.05 + 5 c | 6 c | 13 h | 119.35 + 12 h | 6 c | 13 h | 116.49 + ------------------------------------------------------------------------------ + number of included internuclear angles: 15 + ============================================================================== + + + + + Task times cpu: 1332.7s wall: 1351.5s + + + NWChem Input Module + ------------------- + + + + Summary of allocated global arrays + ---------------------------------- + + No active global arrays + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2.60e+04 2.60e+04 1.23e+06 8.71e+04 4.74e+05 2302 0 0 +bytes total: 4.99e+08 1.85e+08 1.51e+08 2.47e+06 0.00e+00 0.00e+00 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 560352 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 39 32 + current total bytes 0 0 + maximum total bytes 28925956 31506828 + maximum total K-bytes 28926 31507 + maximum total M-bytes 29 32 + + + + ACKNOWLEDGEMENT + --------------- + + Please use the following acknowledgement where appropriate + for results obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 3.2.1" (1998), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Clark, T.; + Clerc, D.; Dachsel, H.; Deegan, M.; Dupuis, M.;Dyall, K.; + Fann, G.; Fruchtl, H.; Gutowski, M.; Harrison, R.; Hess, A.; + Jaffe, J.; Kendall, R.; Kobayashi, R.; Kutteh, R.; Lin, Z.; + Littlefield, R.; Long, X.; Meng, B.; Nichols, J.; Nieplocha, J.; + Rendall, A.; Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; + Wolinski, K.; Wong, A.; "NWChem, A Computational Chemistry + Package for Parallel Computers, Version 3.2.1" (1998), + Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + REFERENCES + ---------- + + Where appropriate, please cite the following reference(s) + when publishing results obtained with NWChem: + + + 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, + R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, + H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, + "Parallel Computational Chemistry Made Easier: The Development of NWChem," + Int. J. Quantum Chem. Symposium 29, 475-483 (1995). + + + + Total times cpu: 1804.2s wall: 1824.4s + Note: IEEE floating-point exception flags raised: + Inexact; Underflow; + Nonstandard floating-point mode enabled + See the Numerical Computation Guide, ieee_flags(3M), ieee_sun(3M)