diff --git a/QA/tests/dielsalder/dielsalder.nw b/QA/tests/dielsalder/dielsalder.nw index 89eaab33f8..065553fea5 100644 --- a/QA/tests/dielsalder/dielsalder.nw +++ b/QA/tests/dielsalder/dielsalder.nw @@ -1,5 +1,5 @@ echo -start +start diels-alder-dat title "parent diels-alder - constrained geometry optimization + saddle search" @@ -33,7 +33,7 @@ basis h library 3-21g end -scf; print low; thresh 1e-6; end +scf; print low; thresh 1e-8; end geometry adjust # move to guess geometry & apply constraints zcoord diff --git a/QA/tests/dielsalder/dielsalder.out b/QA/tests/dielsalder/dielsalder.out index bfd5052d33..fdbb28a6dc 100644 --- a/QA/tests/dielsalder/dielsalder.out +++ b/QA/tests/dielsalder/dielsalder.out @@ -5,7 +5,7 @@ All connections between all procs tested: SUCCESS ============================== echo of input deck ============================== echo -start +start diels-alder-dat title "parent diels-alder - constrained geometry optimization + saddle search" @@ -39,7 +39,7 @@ basis h library 3-21g end -scf; print low; thresh 1e-6; end +scf; print low; thresh 1e-8; end geometry adjust # move to guess geometry & apply constraints zcoord @@ -103,17 +103,17 @@ task scf saddle # go for the TS --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem - date = Tue Sep 24 14:33:24 2013 + program = ../../../bin/LINUX64/nwchem + date = Tue Dec 3 11:00:29 2013 - compiled = Tue_Sep_24_14:15:10_2013 - source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + compiled = Tue_Dec_03_10:38:08_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16 nwchem branch = Development - nwchem revision = 24582 - ga revision = 10418 + nwchem revision = 24925 + ga revision = 10432 input = dielsalder.nw - prefix = dielsalder. - data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.db + prefix = diels-alder-dat. + data base = ./diels-alder-dat.db status = startup nproc = 4 time left = -1s @@ -134,8 +134,8 @@ task scf saddle # go for the TS Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -433,9 +433,6 @@ task scf saddle # go for the TS - library name resolved from: environment - library file name is: - Basis "ao basis" -> "" (cartesian) ----- c (Carbon) @@ -902,27 +899,27 @@ task scf saddle # go for the TS charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 1.3s + Forming initial guess at 1.5s - Starting SCF solution at 1.5s + Starting SCF solution at 1.6s Final RHF results ------------------ - Total SCF energy = -269.211796672700 - One-electron energy = -925.208201369837 - Two-electron energy = 372.126710175013 + Total SCF energy = -269.211796661974 + One-electron energy = -925.208201345138 + Two-electron energy = 372.126710161039 Nuclear repulsion energy = 283.869694522125 - Time for solution = 0.8s + Time for solution = 0.9s NWChem Gradients Module @@ -934,28 +931,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.791881 2.739226 1.279990 -0.010475 0.035386 0.006452 - 2 C -0.791881 2.739226 -1.279990 -0.010475 0.035386 -0.006452 - 3 C 0.835819 0.514090 2.212728 0.020146 -0.003210 0.022878 - 4 C 0.835819 0.514090 -2.212728 0.020146 -0.003210 -0.022878 - 5 C 2.864981 0.451599 0.000000 0.047970 0.050269 0.000000 - 6 C -1.376218 -2.912336 1.406225 -0.026510 -0.034292 0.007468 - 7 C -1.376218 -2.912336 -1.406225 -0.026510 -0.034292 -0.007468 - 8 H 1.528260 0.620672 -4.125115 0.005069 0.006785 0.000350 - 9 H 1.528260 0.620672 4.125115 0.005069 0.006785 -0.000350 + 1 C -0.791881 2.739226 1.279990 -0.010475 0.035386 0.006451 + 2 C -0.791881 2.739226 -1.279990 -0.010475 0.035386 -0.006451 + 3 C 0.835819 0.514090 2.212728 0.020146 -0.003210 0.022877 + 4 C 0.835819 0.514090 -2.212728 0.020146 -0.003210 -0.022877 + 5 C 2.864981 0.451599 0.000000 0.047970 0.050270 0.000000 + 6 C -1.376218 -2.912336 1.406225 -0.026509 -0.034291 0.007469 + 7 C -1.376218 -2.912336 -1.406225 -0.026509 -0.034291 -0.007469 + 8 H 1.528260 0.620672 -4.125115 0.005069 0.006786 0.000350 + 9 H 1.528260 0.620672 4.125115 0.005069 0.006786 -0.000350 10 H 3.997447 -1.254462 0.000000 0.000500 -0.001855 0.000000 - 11 H -3.256146 -2.817531 -2.199408 -0.005927 -0.016560 0.005945 - 12 H -3.256146 -2.817531 2.199408 -0.005927 -0.016560 -0.005945 - 13 H -1.836210 3.969791 -2.497530 0.001140 0.001005 -0.000591 - 14 H -1.836210 3.969791 2.497530 0.001140 0.001005 0.000591 - 15 H 4.047694 2.117847 0.000000 0.005863 -0.002070 0.000000 - 16 H -0.444143 -4.574733 2.153391 -0.010611 -0.012286 -0.006384 - 17 H -0.444143 -4.574733 -2.153391 -0.010611 -0.012286 0.006384 + 11 H -3.256146 -2.817531 -2.199408 -0.005928 -0.016561 0.005945 + 12 H -3.256146 -2.817531 2.199408 -0.005928 -0.016561 -0.005945 + 13 H -1.836210 3.969791 -2.497530 0.001141 0.001004 -0.000590 + 14 H -1.836210 3.969791 2.497530 0.001141 0.001004 0.000590 + 15 H 4.047694 2.117847 0.000000 0.005864 -0.002069 0.000000 + 16 H -0.444143 -4.574733 2.153391 -0.010611 -0.012286 -0.006383 + 17 H -0.444143 -4.574733 -2.153391 -0.010611 -0.012286 0.006383 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -269.21179667 0.0D+00 0.03357 0.00625 0.00000 0.00000 3.1 +@ 0 -269.21179666 0.0D+00 0.03357 0.00625 0.00000 0.00000 3.6 Internal coordinate gradient before constraints @@ -974,9 +971,9 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35468 0.01148 - 2 Stretch 1 3 1.54014 0.03447 + 2 Stretch 1 3 1.54014 0.03446 3 Stretch 1 14 1.06984 0.00038 - 4 Stretch 2 4 1.54014 0.03447 + 4 Stretch 2 4 1.54014 0.03446 5 Stretch 2 13 1.06984 0.00038 6*Stretch r 3 6 2.20000 0.07669 7 Stretch 3 5 1.58908 0.02455 @@ -1125,12 +1122,12 @@ task scf saddle # go for the TS 19 Bend 1 2 4 108.69199 -0.00221 20 Bend 1 2 13 127.02998 0.00108 21 Bend 1 3 6 105.68649 0.00222 - 22 Bend 1 3 5 99.07177 -0.00031 + 22 Bend 1 3 5 99.07177 -0.00032 23 Bend 1 3 9 116.81139 -0.00268 24 Bend 2 1 3 108.69199 -0.00221 25 Bend 2 1 14 127.02998 0.00108 26 Bend 2 4 7 105.68649 0.00222 - 27 Bend 2 4 5 99.07177 -0.00031 + 27 Bend 2 4 5 99.07177 -0.00032 28 Bend 2 4 8 116.81139 -0.00268 29 Bend 3 6 7 101.18586 0.00285 30 Bend 3 6 12 112.09306 0.00407 @@ -1237,32 +1234,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 3.4s + Forming initial guess at 3.9s - Starting SCF solution at 3.4s + Starting SCF solution at 3.9s Final RHF results ------------------ - Total SCF energy = -269.236222463060 - One-electron energy = -933.645157481313 - Two-electron energy = 376.308305615457 - Nuclear repulsion energy = 288.100629402797 + Total SCF energy = -269.236222568387 + One-electron energy = -933.644942548803 + Two-electron energy = 376.308198505787 + Nuclear repulsion energy = 288.100521474629 - Time for solution = 0.7s + Time for solution = 1.0s Line search: - step= 1.00 grad=-3.1D-02 hess= 6.6D-03 energy= -269.236222 mode=downhill + step= 1.00 grad=-3.1D-02 hess= 6.6D-03 energy= -269.236223 mode=downhill new step= 2.36 predicted energy= -269.248334 -------- @@ -1277,23 +1274,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.41476169 1.33639873 0.66528425 - 2 C 6.0000 -0.41476169 1.33639873 -0.66528425 - 3 C 6.0000 0.46787228 0.33509458 1.15614583 - 4 C 6.0000 0.46787228 0.33509458 -1.15614583 - 5 C 6.0000 1.40201806 0.11963701 0.00000000 - 6 C 6.0000 -0.69368504 -1.48436212 0.73145547 - 7 C 6.0000 -0.69368504 -1.48436212 -0.73145547 - 8 H 1.0000 0.81811752 0.38628589 -2.16760964 - 9 H 1.0000 0.81811752 0.38628589 2.16760964 - 10 H 1.0000 1.95795790 -0.80292644 0.00000000 - 11 H 1.0000 -1.63184075 -1.36593772 -1.23749936 - 12 H 1.0000 -1.63184075 -1.36593772 1.23749936 - 13 H 1.0000 -1.00989348 1.96073911 -1.29598157 - 14 H 1.0000 -1.00989348 1.96073911 1.29598157 - 15 H 1.0000 2.03968178 0.98539317 0.00000000 - 16 H 1.0000 -0.17502435 -2.27355137 1.24142802 - 17 H 1.0000 -0.17502435 -2.27355137 -1.24142802 + 1 C 6.0000 -0.41476624 1.33640722 0.66528804 + 2 C 6.0000 -0.41476624 1.33640722 -0.66528804 + 3 C 6.0000 0.46787074 0.33509649 1.15614631 + 4 C 6.0000 0.46787074 0.33509649 -1.15614631 + 5 C 6.0000 1.40201596 0.11963588 0.00000000 + 6 C 6.0000 -0.69368260 -1.48436220 0.73145357 + 7 C 6.0000 -0.69368260 -1.48436220 -0.73145357 + 8 H 1.0000 0.81811956 0.38627549 -2.16760722 + 9 H 1.0000 0.81811956 0.38627549 2.16760722 + 10 H 1.0000 1.95795031 -0.80292990 0.00000000 + 11 H 1.0000 -1.63183193 -1.36593945 -1.23749873 + 12 H 1.0000 -1.63183193 -1.36593945 1.23749873 + 13 H 1.0000 -1.00989774 1.96074724 -1.29599405 + 14 H 1.0000 -1.00989774 1.96074724 1.29599405 + 15 H 1.0000 2.03968406 0.98538455 0.00000000 + 16 H 1.0000 -0.17502361 -2.27355108 1.24142382 + 17 H 1.0000 -0.17502361 -2.27355108 -1.24142382 Atomic Mass ----------- @@ -1302,13 +1299,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 294.2670024674 + Effective nuclear repulsion energy (a.u.) 294.2666949750 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.3711331955 1.0600133060 0.0000000000 + 1.3710445726 1.0601976036 0.0000000000 Symmetry information -------------------- @@ -1337,28 +1334,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 4.8s + Forming initial guess at 5.6s - Starting SCF solution at 4.8s + Starting SCF solution at 5.6s Final RHF results ------------------ - Total SCF energy = -269.247880485481 - One-electron energy = -945.885512281424 - Two-electron energy = 382.370629328580 - Nuclear repulsion energy = 294.267002467363 + Total SCF energy = -269.247881770351 + One-electron energy = -945.884902393243 + Two-electron energy = 382.370325647924 + Nuclear repulsion energy = 294.266694974968 - Time for solution = 0.7s + Time for solution = 1.0s NWChem Gradients Module @@ -1370,28 +1367,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.783786 2.525427 1.257205 0.010763 -0.006736 -0.034949 - 2 C -0.783786 2.525427 -1.257205 0.010763 -0.006736 0.034949 - 3 C 0.884150 0.633237 2.184799 0.021787 0.026188 0.000592 - 4 C 0.884150 0.633237 -2.184799 0.021787 0.026188 -0.000592 - 5 C 2.649430 0.226081 0.000000 -0.009248 0.019495 0.000000 - 6 C -1.310875 -2.805038 1.382250 -0.011016 -0.018060 0.016724 - 7 C -1.310875 -2.805038 -1.382250 -0.011016 -0.018060 -0.016724 - 8 H 1.546018 0.729974 -4.096188 0.001155 0.009413 0.001312 - 9 H 1.546018 0.729974 4.096188 0.001155 0.009413 -0.001312 - 10 H 3.700004 -1.517311 0.000000 -0.001667 -0.000928 0.000000 - 11 H -3.083732 -2.581248 -2.338535 0.003186 -0.015955 -0.003068 - 12 H -3.083732 -2.581248 2.338535 0.003186 -0.015955 0.003068 - 13 H -1.908422 3.705260 -2.449050 0.003316 0.000571 -0.000369 - 14 H -1.908422 3.705260 2.449050 0.003316 0.000571 0.000369 - 15 H 3.854440 1.862123 0.000000 -0.014850 -0.003435 0.000000 - 16 H -0.330748 -4.296389 2.345959 -0.016309 -0.002986 0.003713 - 17 H -0.330748 -4.296389 -2.345959 -0.016309 -0.002986 -0.003713 + 1 C -0.783795 2.525443 1.257212 0.010763 -0.006735 -0.034945 + 2 C -0.783795 2.525443 -1.257212 0.010763 -0.006735 0.034945 + 3 C 0.884148 0.633241 2.184800 0.021787 0.026185 0.000594 + 4 C 0.884148 0.633241 -2.184800 0.021787 0.026185 -0.000594 + 5 C 2.649426 0.226079 0.000000 -0.009247 0.019495 0.000000 + 6 C -1.310870 -2.805038 1.382247 -0.011017 -0.018058 0.016724 + 7 C -1.310870 -2.805038 -1.382247 -0.011017 -0.018058 -0.016724 + 8 H 1.546022 0.729955 -4.096184 0.001155 0.009413 0.001314 + 9 H 1.546022 0.729955 4.096184 0.001155 0.009413 -0.001314 + 10 H 3.699990 -1.517318 0.000000 -0.001668 -0.000926 0.000000 + 11 H -3.083715 -2.581251 -2.338534 0.003190 -0.015956 -0.003066 + 12 H -3.083715 -2.581251 2.338534 0.003190 -0.015956 0.003066 + 13 H -1.908430 3.705275 -2.449074 0.003315 0.000571 -0.000371 + 14 H -1.908430 3.705275 2.449074 0.003315 0.000571 0.000371 + 15 H 3.854444 1.862107 0.000000 -0.014850 -0.003437 0.000000 + 16 H -0.330747 -4.296389 2.345951 -0.016311 -0.002986 0.003712 + 17 H -0.330747 -4.296389 -2.345951 -0.016311 -0.002986 -0.003712 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -269.24788049 -3.6D-02 0.02408 0.00485 0.15304 0.29792 6.5 +@ 1 -269.24788177 -3.6D-02 0.02408 0.00485 0.15304 0.29794 7.7 Internal coordinate gradient before constraints @@ -1409,11 +1406,11 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.33057 -0.02241 - 2 Stretch 1 3 1.42218 -0.00888 - 3 Stretch 1 14 1.06853 -0.00130 - 4 Stretch 2 4 1.42218 -0.00888 - 5 Stretch 2 13 1.06853 -0.00130 + 1 Stretch 1 2 1.33058 -0.02241 + 2 Stretch 1 3 1.42219 -0.00888 + 3 Stretch 1 14 1.06854 -0.00129 + 4 Stretch 2 4 1.42219 -0.00888 + 5 Stretch 2 13 1.06854 -0.00129 6*Stretch r 3 6 2.20000 0.04135 7 Stretch 3 5 1.50191 -0.01107 8 Stretch 3 9 1.07161 -0.00041 @@ -1423,105 +1420,105 @@ task scf saddle # go for the TS 12 Stretch 5 10 1.07712 -0.00007 13 Stretch 5 15 1.07524 -0.01157 14 Stretch 6 7 1.46291 0.01318 - 15 Stretch 6 12 1.07249 -0.00310 - 16 Stretch 6 16 1.07327 -0.00392 - 17 Stretch 7 11 1.07249 -0.00310 - 18 Stretch 7 17 1.07327 -0.00392 - 19 Bend 1 2 4 110.19078 0.00569 - 20 Bend 1 2 13 126.17448 -0.00198 - 21 Bend 1 3 6 100.83463 0.00296 - 22 Bend 1 3 5 102.78669 -0.00767 - 23 Bend 1 3 9 119.66873 0.00203 - 24 Bend 2 1 3 110.19078 0.00569 - 25 Bend 2 1 14 126.17448 -0.00198 - 26 Bend 2 4 7 100.83463 0.00296 - 27 Bend 2 4 5 102.78669 -0.00767 - 28 Bend 2 4 8 119.66873 0.00203 - 29 Bend 3 6 7 101.13031 -0.00984 - 30 Bend 3 6 12 106.22697 0.00622 - 31 Bend 3 6 16 105.14428 0.00583 - 32 Bend 3 1 14 123.59518 -0.00357 - 33 Bend 3 5 4 100.66925 0.00387 - 34 Bend 3 5 10 116.35253 0.00030 - 35 Bend 3 5 15 104.67578 -0.00397 - 36 Bend 4 7 6 101.13031 -0.00984 - 37 Bend 4 7 11 106.22697 0.00622 - 38 Bend 4 7 17 105.14428 0.00583 - 39 Bend 4 2 13 123.59518 -0.00357 - 40 Bend 4 5 10 116.35253 0.00030 - 41 Bend 4 5 15 104.67578 -0.00397 - 42 Bend 5 3 6 93.50570 0.00803 - 43 Bend 5 3 9 122.01532 0.00108 - 44 Bend 5 4 7 93.50570 0.00803 - 45 Bend 5 4 8 122.01532 0.00108 - 46 Bend 6 3 9 113.22098 -0.00475 - 47 Bend 6 7 11 118.15373 0.00128 - 48 Bend 6 7 17 118.36973 0.00359 - 49 Bend 7 4 8 113.22098 -0.00475 - 50 Bend 7 6 12 118.15373 0.00128 - 51 Bend 7 6 16 118.36973 0.00359 - 52 Bend 10 5 15 112.55357 0.00270 - 53 Bend 11 7 17 106.24338 -0.00570 - 54 Bend 12 6 16 106.24338 -0.00570 - 55 Torsion 1 2 4 7 73.75203 0.00787 - 56 Torsion 1 2 4 5 -22.40629 0.00038 - 57 Torsion 1 2 4 8 -161.42598 0.00537 - 58 Torsion 1 3 6 7 66.68402 -0.00403 - 59 Torsion 1 3 6 12 -57.24017 -0.00342 - 60 Torsion 1 3 6 16 -169.60944 -0.00208 + 15 Stretch 6 12 1.07249 -0.00311 + 16 Stretch 6 16 1.07326 -0.00392 + 17 Stretch 7 11 1.07249 -0.00311 + 18 Stretch 7 17 1.07326 -0.00392 + 19 Bend 1 2 4 110.19056 0.00569 + 20 Bend 1 2 13 126.17487 -0.00198 + 21 Bend 1 3 6 100.83485 0.00295 + 22 Bend 1 3 5 102.78692 -0.00767 + 23 Bend 1 3 9 119.66917 0.00203 + 24 Bend 2 1 3 110.19056 0.00569 + 25 Bend 2 1 14 126.17487 -0.00198 + 26 Bend 2 4 7 100.83485 0.00295 + 27 Bend 2 4 5 102.78692 -0.00767 + 28 Bend 2 4 8 119.66917 0.00203 + 29 Bend 3 6 7 101.13037 -0.00984 + 30 Bend 3 6 12 106.22679 0.00622 + 31 Bend 3 6 16 105.14443 0.00583 + 32 Bend 3 1 14 123.59501 -0.00357 + 33 Bend 3 5 4 100.66926 0.00387 + 34 Bend 3 5 10 116.35246 0.00030 + 35 Bend 3 5 15 104.67592 -0.00397 + 36 Bend 4 7 6 101.13037 -0.00984 + 37 Bend 4 7 11 106.22679 0.00622 + 38 Bend 4 7 17 105.14443 0.00583 + 39 Bend 4 2 13 123.59501 -0.00357 + 40 Bend 4 5 10 116.35246 0.00030 + 41 Bend 4 5 15 104.67592 -0.00397 + 42 Bend 5 3 6 93.50546 0.00803 + 43 Bend 5 3 9 122.01503 0.00108 + 44 Bend 5 4 7 93.50546 0.00803 + 45 Bend 5 4 8 122.01503 0.00108 + 46 Bend 6 3 9 113.22054 -0.00475 + 47 Bend 6 7 11 118.15396 0.00128 + 48 Bend 6 7 17 118.36965 0.00359 + 49 Bend 7 4 8 113.22054 -0.00475 + 50 Bend 7 6 12 118.15396 0.00128 + 51 Bend 7 6 16 118.36965 0.00359 + 52 Bend 10 5 15 112.55346 0.00270 + 53 Bend 11 7 17 106.24320 -0.00570 + 54 Bend 12 6 16 106.24320 -0.00570 + 55 Torsion 1 2 4 7 73.75193 0.00787 + 56 Torsion 1 2 4 5 -22.40625 0.00038 + 57 Torsion 1 2 4 8 -161.42619 0.00537 + 58 Torsion 1 3 6 7 66.68417 -0.00403 + 59 Torsion 1 3 6 12 -57.24023 -0.00342 + 60 Torsion 1 3 6 16 -169.60928 -0.00208 61 Torsion 1 3 5 4 -34.08817 0.00046 - 62 Torsion 1 3 5 10 -160.77300 -0.00304 - 63 Torsion 1 3 5 15 74.32337 -0.00362 - 64 Torsion 2 1 3 6 -73.75203 -0.00787 - 65 Torsion 2 1 3 5 22.40629 -0.00038 - 66 Torsion 2 1 3 9 161.42598 -0.00537 - 67 Torsion 2 4 7 6 -66.68402 0.00403 - 68 Torsion 2 4 7 11 57.24017 0.00342 - 69 Torsion 2 4 7 17 169.60944 0.00208 + 62 Torsion 1 3 5 10 -160.77288 -0.00304 + 63 Torsion 1 3 5 15 74.32357 -0.00362 + 64 Torsion 2 1 3 6 -73.75193 -0.00787 + 65 Torsion 2 1 3 5 22.40625 -0.00038 + 66 Torsion 2 1 3 9 161.42619 -0.00537 + 67 Torsion 2 4 7 6 -66.68417 0.00403 + 68 Torsion 2 4 7 11 57.24023 0.00342 + 69 Torsion 2 4 7 17 169.60928 0.00208 70 Torsion 2 4 5 3 34.08817 -0.00046 - 71 Torsion 2 4 5 10 160.77300 0.00304 - 72 Torsion 2 4 5 15 -74.32337 0.00362 + 71 Torsion 2 4 5 10 160.77288 0.00304 + 72 Torsion 2 4 5 15 -74.32357 0.00362 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -115.36007 -0.00150 - 75 Torsion 3 6 7 17 114.13228 0.00210 + 74 Torsion 3 6 7 11 -115.36000 -0.00150 + 75 Torsion 3 6 7 17 114.13247 0.00210 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 177.76775 0.00409 - 78 Torsion 3 5 4 7 -67.85960 -0.00463 - 79 Torsion 3 5 4 8 171.86360 -0.00523 - 80 Torsion 4 7 6 12 115.36007 0.00150 - 81 Torsion 4 7 6 16 -114.13228 -0.00210 - 82 Torsion 4 2 1 14 -177.76775 -0.00409 - 83 Torsion 4 5 3 6 67.85960 0.00463 - 84 Torsion 4 5 3 9 -171.86360 0.00523 - 85 Torsion 5 3 6 7 -37.05420 0.00180 - 86 Torsion 5 3 6 12 -160.97839 0.00241 - 87 Torsion 5 3 6 16 86.65235 0.00375 - 88 Torsion 5 3 1 14 -159.75694 0.00362 - 89 Torsion 5 4 7 6 37.05420 -0.00180 - 90 Torsion 5 4 7 11 160.97839 -0.00241 - 91 Torsion 5 4 7 17 -86.65235 -0.00375 - 92 Torsion 5 4 2 13 159.75694 -0.00362 - 93 Torsion 6 3 1 14 104.08475 -0.00387 - 94 Torsion 6 3 5 10 -58.82523 0.00113 - 95 Torsion 6 3 5 15 176.27114 0.00055 - 96 Torsion 6 7 4 8 164.22863 0.00224 - 97 Torsion 7 4 2 13 -104.08475 0.00387 - 98 Torsion 7 4 5 10 58.82523 -0.00113 - 99 Torsion 7 4 5 15 -176.27114 -0.00055 - 100 Torsion 7 6 3 9 -164.22863 -0.00224 - 101 Torsion 8 4 7 11 -71.84719 0.00163 - 102 Torsion 8 4 7 17 40.52208 0.00030 - 103 Torsion 8 4 2 13 20.73725 0.00136 - 104 Torsion 8 4 5 10 -61.45157 -0.00173 - 105 Torsion 8 4 5 15 63.45207 -0.00115 - 106 Torsion 9 3 6 12 71.84719 -0.00163 - 107 Torsion 9 3 6 16 -40.52208 -0.00030 - 108 Torsion 9 3 1 14 -20.73725 -0.00136 - 109 Torsion 9 3 5 10 61.45157 0.00173 - 110 Torsion 9 3 5 15 -63.45207 0.00115 + 77 Torsion 3 1 2 13 177.76766 0.00409 + 78 Torsion 3 5 4 7 -67.85980 -0.00463 + 79 Torsion 3 5 4 8 171.86426 -0.00523 + 80 Torsion 4 7 6 12 115.36000 0.00150 + 81 Torsion 4 7 6 16 -114.13247 -0.00210 + 82 Torsion 4 2 1 14 -177.76766 -0.00409 + 83 Torsion 4 5 3 6 67.85980 0.00463 + 84 Torsion 4 5 3 9 -171.86426 0.00523 + 85 Torsion 5 3 6 7 -37.05426 0.00180 + 86 Torsion 5 3 6 12 -160.97866 0.00241 + 87 Torsion 5 3 6 16 86.65229 0.00375 + 88 Torsion 5 3 1 14 -159.75705 0.00362 + 89 Torsion 5 4 7 6 37.05426 -0.00180 + 90 Torsion 5 4 7 11 160.97866 -0.00241 + 91 Torsion 5 4 7 17 -86.65229 -0.00375 + 92 Torsion 5 4 2 13 159.75705 -0.00362 + 93 Torsion 6 3 1 14 104.08477 -0.00387 + 94 Torsion 6 3 5 10 -58.82491 0.00113 + 95 Torsion 6 3 5 15 176.27154 0.00055 + 96 Torsion 6 7 4 8 164.22804 0.00224 + 97 Torsion 7 4 2 13 -104.08477 0.00387 + 98 Torsion 7 4 5 10 58.82491 -0.00113 + 99 Torsion 7 4 5 15 -176.27154 -0.00055 + 100 Torsion 7 6 3 9 -164.22804 -0.00224 + 101 Torsion 8 4 7 11 -71.84757 0.00163 + 102 Torsion 8 4 7 17 40.52148 0.00030 + 103 Torsion 8 4 2 13 20.73711 0.00136 + 104 Torsion 8 4 5 10 -61.45103 -0.00173 + 105 Torsion 8 4 5 15 63.45252 -0.00115 + 106 Torsion 9 3 6 12 71.84757 -0.00163 + 107 Torsion 9 3 6 16 -40.52148 -0.00030 + 108 Torsion 9 3 1 14 -20.73711 -0.00136 + 109 Torsion 9 3 5 10 61.45103 0.00173 + 110 Torsion 9 3 5 15 -63.45252 0.00115 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 130.50765 -0.00360 - 113 Torsion 12 6 7 17 -130.50765 0.00360 + 112 Torsion 11 7 6 16 130.50753 -0.00360 + 113 Torsion 12 6 7 17 -130.50753 0.00360 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -1540,11 +1537,11 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.33057 -0.02408 - 2 Stretch 1 3 1.42218 -0.00946 - 3 Stretch 1 14 1.06853 -0.00130 - 4 Stretch 2 4 1.42218 -0.00946 - 5 Stretch 2 13 1.06853 -0.00130 + 1 Stretch 1 2 1.33058 -0.02408 + 2 Stretch 1 3 1.42219 -0.00945 + 3 Stretch 1 14 1.06854 -0.00129 + 4 Stretch 2 4 1.42219 -0.00945 + 5 Stretch 2 13 1.06854 -0.00129 6*Stretch r 3 6 2.20000 0.00000 7 Stretch 3 5 1.50191 -0.01297 8 Stretch 3 9 1.07161 -0.00041 @@ -1554,105 +1551,105 @@ task scf saddle # go for the TS 12 Stretch 5 10 1.07712 -0.00007 13 Stretch 5 15 1.07524 -0.01157 14 Stretch 6 7 1.46291 0.01731 - 15 Stretch 6 12 1.07249 -0.00310 - 16 Stretch 6 16 1.07327 -0.00392 - 17 Stretch 7 11 1.07249 -0.00310 - 18 Stretch 7 17 1.07327 -0.00392 - 19 Bend 1 2 4 110.19078 0.00508 - 20 Bend 1 2 13 126.17448 -0.00170 - 21 Bend 1 3 6 100.83463 0.00255 - 22 Bend 1 3 5 102.78669 -0.00676 - 23 Bend 1 3 9 119.66873 0.00160 - 24 Bend 2 1 3 110.19078 0.00508 - 25 Bend 2 1 14 126.17448 -0.00170 - 26 Bend 2 4 7 100.83463 0.00255 - 27 Bend 2 4 5 102.78669 -0.00676 - 28 Bend 2 4 8 119.66873 0.00160 - 29 Bend 3 6 7 101.13031 -0.00796 - 30 Bend 3 6 12 106.22697 0.00550 - 31 Bend 3 6 16 105.14428 0.00512 - 32 Bend 3 1 14 123.59518 -0.00325 - 33 Bend 3 5 4 100.66925 0.00304 - 34 Bend 3 5 10 116.35253 0.00030 - 35 Bend 3 5 15 104.67578 -0.00343 - 36 Bend 4 7 6 101.13031 -0.00796 - 37 Bend 4 7 11 106.22697 0.00550 - 38 Bend 4 7 17 105.14428 0.00512 - 39 Bend 4 2 13 123.59518 -0.00325 - 40 Bend 4 5 10 116.35253 0.00030 - 41 Bend 4 5 15 104.67578 -0.00343 - 42 Bend 5 3 6 93.50570 0.00658 - 43 Bend 5 3 9 122.01532 0.00096 - 44 Bend 5 4 7 93.50570 0.00658 - 45 Bend 5 4 8 122.01532 0.00096 - 46 Bend 6 3 9 113.22098 -0.00352 - 47 Bend 6 7 11 118.15373 0.00086 - 48 Bend 6 7 17 118.36973 0.00320 - 49 Bend 7 4 8 113.22098 -0.00352 - 50 Bend 7 6 12 118.15373 0.00086 - 51 Bend 7 6 16 118.36973 0.00320 - 52 Bend 10 5 15 112.55357 0.00253 - 53 Bend 11 7 17 106.24338 -0.00538 - 54 Bend 12 6 16 106.24338 -0.00538 - 55 Torsion 1 2 4 7 73.75203 0.00615 - 56 Torsion 1 2 4 5 -22.40629 0.00009 - 57 Torsion 1 2 4 8 -161.42598 0.00465 - 58 Torsion 1 3 6 7 66.68402 -0.00381 - 59 Torsion 1 3 6 12 -57.24017 -0.00332 - 60 Torsion 1 3 6 16 -169.60944 -0.00174 + 15 Stretch 6 12 1.07249 -0.00311 + 16 Stretch 6 16 1.07326 -0.00392 + 17 Stretch 7 11 1.07249 -0.00311 + 18 Stretch 7 17 1.07326 -0.00392 + 19 Bend 1 2 4 110.19056 0.00508 + 20 Bend 1 2 13 126.17487 -0.00170 + 21 Bend 1 3 6 100.83485 0.00255 + 22 Bend 1 3 5 102.78692 -0.00676 + 23 Bend 1 3 9 119.66917 0.00160 + 24 Bend 2 1 3 110.19056 0.00508 + 25 Bend 2 1 14 126.17487 -0.00170 + 26 Bend 2 4 7 100.83485 0.00255 + 27 Bend 2 4 5 102.78692 -0.00676 + 28 Bend 2 4 8 119.66917 0.00160 + 29 Bend 3 6 7 101.13037 -0.00796 + 30 Bend 3 6 12 106.22679 0.00550 + 31 Bend 3 6 16 105.14443 0.00512 + 32 Bend 3 1 14 123.59501 -0.00325 + 33 Bend 3 5 4 100.66926 0.00304 + 34 Bend 3 5 10 116.35246 0.00030 + 35 Bend 3 5 15 104.67592 -0.00343 + 36 Bend 4 7 6 101.13037 -0.00796 + 37 Bend 4 7 11 106.22679 0.00550 + 38 Bend 4 7 17 105.14443 0.00512 + 39 Bend 4 2 13 123.59501 -0.00325 + 40 Bend 4 5 10 116.35246 0.00030 + 41 Bend 4 5 15 104.67592 -0.00343 + 42 Bend 5 3 6 93.50546 0.00658 + 43 Bend 5 3 9 122.01503 0.00096 + 44 Bend 5 4 7 93.50546 0.00658 + 45 Bend 5 4 8 122.01503 0.00096 + 46 Bend 6 3 9 113.22054 -0.00352 + 47 Bend 6 7 11 118.15396 0.00086 + 48 Bend 6 7 17 118.36965 0.00320 + 49 Bend 7 4 8 113.22054 -0.00352 + 50 Bend 7 6 12 118.15396 0.00086 + 51 Bend 7 6 16 118.36965 0.00320 + 52 Bend 10 5 15 112.55346 0.00253 + 53 Bend 11 7 17 106.24320 -0.00538 + 54 Bend 12 6 16 106.24320 -0.00538 + 55 Torsion 1 2 4 7 73.75193 0.00615 + 56 Torsion 1 2 4 5 -22.40625 0.00009 + 57 Torsion 1 2 4 8 -161.42619 0.00465 + 58 Torsion 1 3 6 7 66.68417 -0.00381 + 59 Torsion 1 3 6 12 -57.24023 -0.00332 + 60 Torsion 1 3 6 16 -169.60928 -0.00174 61 Torsion 1 3 5 4 -34.08817 0.00017 - 62 Torsion 1 3 5 10 -160.77300 -0.00269 - 63 Torsion 1 3 5 15 74.32337 -0.00347 - 64 Torsion 2 1 3 6 -73.75203 -0.00615 - 65 Torsion 2 1 3 5 22.40629 -0.00009 - 66 Torsion 2 1 3 9 161.42598 -0.00465 - 67 Torsion 2 4 7 6 -66.68402 0.00381 - 68 Torsion 2 4 7 11 57.24017 0.00332 - 69 Torsion 2 4 7 17 169.60944 0.00174 + 62 Torsion 1 3 5 10 -160.77288 -0.00269 + 63 Torsion 1 3 5 15 74.32357 -0.00347 + 64 Torsion 2 1 3 6 -73.75193 -0.00615 + 65 Torsion 2 1 3 5 22.40625 -0.00009 + 66 Torsion 2 1 3 9 161.42619 -0.00465 + 67 Torsion 2 4 7 6 -66.68417 0.00381 + 68 Torsion 2 4 7 11 57.24023 0.00332 + 69 Torsion 2 4 7 17 169.60928 0.00174 70 Torsion 2 4 5 3 34.08817 -0.00017 - 71 Torsion 2 4 5 10 160.77300 0.00269 - 72 Torsion 2 4 5 15 -74.32337 0.00347 + 71 Torsion 2 4 5 10 160.77288 0.00269 + 72 Torsion 2 4 5 15 -74.32357 0.00347 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -115.36007 -0.00171 - 75 Torsion 3 6 7 17 114.13228 0.00232 + 74 Torsion 3 6 7 11 -115.36000 -0.00171 + 75 Torsion 3 6 7 17 114.13247 0.00232 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 177.76775 0.00340 - 78 Torsion 3 5 4 7 -67.85960 -0.00366 - 79 Torsion 3 5 4 8 171.86360 -0.00466 - 80 Torsion 4 7 6 12 115.36007 0.00171 - 81 Torsion 4 7 6 16 -114.13228 -0.00232 - 82 Torsion 4 2 1 14 -177.76775 -0.00340 - 83 Torsion 4 5 3 6 67.85960 0.00366 - 84 Torsion 4 5 3 9 -171.86360 0.00466 - 85 Torsion 5 3 6 7 -37.05420 0.00144 - 86 Torsion 5 3 6 12 -160.97839 0.00193 - 87 Torsion 5 3 6 16 86.65235 0.00351 - 88 Torsion 5 3 1 14 -159.75694 0.00324 - 89 Torsion 5 4 7 6 37.05420 -0.00144 - 90 Torsion 5 4 7 11 160.97839 -0.00193 - 91 Torsion 5 4 7 17 -86.65235 -0.00351 - 92 Torsion 5 4 2 13 159.75694 -0.00324 - 93 Torsion 6 3 1 14 104.08475 -0.00282 - 94 Torsion 6 3 5 10 -58.82523 0.00080 - 95 Torsion 6 3 5 15 176.27114 0.00003 - 96 Torsion 6 7 4 8 164.22863 0.00211 - 97 Torsion 7 4 2 13 -104.08475 0.00282 - 98 Torsion 7 4 5 10 58.82523 -0.00080 - 99 Torsion 7 4 5 15 -176.27114 -0.00003 - 100 Torsion 7 6 3 9 -164.22863 -0.00211 - 101 Torsion 8 4 7 11 -71.84719 0.00162 - 102 Torsion 8 4 7 17 40.52208 0.00004 - 103 Torsion 8 4 2 13 20.73725 0.00132 - 104 Torsion 8 4 5 10 -61.45157 -0.00180 - 105 Torsion 8 4 5 15 63.45207 -0.00102 - 106 Torsion 9 3 6 12 71.84719 -0.00162 - 107 Torsion 9 3 6 16 -40.52208 -0.00004 - 108 Torsion 9 3 1 14 -20.73725 -0.00132 - 109 Torsion 9 3 5 10 61.45157 0.00180 - 110 Torsion 9 3 5 15 -63.45207 0.00102 + 77 Torsion 3 1 2 13 177.76766 0.00340 + 78 Torsion 3 5 4 7 -67.85980 -0.00366 + 79 Torsion 3 5 4 8 171.86426 -0.00465 + 80 Torsion 4 7 6 12 115.36000 0.00171 + 81 Torsion 4 7 6 16 -114.13247 -0.00232 + 82 Torsion 4 2 1 14 -177.76766 -0.00340 + 83 Torsion 4 5 3 6 67.85980 0.00366 + 84 Torsion 4 5 3 9 -171.86426 0.00465 + 85 Torsion 5 3 6 7 -37.05426 0.00144 + 86 Torsion 5 3 6 12 -160.97866 0.00193 + 87 Torsion 5 3 6 16 86.65229 0.00351 + 88 Torsion 5 3 1 14 -159.75705 0.00324 + 89 Torsion 5 4 7 6 37.05426 -0.00144 + 90 Torsion 5 4 7 11 160.97866 -0.00193 + 91 Torsion 5 4 7 17 -86.65229 -0.00351 + 92 Torsion 5 4 2 13 159.75705 -0.00324 + 93 Torsion 6 3 1 14 104.08477 -0.00282 + 94 Torsion 6 3 5 10 -58.82491 0.00080 + 95 Torsion 6 3 5 15 176.27154 0.00003 + 96 Torsion 6 7 4 8 164.22804 0.00211 + 97 Torsion 7 4 2 13 -104.08477 0.00282 + 98 Torsion 7 4 5 10 58.82491 -0.00080 + 99 Torsion 7 4 5 15 -176.27154 -0.00003 + 100 Torsion 7 6 3 9 -164.22804 -0.00211 + 101 Torsion 8 4 7 11 -71.84757 0.00162 + 102 Torsion 8 4 7 17 40.52148 0.00004 + 103 Torsion 8 4 2 13 20.73711 0.00132 + 104 Torsion 8 4 5 10 -61.45103 -0.00180 + 105 Torsion 8 4 5 15 63.45252 -0.00102 + 106 Torsion 9 3 6 12 71.84757 -0.00162 + 107 Torsion 9 3 6 16 -40.52148 -0.00004 + 108 Torsion 9 3 1 14 -20.73711 -0.00132 + 109 Torsion 9 3 5 10 61.45103 0.00180 + 110 Torsion 9 3 5 15 -63.45252 0.00102 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 130.50765 -0.00403 - 113 Torsion 12 6 7 17 -130.50765 0.00403 + 112 Torsion 11 7 6 16 130.50753 -0.00403 + 113 Torsion 12 6 7 17 -130.50753 0.00403 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -1673,28 +1670,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 6.8s + Forming initial guess at 8.0s - Starting SCF solution at 6.8s + Starting SCF solution at 8.0s Final RHF results ------------------ - Total SCF energy = -269.258566515668 - One-electron energy = -945.413311493851 - Two-electron energy = 382.158245118624 - Nuclear repulsion energy = 293.996499859559 + Total SCF energy = -269.258567047434 + One-electron energy = -945.412608036325 + Two-electron energy = 382.157896886319 + Nuclear repulsion energy = 293.996144102573 - Time for solution = 0.8s + Time for solution = 0.9s Line search: @@ -1713,23 +1710,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.46294143 1.32139260 0.69242283 - 2 C 6.0000 -0.46294143 1.32139260 -0.69242283 - 3 C 6.0000 0.47332724 0.34579499 1.15878891 - 4 C 6.0000 0.47332724 0.34579499 -1.15878891 - 5 C 6.0000 1.42184445 0.07478956 0.00000000 - 6 C 6.0000 -0.69270703 -1.46165603 0.69674466 - 7 C 6.0000 -0.69270703 -1.46165603 -0.69674466 - 8 H 1.0000 0.82150475 0.34319577 -2.17204034 - 9 H 1.0000 0.82150475 0.34319577 2.17204034 - 10 H 1.0000 1.94866755 -0.86342147 0.00000000 - 11 H 1.0000 -1.62667249 -1.25541095 -1.19514345 - 12 H 1.0000 -1.62667249 -1.25541095 1.19514345 - 13 H 1.0000 -1.09623545 1.91097161 -1.32431160 - 14 H 1.0000 -1.09623545 1.91097161 1.32431160 - 15 H 1.0000 2.13422206 0.91664871 0.00000000 - 16 H 1.0000 -0.10802926 -2.22257742 1.19460210 - 17 H 1.0000 -0.10802926 -2.22257742 -1.19460210 + 1 C 6.0000 -0.46293849 1.32140210 0.69242145 + 2 C 6.0000 -0.46293849 1.32140210 -0.69242145 + 3 C 6.0000 0.47332191 0.34579593 1.15878949 + 4 C 6.0000 0.47332191 0.34579593 -1.15878949 + 5 C 6.0000 1.42184127 0.07479084 0.00000000 + 6 C 6.0000 -0.69270415 -1.46166107 0.69674790 + 7 C 6.0000 -0.69270415 -1.46166107 -0.69674790 + 8 H 1.0000 0.82149721 0.34318776 -2.17204330 + 9 H 1.0000 0.82149721 0.34318776 2.17204330 + 10 H 1.0000 1.94866428 -0.86342529 0.00000000 + 11 H 1.0000 -1.62667293 -1.25542022 -1.19515152 + 12 H 1.0000 -1.62667293 -1.25542022 1.19515152 + 13 H 1.0000 -1.09622972 1.91098766 -1.32430714 + 14 H 1.0000 -1.09622972 1.91098766 1.32430714 + 15 H 1.0000 2.13422094 0.91664856 0.00000000 + 16 H 1.0000 -0.10802372 -2.22258023 1.19461066 + 17 H 1.0000 -0.10802372 -2.22258023 -1.19461066 Atomic Mass ----------- @@ -1738,13 +1735,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 293.8640508589 + Effective nuclear repulsion energy (a.u.) 293.8636547340 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.7695660285 0.9839828690 0.0000000000 + 0.7695451472 0.9840969627 0.0000000000 Symmetry information -------------------- @@ -1773,28 +1770,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 8.2s + Forming initial guess at 9.5s - Starting SCF solution at 8.2s + Starting SCF solution at 9.5s Final RHF results ------------------ - Total SCF energy = -269.261551431033 - One-electron energy = -945.186909462952 - Two-electron energy = 382.061307173063 - Nuclear repulsion energy = 293.864050858855 + Total SCF energy = -269.261551881410 + One-electron energy = -945.186125720371 + Two-electron energy = 382.060919104974 + Nuclear repulsion energy = 293.863654733986 - Time for solution = 0.8s + Time for solution = 0.9s NWChem Gradients Module @@ -1806,28 +1803,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.874832 2.497070 1.308489 -0.012598 0.007617 0.007889 - 2 C -0.874832 2.497070 -1.308489 -0.012598 0.007617 -0.007889 - 3 C 0.894459 0.653458 2.189794 0.019479 0.008026 0.007350 - 4 C 0.894459 0.653458 -2.189794 0.019479 0.008026 -0.007350 - 5 C 2.686896 0.141332 0.000000 0.005084 -0.017055 0.000000 - 6 C -1.309026 -2.762129 1.316656 -0.005281 -0.007201 -0.015414 - 7 C -1.309026 -2.762129 -1.316656 -0.005281 -0.007201 0.015414 - 8 H 1.552419 0.648546 -4.104561 0.003391 0.006772 0.001544 - 9 H 1.552419 0.648546 4.104561 0.003391 0.006772 -0.001544 - 10 H 3.682448 -1.631630 0.000000 0.002253 0.000937 0.000000 - 11 H -3.073965 -2.372383 -2.258494 -0.006535 -0.005514 0.001297 - 12 H -3.073965 -2.372383 2.258494 -0.006535 -0.005514 -0.001297 - 13 H -2.071585 3.611213 -2.502586 0.000499 0.002659 -0.001186 - 14 H -2.071585 3.611213 2.502586 0.000499 0.002659 0.001186 - 15 H 4.033095 1.732215 0.000000 0.001127 0.007863 0.000000 - 16 H -0.204146 -4.200062 2.257471 -0.003188 -0.008231 -0.000813 - 17 H -0.204146 -4.200062 -2.257471 -0.003188 -0.008231 0.000813 + 1 C -0.874827 2.497088 1.308487 -0.012596 0.007616 0.007885 + 2 C -0.874827 2.497088 -1.308487 -0.012596 0.007616 -0.007885 + 3 C 0.894449 0.653460 2.189795 0.019476 0.008026 0.007348 + 4 C 0.894449 0.653460 -2.189795 0.019476 0.008026 -0.007348 + 5 C 2.686890 0.141334 0.000000 0.005082 -0.017052 0.000000 + 6 C -1.309021 -2.762139 1.316663 -0.005278 -0.007200 -0.015411 + 7 C -1.309021 -2.762139 -1.316663 -0.005278 -0.007200 0.015411 + 8 H 1.552405 0.648531 -4.104567 0.003391 0.006773 0.001544 + 9 H 1.552405 0.648531 4.104567 0.003391 0.006773 -0.001544 + 10 H 3.682442 -1.631637 0.000000 0.002255 0.000935 0.000000 + 11 H -3.073966 -2.372400 -2.258509 -0.006537 -0.005514 0.001295 + 12 H -3.073966 -2.372400 2.258509 -0.006537 -0.005514 -0.001295 + 13 H -2.071574 3.611243 -2.502578 0.000500 0.002658 -0.001185 + 14 H -2.071574 3.611243 2.502578 0.000500 0.002658 0.001185 + 15 H 4.033093 1.732215 0.000000 0.001128 0.007863 0.000000 + 16 H -0.204135 -4.200068 2.257487 -0.003188 -0.008232 -0.000812 + 17 H -0.204135 -4.200068 -2.257487 -0.003188 -0.008232 0.000812 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -269.26155143 -1.4D-02 0.01313 0.00261 0.08449 0.20885 9.8 +@ 2 -269.26155188 -1.4D-02 0.01313 0.00261 0.08448 0.20884 11.4 Internal coordinate gradient before constraints @@ -1845,119 +1842,119 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.38485 0.00478 - 2 Stretch 1 3 1.43034 0.01353 + 1 Stretch 1 2 1.38484 0.00477 + 2 Stretch 1 3 1.43035 0.01352 3 Stretch 1 14 1.07142 0.00187 - 4 Stretch 2 4 1.43034 0.01353 + 4 Stretch 2 4 1.43035 0.01352 5 Stretch 2 13 1.07142 0.00187 - 6*Stretch r 3 6 2.20000 0.02689 - 7 Stretch 3 5 1.52181 0.00481 + 6*Stretch r 3 6 2.20000 0.02688 + 7 Stretch 3 5 1.52182 0.00481 8 Stretch 3 9 1.07141 -0.00038 - 9*Stretch r 4 7 2.20000 0.02689 - 10 Stretch 4 5 1.52181 0.00481 + 9*Stretch r 4 7 2.20000 0.02688 + 10 Stretch 4 5 1.52182 0.00481 11 Stretch 4 8 1.07141 -0.00038 - 12 Stretch 5 10 1.07600 0.00029 + 12 Stretch 5 10 1.07601 0.00029 13 Stretch 5 15 1.10282 0.00673 - 14 Stretch 6 7 1.39349 -0.00931 - 15 Stretch 6 12 1.07853 0.00401 + 14 Stretch 6 7 1.39350 -0.00931 + 15 Stretch 6 12 1.07854 0.00401 16 Stretch 6 16 1.08107 0.00370 - 17 Stretch 7 11 1.07853 0.00401 + 17 Stretch 7 11 1.07854 0.00401 18 Stretch 7 17 1.08107 0.00370 - 19 Bend 1 2 4 109.02929 -0.00234 - 20 Bend 1 2 13 126.14038 0.00120 - 21 Bend 1 3 6 98.33473 -0.00054 - 22 Bend 1 3 5 106.33034 0.00260 - 23 Bend 1 3 9 121.51535 -0.00210 - 24 Bend 2 1 3 109.02929 -0.00234 - 25 Bend 2 1 14 126.14038 0.00120 - 26 Bend 2 4 7 98.33473 -0.00054 - 27 Bend 2 4 5 106.33034 0.00260 - 28 Bend 2 4 8 121.51535 -0.00210 - 29 Bend 3 6 7 102.12353 0.00123 + 19 Bend 1 2 4 109.02936 -0.00234 + 20 Bend 1 2 13 126.14017 0.00120 + 21 Bend 1 3 6 98.33544 -0.00054 + 22 Bend 1 3 5 106.33014 0.00259 + 23 Bend 1 3 9 121.51558 -0.00210 + 24 Bend 2 1 3 109.02936 -0.00234 + 25 Bend 2 1 14 126.14017 0.00120 + 26 Bend 2 4 7 98.33544 -0.00054 + 27 Bend 2 4 5 106.33014 0.00259 + 28 Bend 2 4 8 121.51558 -0.00210 + 29 Bend 3 6 7 102.12346 0.00123 30 Bend 3 6 12 101.81859 0.00140 31 Bend 3 6 16 101.23890 0.00167 - 32 Bend 3 1 14 124.74594 0.00118 - 33 Bend 3 5 4 99.18473 -0.00005 - 34 Bend 3 5 10 117.41554 0.00048 - 35 Bend 3 5 15 105.46641 -0.00079 - 36 Bend 4 7 6 102.12353 0.00123 + 32 Bend 3 1 14 124.74608 0.00118 + 33 Bend 3 5 4 99.18465 -0.00006 + 34 Bend 3 5 10 117.41547 0.00048 + 35 Bend 3 5 15 105.46653 -0.00079 + 36 Bend 4 7 6 102.12346 0.00123 37 Bend 4 7 11 101.81859 0.00140 38 Bend 4 7 17 101.23890 0.00167 - 39 Bend 4 2 13 124.74594 0.00118 - 40 Bend 4 5 10 117.41554 0.00048 - 41 Bend 4 5 15 105.46641 -0.00079 - 42 Bend 5 3 6 91.38227 -0.00117 - 43 Bend 5 3 9 121.14059 -0.00094 - 44 Bend 5 4 7 91.38227 -0.00117 - 45 Bend 5 4 8 121.14059 -0.00094 - 46 Bend 6 3 9 111.64579 0.00255 - 47 Bend 6 7 11 117.52327 -0.00081 - 48 Bend 6 7 17 117.42086 -0.00205 - 49 Bend 7 4 8 111.64579 0.00255 - 50 Bend 7 6 12 117.52327 -0.00081 - 51 Bend 7 6 16 117.42086 -0.00205 + 39 Bend 4 2 13 124.74608 0.00118 + 40 Bend 4 5 10 117.41547 0.00048 + 41 Bend 4 5 15 105.46653 -0.00079 + 42 Bend 5 3 6 91.38220 -0.00117 + 43 Bend 5 3 9 121.14060 -0.00094 + 44 Bend 5 4 7 91.38220 -0.00117 + 45 Bend 5 4 8 121.14060 -0.00094 + 46 Bend 6 3 9 111.64515 0.00255 + 47 Bend 6 7 11 117.52344 -0.00081 + 48 Bend 6 7 17 117.42112 -0.00205 + 49 Bend 7 4 8 111.64515 0.00255 + 50 Bend 7 6 12 117.52344 -0.00081 + 51 Bend 7 6 16 117.42112 -0.00205 52 Bend 10 5 15 110.44722 0.00041 - 53 Bend 11 7 17 112.96231 0.00001 - 54 Bend 12 6 16 112.96231 0.00001 - 55 Torsion 1 2 4 7 74.03434 -0.00053 - 56 Torsion 1 2 4 5 -19.88373 0.00044 - 57 Torsion 1 2 4 8 -164.15328 0.00118 - 58 Torsion 1 3 6 7 68.37565 0.00231 - 59 Torsion 1 3 6 12 -53.48371 0.00219 - 60 Torsion 1 3 6 16 -170.09582 0.00117 - 61 Torsion 1 3 5 4 -29.73656 0.00025 - 62 Torsion 1 3 5 10 -157.27547 -0.00061 - 63 Torsion 1 3 5 15 79.23057 -0.00084 - 64 Torsion 2 1 3 6 -74.03434 0.00053 - 65 Torsion 2 1 3 5 19.88373 -0.00044 - 66 Torsion 2 1 3 9 164.15328 -0.00118 - 67 Torsion 2 4 7 6 -68.37565 -0.00231 - 68 Torsion 2 4 7 11 53.48371 -0.00219 - 69 Torsion 2 4 7 17 170.09582 -0.00117 - 70 Torsion 2 4 5 3 29.73656 -0.00025 - 71 Torsion 2 4 5 10 157.27547 0.00061 - 72 Torsion 2 4 5 15 -79.23057 0.00084 + 53 Bend 11 7 17 112.96193 0.00001 + 54 Bend 12 6 16 112.96193 0.00001 + 55 Torsion 1 2 4 7 74.03411 -0.00053 + 56 Torsion 1 2 4 5 -19.88408 0.00044 + 57 Torsion 1 2 4 8 -164.15364 0.00118 + 58 Torsion 1 3 6 7 68.37539 0.00231 + 59 Torsion 1 3 6 12 -53.48413 0.00219 + 60 Torsion 1 3 6 16 -170.09583 0.00116 + 61 Torsion 1 3 5 4 -29.73706 0.00025 + 62 Torsion 1 3 5 10 -157.27576 -0.00061 + 63 Torsion 1 3 5 15 79.23021 -0.00084 + 64 Torsion 2 1 3 6 -74.03411 0.00053 + 65 Torsion 2 1 3 5 19.88408 -0.00044 + 66 Torsion 2 1 3 9 164.15364 -0.00118 + 67 Torsion 2 4 7 6 -68.37539 -0.00231 + 68 Torsion 2 4 7 11 53.48413 -0.00219 + 69 Torsion 2 4 7 17 170.09583 -0.00116 + 70 Torsion 2 4 5 3 29.73706 -0.00025 + 71 Torsion 2 4 5 10 157.27576 0.00061 + 72 Torsion 2 4 5 15 -79.23021 0.00084 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -110.37450 -0.00212 - 75 Torsion 3 6 7 17 109.63487 0.00193 + 74 Torsion 3 6 7 11 -110.37452 -0.00212 + 75 Torsion 3 6 7 17 109.63493 0.00193 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 176.77421 0.00076 - 78 Torsion 3 5 4 7 -69.36377 0.00049 - 79 Torsion 3 5 4 8 174.16972 -0.00150 - 80 Torsion 4 7 6 12 110.37450 0.00212 - 81 Torsion 4 7 6 16 -109.63487 -0.00193 - 82 Torsion 4 2 1 14 -176.77421 -0.00076 - 83 Torsion 4 5 3 6 69.36377 -0.00049 - 84 Torsion 4 5 3 9 -174.16972 0.00150 - 85 Torsion 5 3 6 7 -38.35030 -0.00009 - 86 Torsion 5 3 6 12 -160.20966 -0.00021 - 87 Torsion 5 3 6 16 83.17824 -0.00124 - 88 Torsion 5 3 1 14 -163.28659 0.00032 - 89 Torsion 5 4 7 6 38.35030 0.00009 - 90 Torsion 5 4 7 11 160.20966 0.00021 - 91 Torsion 5 4 7 17 -83.17824 0.00124 - 92 Torsion 5 4 2 13 163.28659 -0.00032 - 93 Torsion 6 3 1 14 102.79533 0.00129 - 94 Torsion 6 3 5 10 -58.17513 -0.00134 - 95 Torsion 6 3 5 15 178.33090 -0.00157 - 96 Torsion 6 7 4 8 162.82986 -0.00077 - 97 Torsion 7 4 2 13 -102.79533 -0.00129 - 98 Torsion 7 4 5 10 58.17513 0.00134 - 99 Torsion 7 4 5 15 -178.33090 0.00157 - 100 Torsion 7 6 3 9 -162.82986 0.00077 - 101 Torsion 8 4 7 11 -75.31078 -0.00065 - 102 Torsion 8 4 7 17 41.30132 0.00037 - 103 Torsion 8 4 2 13 19.01704 0.00042 - 104 Torsion 8 4 5 10 -58.29138 -0.00064 - 105 Torsion 8 4 5 15 65.20258 -0.00041 - 106 Torsion 9 3 6 12 75.31078 0.00065 - 107 Torsion 9 3 6 16 -41.30132 -0.00037 - 108 Torsion 9 3 1 14 -19.01704 -0.00042 - 109 Torsion 9 3 5 10 58.29138 0.00064 - 110 Torsion 9 3 5 15 -65.20258 0.00041 + 77 Torsion 3 1 2 13 176.77415 0.00076 + 78 Torsion 3 5 4 7 -69.36398 0.00049 + 79 Torsion 3 5 4 8 174.17032 -0.00150 + 80 Torsion 4 7 6 12 110.37452 0.00212 + 81 Torsion 4 7 6 16 -109.63493 -0.00193 + 82 Torsion 4 2 1 14 -176.77415 -0.00076 + 83 Torsion 4 5 3 6 69.36398 -0.00049 + 84 Torsion 4 5 3 9 -174.17032 0.00150 + 85 Torsion 5 3 6 7 -38.35039 -0.00009 + 86 Torsion 5 3 6 12 -160.20991 -0.00021 + 87 Torsion 5 3 6 16 83.17840 -0.00124 + 88 Torsion 5 3 1 14 -163.28632 0.00032 + 89 Torsion 5 4 7 6 38.35039 0.00009 + 90 Torsion 5 4 7 11 160.20991 0.00021 + 91 Torsion 5 4 7 17 -83.17840 0.00124 + 92 Torsion 5 4 2 13 163.28632 -0.00032 + 93 Torsion 6 3 1 14 102.79548 0.00128 + 94 Torsion 6 3 5 10 -58.17472 -0.00134 + 95 Torsion 6 3 5 15 178.33125 -0.00157 + 96 Torsion 6 7 4 8 162.82973 -0.00077 + 97 Torsion 7 4 2 13 -102.79548 -0.00128 + 98 Torsion 7 4 5 10 58.17472 0.00134 + 99 Torsion 7 4 5 15 -178.33125 0.00157 + 100 Torsion 7 6 3 9 -162.82973 0.00077 + 101 Torsion 8 4 7 11 -75.31075 -0.00065 + 102 Torsion 8 4 7 17 41.30094 0.00037 + 103 Torsion 8 4 2 13 19.01676 0.00042 + 104 Torsion 8 4 5 10 -58.29098 -0.00064 + 105 Torsion 8 4 5 15 65.20305 -0.00041 + 106 Torsion 9 3 6 12 75.31075 0.00065 + 107 Torsion 9 3 6 16 -41.30094 -0.00037 + 108 Torsion 9 3 1 14 -19.01676 -0.00042 + 109 Torsion 9 3 5 10 58.29098 0.00064 + 110 Torsion 9 3 5 15 -65.20305 0.00041 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 139.99063 -0.00406 - 113 Torsion 12 6 7 17 -139.99063 0.00406 + 112 Torsion 11 7 6 16 139.99054 -0.00406 + 113 Torsion 12 6 7 17 -139.99054 0.00406 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -1976,119 +1973,119 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.38485 0.00356 - 2 Stretch 1 3 1.43034 0.01313 + 1 Stretch 1 2 1.38484 0.00356 + 2 Stretch 1 3 1.43035 0.01313 3 Stretch 1 14 1.07142 0.00187 - 4 Stretch 2 4 1.43034 0.01313 + 4 Stretch 2 4 1.43035 0.01313 5 Stretch 2 13 1.07142 0.00187 6*Stretch r 3 6 2.20000 0.00000 - 7 Stretch 3 5 1.52181 0.00348 + 7 Stretch 3 5 1.52182 0.00348 8 Stretch 3 9 1.07141 -0.00038 9*Stretch r 4 7 2.20000 0.00000 - 10 Stretch 4 5 1.52181 0.00348 + 10 Stretch 4 5 1.52182 0.00348 11 Stretch 4 8 1.07141 -0.00038 - 12 Stretch 5 10 1.07600 0.00029 + 12 Stretch 5 10 1.07601 0.00029 13 Stretch 5 15 1.10282 0.00673 - 14 Stretch 6 7 1.39349 -0.00635 - 15 Stretch 6 12 1.07853 0.00401 + 14 Stretch 6 7 1.39350 -0.00634 + 15 Stretch 6 12 1.07854 0.00401 16 Stretch 6 16 1.08107 0.00370 - 17 Stretch 7 11 1.07853 0.00401 + 17 Stretch 7 11 1.07854 0.00401 18 Stretch 7 17 1.08107 0.00370 - 19 Bend 1 2 4 109.02929 -0.00274 - 20 Bend 1 2 13 126.14038 0.00137 - 21 Bend 1 3 6 98.33473 -0.00076 - 22 Bend 1 3 5 106.33034 0.00321 - 23 Bend 1 3 9 121.51535 -0.00241 - 24 Bend 2 1 3 109.02929 -0.00274 - 25 Bend 2 1 14 126.14038 0.00137 - 26 Bend 2 4 7 98.33473 -0.00076 - 27 Bend 2 4 5 106.33034 0.00321 - 28 Bend 2 4 8 121.51535 -0.00241 - 29 Bend 3 6 7 102.12353 0.00257 + 19 Bend 1 2 4 109.02936 -0.00274 + 20 Bend 1 2 13 126.14017 0.00137 + 21 Bend 1 3 6 98.33544 -0.00076 + 22 Bend 1 3 5 106.33014 0.00321 + 23 Bend 1 3 9 121.51558 -0.00241 + 24 Bend 2 1 3 109.02936 -0.00274 + 25 Bend 2 1 14 126.14017 0.00137 + 26 Bend 2 4 7 98.33544 -0.00076 + 27 Bend 2 4 5 106.33014 0.00321 + 28 Bend 2 4 8 121.51558 -0.00241 + 29 Bend 3 6 7 102.12346 0.00257 30 Bend 3 6 12 101.81859 0.00090 31 Bend 3 6 16 101.23890 0.00117 - 32 Bend 3 1 14 124.74594 0.00139 - 33 Bend 3 5 4 99.18473 -0.00060 - 34 Bend 3 5 10 117.41554 0.00046 - 35 Bend 3 5 15 105.46641 -0.00041 - 36 Bend 4 7 6 102.12353 0.00257 + 32 Bend 3 1 14 124.74608 0.00139 + 33 Bend 3 5 4 99.18465 -0.00060 + 34 Bend 3 5 10 117.41547 0.00046 + 35 Bend 3 5 15 105.46653 -0.00041 + 36 Bend 4 7 6 102.12346 0.00257 37 Bend 4 7 11 101.81859 0.00090 38 Bend 4 7 17 101.23890 0.00117 - 39 Bend 4 2 13 124.74594 0.00139 - 40 Bend 4 5 10 117.41554 0.00046 - 41 Bend 4 5 15 105.46641 -0.00041 - 42 Bend 5 3 6 91.38227 -0.00222 - 43 Bend 5 3 9 121.14059 -0.00103 - 44 Bend 5 4 7 91.38227 -0.00222 - 45 Bend 5 4 8 121.14059 -0.00103 - 46 Bend 6 3 9 111.64579 0.00342 - 47 Bend 6 7 11 117.52327 -0.00104 - 48 Bend 6 7 17 117.42086 -0.00226 - 49 Bend 7 4 8 111.64579 0.00342 - 50 Bend 7 6 12 117.52327 -0.00104 - 51 Bend 7 6 16 117.42086 -0.00226 + 39 Bend 4 2 13 124.74608 0.00139 + 40 Bend 4 5 10 117.41547 0.00046 + 41 Bend 4 5 15 105.46653 -0.00041 + 42 Bend 5 3 6 91.38220 -0.00222 + 43 Bend 5 3 9 121.14060 -0.00103 + 44 Bend 5 4 7 91.38220 -0.00222 + 45 Bend 5 4 8 121.14060 -0.00103 + 46 Bend 6 3 9 111.64515 0.00342 + 47 Bend 6 7 11 117.52344 -0.00104 + 48 Bend 6 7 17 117.42112 -0.00226 + 49 Bend 7 4 8 111.64515 0.00342 + 50 Bend 7 6 12 117.52344 -0.00104 + 51 Bend 7 6 16 117.42112 -0.00226 52 Bend 10 5 15 110.44722 0.00029 - 53 Bend 11 7 17 112.96231 0.00019 - 54 Bend 12 6 16 112.96231 0.00019 - 55 Torsion 1 2 4 7 74.03434 -0.00180 - 56 Torsion 1 2 4 5 -19.88373 0.00023 - 57 Torsion 1 2 4 8 -164.15328 0.00068 - 58 Torsion 1 3 6 7 68.37565 0.00248 - 59 Torsion 1 3 6 12 -53.48371 0.00229 - 60 Torsion 1 3 6 16 -170.09582 0.00140 - 61 Torsion 1 3 5 4 -29.73656 0.00003 - 62 Torsion 1 3 5 10 -157.27547 -0.00036 - 63 Torsion 1 3 5 15 79.23057 -0.00073 - 64 Torsion 2 1 3 6 -74.03434 0.00180 - 65 Torsion 2 1 3 5 19.88373 -0.00023 - 66 Torsion 2 1 3 9 164.15328 -0.00068 - 67 Torsion 2 4 7 6 -68.37565 -0.00248 - 68 Torsion 2 4 7 11 53.48371 -0.00229 - 69 Torsion 2 4 7 17 170.09582 -0.00140 - 70 Torsion 2 4 5 3 29.73656 -0.00003 - 71 Torsion 2 4 5 10 157.27547 0.00036 - 72 Torsion 2 4 5 15 -79.23057 0.00073 + 53 Bend 11 7 17 112.96193 0.00019 + 54 Bend 12 6 16 112.96193 0.00019 + 55 Torsion 1 2 4 7 74.03411 -0.00180 + 56 Torsion 1 2 4 5 -19.88408 0.00023 + 57 Torsion 1 2 4 8 -164.15364 0.00068 + 58 Torsion 1 3 6 7 68.37539 0.00248 + 59 Torsion 1 3 6 12 -53.48413 0.00229 + 60 Torsion 1 3 6 16 -170.09583 0.00140 + 61 Torsion 1 3 5 4 -29.73706 0.00003 + 62 Torsion 1 3 5 10 -157.27576 -0.00036 + 63 Torsion 1 3 5 15 79.23021 -0.00073 + 64 Torsion 2 1 3 6 -74.03411 0.00180 + 65 Torsion 2 1 3 5 19.88408 -0.00023 + 66 Torsion 2 1 3 9 164.15364 -0.00068 + 67 Torsion 2 4 7 6 -68.37539 -0.00248 + 68 Torsion 2 4 7 11 53.48413 -0.00229 + 69 Torsion 2 4 7 17 170.09583 -0.00140 + 70 Torsion 2 4 5 3 29.73706 -0.00003 + 71 Torsion 2 4 5 10 157.27576 0.00036 + 72 Torsion 2 4 5 15 -79.23021 0.00073 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -110.37450 -0.00227 - 75 Torsion 3 6 7 17 109.63487 0.00209 + 74 Torsion 3 6 7 11 -110.37452 -0.00227 + 75 Torsion 3 6 7 17 109.63493 0.00209 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 176.77421 0.00027 - 78 Torsion 3 5 4 7 -69.36377 0.00120 - 79 Torsion 3 5 4 8 174.16972 -0.00109 - 80 Torsion 4 7 6 12 110.37450 0.00227 - 81 Torsion 4 7 6 16 -109.63487 -0.00209 - 82 Torsion 4 2 1 14 -176.77421 -0.00027 - 83 Torsion 4 5 3 6 69.36377 -0.00120 - 84 Torsion 4 5 3 9 -174.16972 0.00109 - 85 Torsion 5 3 6 7 -38.35030 -0.00036 - 86 Torsion 5 3 6 12 -160.20966 -0.00055 - 87 Torsion 5 3 6 16 83.17824 -0.00144 - 88 Torsion 5 3 1 14 -163.28659 0.00003 - 89 Torsion 5 4 7 6 38.35030 0.00036 - 90 Torsion 5 4 7 11 160.20966 0.00055 - 91 Torsion 5 4 7 17 -83.17824 0.00144 - 92 Torsion 5 4 2 13 163.28659 -0.00003 - 93 Torsion 6 3 1 14 102.79533 0.00206 - 94 Torsion 6 3 5 10 -58.17513 -0.00159 - 95 Torsion 6 3 5 15 178.33090 -0.00196 - 96 Torsion 6 7 4 8 162.82986 -0.00087 - 97 Torsion 7 4 2 13 -102.79533 -0.00206 - 98 Torsion 7 4 5 10 58.17513 0.00159 - 99 Torsion 7 4 5 15 -178.33090 0.00196 - 100 Torsion 7 6 3 9 -162.82986 0.00087 - 101 Torsion 8 4 7 11 -75.31078 -0.00068 - 102 Torsion 8 4 7 17 41.30132 0.00021 - 103 Torsion 8 4 2 13 19.01704 0.00042 - 104 Torsion 8 4 5 10 -58.29138 -0.00069 - 105 Torsion 8 4 5 15 65.20258 -0.00033 - 106 Torsion 9 3 6 12 75.31078 0.00068 - 107 Torsion 9 3 6 16 -41.30132 -0.00021 - 108 Torsion 9 3 1 14 -19.01704 -0.00042 - 109 Torsion 9 3 5 10 58.29138 0.00069 - 110 Torsion 9 3 5 15 -65.20258 0.00033 + 77 Torsion 3 1 2 13 176.77415 0.00027 + 78 Torsion 3 5 4 7 -69.36398 0.00120 + 79 Torsion 3 5 4 8 174.17032 -0.00109 + 80 Torsion 4 7 6 12 110.37452 0.00227 + 81 Torsion 4 7 6 16 -109.63493 -0.00209 + 82 Torsion 4 2 1 14 -176.77415 -0.00027 + 83 Torsion 4 5 3 6 69.36398 -0.00120 + 84 Torsion 4 5 3 9 -174.17032 0.00109 + 85 Torsion 5 3 6 7 -38.35039 -0.00036 + 86 Torsion 5 3 6 12 -160.20991 -0.00055 + 87 Torsion 5 3 6 16 83.17840 -0.00144 + 88 Torsion 5 3 1 14 -163.28632 0.00003 + 89 Torsion 5 4 7 6 38.35039 0.00036 + 90 Torsion 5 4 7 11 160.20991 0.00055 + 91 Torsion 5 4 7 17 -83.17840 0.00144 + 92 Torsion 5 4 2 13 163.28632 -0.00003 + 93 Torsion 6 3 1 14 102.79548 0.00206 + 94 Torsion 6 3 5 10 -58.17472 -0.00159 + 95 Torsion 6 3 5 15 178.33125 -0.00196 + 96 Torsion 6 7 4 8 162.82973 -0.00087 + 97 Torsion 7 4 2 13 -102.79548 -0.00206 + 98 Torsion 7 4 5 10 58.17472 0.00159 + 99 Torsion 7 4 5 15 -178.33125 0.00196 + 100 Torsion 7 6 3 9 -162.82973 0.00087 + 101 Torsion 8 4 7 11 -75.31075 -0.00068 + 102 Torsion 8 4 7 17 41.30094 0.00021 + 103 Torsion 8 4 2 13 19.01676 0.00042 + 104 Torsion 8 4 5 10 -58.29098 -0.00069 + 105 Torsion 8 4 5 15 65.20305 -0.00033 + 106 Torsion 9 3 6 12 75.31075 0.00068 + 107 Torsion 9 3 6 16 -41.30094 -0.00021 + 108 Torsion 9 3 1 14 -19.01676 -0.00042 + 109 Torsion 9 3 5 10 58.29098 0.00069 + 110 Torsion 9 3 5 15 -65.20305 0.00033 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 139.99063 -0.00436 - 113 Torsion 12 6 7 17 -139.99063 0.00436 + 112 Torsion 11 7 6 16 139.99054 -0.00436 + 113 Torsion 12 6 7 17 -139.99054 0.00436 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -2108,33 +2105,33 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 10.1s + Forming initial guess at 11.8s - Starting SCF solution at 10.1s + Starting SCF solution at 11.8s Final RHF results ------------------ - Total SCF energy = -269.265813578598 - One-electron energy = -947.946053162888 - Two-electron energy = 383.425417859889 - Nuclear repulsion energy = 295.254821724400 + Total SCF energy = -269.265813785066 + One-electron energy = -947.944781207282 + Two-electron energy = 383.424788593845 + Nuclear repulsion energy = 295.254178828372 - Time for solution = 0.8s + Time for solution = 0.9s Line search: step= 1.00 grad=-5.4D-03 hess= 1.2D-03 energy= -269.265814 mode=downhill - new step= 2.31 predicted energy= -269.267842 + new step= 2.31 predicted energy= -269.267843 -------- Step 3 @@ -2148,23 +2145,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.43950544 1.29387081 0.69581268 - 2 C 6.0000 -0.43950544 1.29387081 -0.69581268 - 3 C 6.0000 0.45467796 0.35791996 1.16609608 - 4 C 6.0000 0.45467796 0.35791996 -1.16609608 - 5 C 6.0000 1.38347376 0.07510258 0.00000000 - 6 C 6.0000 -0.69557541 -1.45633211 0.69132602 - 7 C 6.0000 -0.69557541 -1.45633211 -0.69132602 - 8 H 1.0000 0.76841107 0.29420401 -2.18912171 - 9 H 1.0000 0.76841107 0.29420401 2.18912171 - 10 H 1.0000 1.87035094 -0.88211347 0.00000000 - 11 H 1.0000 -1.57761319 -1.19845617 -1.23551092 - 12 H 1.0000 -1.57761319 -1.19845617 1.23551092 - 13 H 1.0000 -1.09909647 1.86232476 -1.31233884 - 14 H 1.0000 -1.09909647 1.86232476 1.31233884 - 15 H 1.0000 2.14390676 0.86263864 0.00000000 - 16 H 1.0000 -0.04955089 -2.13562617 1.21181640 - 17 H 1.0000 -0.04955089 -2.13562617 -1.21181640 + 1 C 6.0000 -0.43950065 1.29388522 0.69581741 + 2 C 6.0000 -0.43950065 1.29388522 -0.69581741 + 3 C 6.0000 0.45466949 0.35791834 1.16610526 + 4 C 6.0000 0.45466949 0.35791834 -1.16610526 + 5 C 6.0000 1.38346726 0.07510476 0.00000000 + 6 C 6.0000 -0.69557365 -1.45633707 0.69132318 + 7 C 6.0000 -0.69557365 -1.45633707 -0.69132318 + 8 H 1.0000 0.76839840 0.29418175 -2.18913460 + 9 H 1.0000 0.76839840 0.29418175 2.18913460 + 10 H 1.0000 1.87033328 -0.88211638 0.00000000 + 11 H 1.0000 -1.57761063 -1.19846826 -1.23550743 + 12 H 1.0000 -1.57761063 -1.19846826 1.23550743 + 13 H 1.0000 -1.09909081 1.86234682 -1.31234299 + 14 H 1.0000 -1.09909081 1.86234682 1.31234299 + 15 H 1.0000 2.14390758 0.86263186 0.00000000 + 16 H 1.0000 -0.04953286 -2.13561795 1.21180661 + 17 H 1.0000 -0.04953286 -2.13561795 -1.21180661 Atomic Mass ----------- @@ -2173,13 +2170,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 297.1445722982 + Effective nuclear repulsion energy (a.u.) 297.1439463858 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4432666388 0.7965904455 0.0000000000 + 0.4431689308 0.7967589434 0.0000000000 Symmetry information -------------------- @@ -2208,28 +2205,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 11.5s + Forming initial guess at 13.3s - Starting SCF solution at 11.5s + Starting SCF solution at 13.4s Final RHF results ------------------ - Total SCF energy = -269.267675011047 - One-electron energy = -951.678172199958 - Two-electron energy = 385.265924890698 - Nuclear repulsion energy = 297.144572298213 + Total SCF energy = -269.267675621855 + One-electron energy = -951.676932780109 + Two-electron energy = 385.265310772502 + Nuclear repulsion energy = 297.143946385751 - Time for solution = 0.8s + Time for solution = 0.9s NWChem Gradients Module @@ -2241,28 +2238,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.830545 2.445061 1.314895 0.010247 -0.011103 0.001166 - 2 C -0.830545 2.445061 -1.314895 0.010247 -0.011103 -0.001166 - 3 C 0.859217 0.676371 2.203602 -0.005714 0.008828 0.004465 - 4 C 0.859217 0.676371 -2.203602 -0.005714 0.008828 -0.004465 - 5 C 2.614386 0.141923 0.000000 -0.010381 0.002788 0.000000 - 6 C -1.314447 -2.752069 1.306417 -0.002397 -0.000417 0.001363 - 7 C -1.314447 -2.752069 -1.306417 -0.002397 -0.000417 -0.001363 - 8 H 1.452086 0.555965 -4.136840 0.002037 0.004833 -0.000997 - 9 H 1.452086 0.555965 4.136840 0.002037 0.004833 0.000997 - 10 H 3.534451 -1.666953 0.000000 -0.000132 0.003018 0.000000 - 11 H -2.981257 -2.264754 -2.334777 0.001845 -0.003433 0.000257 - 12 H -2.981257 -2.264754 2.334777 0.001845 -0.003433 -0.000257 - 13 H -2.076991 3.519283 -2.479961 0.002774 -0.001182 0.000250 - 14 H -2.076991 3.519283 2.479961 0.002774 -0.001182 -0.000250 - 15 H 4.051396 1.630151 0.000000 0.000788 0.002076 0.000000 - 16 H -0.093638 -4.035748 2.290001 -0.003930 -0.001468 -0.001070 - 17 H -0.093638 -4.035748 -2.290001 -0.003930 -0.001468 0.001070 + 1 C -0.830536 2.445089 1.314904 0.010248 -0.011101 0.001168 + 2 C -0.830536 2.445089 -1.314904 0.010248 -0.011101 -0.001168 + 3 C 0.859201 0.676368 2.203619 -0.005717 0.008822 0.004470 + 4 C 0.859201 0.676368 -2.203619 -0.005717 0.008822 -0.004470 + 5 C 2.614374 0.141927 0.000000 -0.010382 0.002790 0.000000 + 6 C -1.314444 -2.752078 1.306411 -0.002396 -0.000415 0.001361 + 7 C -1.314444 -2.752078 -1.306411 -0.002396 -0.000415 -0.001361 + 8 H 1.452062 0.555923 -4.136865 0.002038 0.004833 -0.000999 + 9 H 1.452062 0.555923 4.136865 0.002038 0.004833 0.000999 + 10 H 3.534417 -1.666958 0.000000 -0.000133 0.003018 0.000000 + 11 H -2.981252 -2.264777 -2.334770 0.001846 -0.003433 0.000259 + 12 H -2.981252 -2.264777 2.334770 0.001846 -0.003433 -0.000259 + 13 H -2.076980 3.519325 -2.479969 0.002774 -0.001182 0.000249 + 14 H -2.076980 3.519325 2.479969 0.002774 -0.001182 -0.000249 + 15 H 4.051398 1.630138 0.000000 0.000789 0.002076 0.000000 + 16 H -0.093604 -4.035733 2.289982 -0.003930 -0.001467 -0.001072 + 17 H -0.093604 -4.035733 -2.289982 -0.003930 -0.001467 0.001072 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.26767501 -6.1D-03 0.01590 0.00242 0.06923 0.16422 13.1 +@ 3 -269.26767562 -6.1D-03 0.01590 0.00242 0.06923 0.16424 15.3 Internal coordinate gradient before constraints @@ -2282,117 +2279,117 @@ task scf saddle # go for the TS ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39163 0.00388 2 Stretch 1 3 1.37722 -0.01579 - 3 Stretch 1 14 1.06691 -0.00249 + 3 Stretch 1 14 1.06692 -0.00249 4 Stretch 2 4 1.37722 -0.01579 - 5 Stretch 2 13 1.06691 -0.00249 - 6*Stretch r 3 6 2.20000 0.00684 - 7 Stretch 3 5 1.51737 -0.00217 + 5 Stretch 2 13 1.06692 -0.00249 + 6*Stretch r 3 6 2.20000 0.00683 + 7 Stretch 3 5 1.51738 -0.00217 8 Stretch 3 9 1.07195 0.00126 - 9*Stretch r 4 7 2.20000 0.00684 - 10 Stretch 4 5 1.51737 -0.00217 + 9*Stretch r 4 7 2.20000 0.00683 + 10 Stretch 4 5 1.51738 -0.00217 11 Stretch 4 8 1.07195 0.00126 12 Stretch 5 10 1.07392 -0.00275 13 Stretch 5 15 1.09475 0.00204 14 Stretch 6 7 1.38265 0.00053 - 15 Stretch 6 12 1.06800 -0.00248 + 15 Stretch 6 12 1.06800 -0.00249 16 Stretch 6 16 1.07224 -0.00196 - 17 Stretch 7 11 1.06800 -0.00248 + 17 Stretch 7 11 1.06800 -0.00249 18 Stretch 7 17 1.07224 -0.00196 - 19 Bend 1 2 4 109.96664 0.00203 - 20 Bend 1 2 13 125.30013 -0.00019 - 21 Bend 1 3 6 98.46925 -0.00072 - 22 Bend 1 3 5 105.16901 -0.00286 - 23 Bend 1 3 9 123.80090 0.00117 - 24 Bend 2 1 3 109.96664 0.00203 - 25 Bend 2 1 14 125.30013 -0.00019 - 26 Bend 2 4 7 98.46925 -0.00072 - 27 Bend 2 4 5 105.16901 -0.00286 - 28 Bend 2 4 8 123.80090 0.00117 - 29 Bend 3 6 7 102.46273 -0.00119 - 30 Bend 3 6 12 97.04933 0.00079 - 31 Bend 3 6 16 95.89329 0.00146 - 32 Bend 3 1 14 124.48275 -0.00175 - 33 Bend 3 5 4 100.43797 0.00175 - 34 Bend 3 5 10 116.33618 -0.00025 - 35 Bend 3 5 15 106.92381 -0.00081 - 36 Bend 4 7 6 102.46273 -0.00119 - 37 Bend 4 7 11 97.04933 0.00079 - 38 Bend 4 7 17 95.89329 0.00146 - 39 Bend 4 2 13 124.48275 -0.00175 - 40 Bend 4 5 10 116.33618 -0.00025 - 41 Bend 4 5 15 106.92381 -0.00081 - 42 Bend 5 3 6 90.02782 0.00138 - 43 Bend 5 3 9 122.90144 0.00090 - 44 Bend 5 4 7 90.02782 0.00138 - 45 Bend 5 4 8 122.90144 0.00090 - 46 Bend 6 3 9 108.05693 0.00035 - 47 Bend 6 7 11 120.63290 0.00005 - 48 Bend 6 7 17 119.04022 0.00007 - 49 Bend 7 4 8 108.05693 0.00035 - 50 Bend 7 6 12 120.63290 0.00005 - 51 Bend 7 6 16 119.04022 0.00007 - 52 Bend 10 5 15 109.04342 0.00031 - 53 Bend 11 7 17 113.77961 -0.00061 - 54 Bend 12 6 16 113.77961 -0.00061 - 55 Torsion 1 2 4 7 73.36731 0.00108 - 56 Torsion 1 2 4 5 -18.97548 0.00029 - 57 Torsion 1 2 4 8 -168.15563 0.00156 - 58 Torsion 1 3 6 7 67.26445 -0.00162 - 59 Torsion 1 3 6 12 -56.31800 -0.00160 - 60 Torsion 1 3 6 16 -171.22924 -0.00138 - 61 Torsion 1 3 5 4 -28.53118 0.00029 - 62 Torsion 1 3 5 10 -155.01089 -0.00055 - 63 Torsion 1 3 5 15 82.90415 -0.00015 - 64 Torsion 2 1 3 6 -73.36731 -0.00108 - 65 Torsion 2 1 3 5 18.97548 -0.00029 - 66 Torsion 2 1 3 9 168.15563 -0.00156 - 67 Torsion 2 4 7 6 -67.26445 0.00162 - 68 Torsion 2 4 7 11 56.31800 0.00160 - 69 Torsion 2 4 7 17 171.22924 0.00138 - 70 Torsion 2 4 5 3 28.53118 -0.00029 - 71 Torsion 2 4 5 10 155.01089 0.00055 - 72 Torsion 2 4 5 15 -82.90415 0.00015 + 19 Bend 1 2 4 109.96678 0.00203 + 20 Bend 1 2 13 125.29997 -0.00019 + 21 Bend 1 3 6 98.47016 -0.00072 + 22 Bend 1 3 5 105.16835 -0.00286 + 23 Bend 1 3 9 123.80154 0.00117 + 24 Bend 2 1 3 109.96678 0.00203 + 25 Bend 2 1 14 125.29997 -0.00019 + 26 Bend 2 4 7 98.47016 -0.00072 + 27 Bend 2 4 5 105.16835 -0.00286 + 28 Bend 2 4 8 123.80154 0.00117 + 29 Bend 3 6 7 102.46305 -0.00119 + 30 Bend 3 6 12 97.04924 0.00079 + 31 Bend 3 6 16 95.89241 0.00146 + 32 Bend 3 1 14 124.48272 -0.00175 + 33 Bend 3 5 4 100.43837 0.00175 + 34 Bend 3 5 10 116.33560 -0.00026 + 35 Bend 3 5 15 106.92424 -0.00081 + 36 Bend 4 7 6 102.46305 -0.00119 + 37 Bend 4 7 11 97.04924 0.00079 + 38 Bend 4 7 17 95.89241 0.00146 + 39 Bend 4 2 13 124.48272 -0.00175 + 40 Bend 4 5 10 116.33560 -0.00026 + 41 Bend 4 5 15 106.92424 -0.00081 + 42 Bend 5 3 6 90.02748 0.00137 + 43 Bend 5 3 9 122.90161 0.00090 + 44 Bend 5 4 7 90.02748 0.00137 + 45 Bend 5 4 8 122.90161 0.00090 + 46 Bend 6 3 9 108.05606 0.00035 + 47 Bend 6 7 11 120.63294 0.00005 + 48 Bend 6 7 17 119.03985 0.00007 + 49 Bend 7 4 8 108.05606 0.00035 + 50 Bend 7 6 12 120.63294 0.00005 + 51 Bend 7 6 16 119.03985 0.00007 + 52 Bend 10 5 15 109.04348 0.00031 + 53 Bend 11 7 17 113.78025 -0.00061 + 54 Bend 12 6 16 113.78025 -0.00061 + 55 Torsion 1 2 4 7 73.36653 0.00108 + 56 Torsion 1 2 4 5 -18.97605 0.00029 + 57 Torsion 1 2 4 8 -168.15644 0.00156 + 58 Torsion 1 3 6 7 67.26395 -0.00162 + 59 Torsion 1 3 6 12 -56.31862 -0.00160 + 60 Torsion 1 3 6 16 -171.23034 -0.00138 + 61 Torsion 1 3 5 4 -28.53218 0.00029 + 62 Torsion 1 3 5 10 -155.01110 -0.00055 + 63 Torsion 1 3 5 15 82.90393 -0.00015 + 64 Torsion 2 1 3 6 -73.36653 -0.00108 + 65 Torsion 2 1 3 5 18.97605 -0.00029 + 66 Torsion 2 1 3 9 168.15644 -0.00156 + 67 Torsion 2 4 7 6 -67.26395 0.00162 + 68 Torsion 2 4 7 11 56.31862 0.00160 + 69 Torsion 2 4 7 17 171.23034 0.00138 + 70 Torsion 2 4 5 3 28.53218 -0.00029 + 71 Torsion 2 4 5 10 155.01110 0.00055 + 72 Torsion 2 4 5 15 -82.90393 0.00015 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -106.07808 -0.00018 - 75 Torsion 3 6 7 17 104.06290 0.00103 + 74 Torsion 3 6 7 11 -106.07822 -0.00018 + 75 Torsion 3 6 7 17 104.06191 0.00103 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 174.44830 0.00090 - 78 Torsion 3 5 4 7 -70.25380 0.00020 - 79 Torsion 3 5 4 8 178.06206 -0.00142 - 80 Torsion 4 7 6 12 106.07808 0.00018 - 81 Torsion 4 7 6 16 -104.06290 -0.00103 - 82 Torsion 4 2 1 14 -174.44830 -0.00090 - 83 Torsion 4 5 3 6 70.25380 -0.00020 - 84 Torsion 4 5 3 9 -178.06206 0.00142 - 85 Torsion 5 3 6 7 -38.08019 0.00108 - 86 Torsion 5 3 6 12 -161.66264 0.00111 - 87 Torsion 5 3 6 16 83.42612 0.00133 - 88 Torsion 5 3 1 14 -166.52109 0.00070 - 89 Torsion 5 4 7 6 38.08019 -0.00108 - 90 Torsion 5 4 7 11 161.66264 -0.00111 - 91 Torsion 5 4 7 17 -83.42612 -0.00133 - 92 Torsion 5 4 2 13 166.52109 -0.00070 - 93 Torsion 6 3 1 14 101.13612 -0.00008 - 94 Torsion 6 3 5 10 -56.22590 -0.00104 - 95 Torsion 6 3 5 15 -178.31086 -0.00064 - 96 Torsion 6 7 4 8 162.93457 0.00051 - 97 Torsion 7 4 2 13 -101.13612 0.00008 - 98 Torsion 7 4 5 10 56.22590 0.00104 - 99 Torsion 7 4 5 15 178.31086 0.00064 - 100 Torsion 7 6 3 9 -162.93457 -0.00051 - 101 Torsion 8 4 7 11 -73.48298 0.00048 - 102 Torsion 8 4 7 17 41.42827 0.00027 - 103 Torsion 8 4 2 13 17.34094 0.00056 - 104 Torsion 8 4 5 10 -55.45824 -0.00058 - 105 Torsion 8 4 5 15 66.62672 -0.00098 - 106 Torsion 9 3 6 12 73.48298 -0.00048 - 107 Torsion 9 3 6 16 -41.42827 -0.00027 - 108 Torsion 9 3 1 14 -17.34094 -0.00056 - 109 Torsion 9 3 5 10 55.45824 0.00058 - 110 Torsion 9 3 5 15 -66.62672 0.00098 + 77 Torsion 3 1 2 13 174.44780 0.00090 + 78 Torsion 3 5 4 7 -70.25363 0.00020 + 79 Torsion 3 5 4 8 178.06349 -0.00142 + 80 Torsion 4 7 6 12 106.07822 0.00018 + 81 Torsion 4 7 6 16 -104.06191 -0.00103 + 82 Torsion 4 2 1 14 -174.44780 -0.00090 + 83 Torsion 4 5 3 6 70.25363 -0.00020 + 84 Torsion 4 5 3 9 -178.06349 0.00142 + 85 Torsion 5 3 6 7 -38.08001 0.00108 + 86 Torsion 5 3 6 12 -161.66257 0.00111 + 87 Torsion 5 3 6 16 83.42571 0.00133 + 88 Torsion 5 3 1 14 -166.52102 0.00070 + 89 Torsion 5 4 7 6 38.08001 -0.00108 + 90 Torsion 5 4 7 11 161.66257 -0.00111 + 91 Torsion 5 4 7 17 -83.42571 -0.00133 + 92 Torsion 5 4 2 13 166.52102 -0.00070 + 93 Torsion 6 3 1 14 101.13640 -0.00008 + 94 Torsion 6 3 5 10 -56.22529 -0.00104 + 95 Torsion 6 3 5 15 -178.31026 -0.00064 + 96 Torsion 6 7 4 8 162.93424 0.00051 + 97 Torsion 7 4 2 13 -101.13640 0.00008 + 98 Torsion 7 4 5 10 56.22529 0.00104 + 99 Torsion 7 4 5 15 178.31026 0.00064 + 100 Torsion 7 6 3 9 -162.93424 -0.00051 + 101 Torsion 8 4 7 11 -73.48319 0.00048 + 102 Torsion 8 4 7 17 41.42853 0.00027 + 103 Torsion 8 4 2 13 17.34063 0.00056 + 104 Torsion 8 4 5 10 -55.45759 -0.00058 + 105 Torsion 8 4 5 15 66.62738 -0.00098 + 106 Torsion 9 3 6 12 73.48319 -0.00048 + 107 Torsion 9 3 6 16 -41.42853 -0.00027 + 108 Torsion 9 3 1 14 -17.34063 -0.00056 + 109 Torsion 9 3 5 10 55.45759 0.00058 + 110 Torsion 9 3 5 15 -66.62738 0.00098 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 149.85901 -0.00121 - 113 Torsion 12 6 7 17 -149.85901 0.00121 + 112 Torsion 11 7 6 16 149.85988 -0.00121 + 113 Torsion 12 6 7 17 -149.85988 0.00121 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -2413,117 +2410,117 @@ task scf saddle # go for the TS ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39163 0.00356 2 Stretch 1 3 1.37722 -0.01590 - 3 Stretch 1 14 1.06691 -0.00249 + 3 Stretch 1 14 1.06692 -0.00249 4 Stretch 2 4 1.37722 -0.01590 - 5 Stretch 2 13 1.06691 -0.00249 + 5 Stretch 2 13 1.06692 -0.00249 6*Stretch r 3 6 2.20000 0.00000 - 7 Stretch 3 5 1.51737 -0.00253 + 7 Stretch 3 5 1.51738 -0.00252 8 Stretch 3 9 1.07195 0.00126 9*Stretch r 4 7 2.20000 0.00000 - 10 Stretch 4 5 1.51737 -0.00253 + 10 Stretch 4 5 1.51738 -0.00252 11 Stretch 4 8 1.07195 0.00126 12 Stretch 5 10 1.07392 -0.00275 13 Stretch 5 15 1.09475 0.00204 14 Stretch 6 7 1.38265 0.00131 - 15 Stretch 6 12 1.06800 -0.00248 + 15 Stretch 6 12 1.06800 -0.00249 16 Stretch 6 16 1.07224 -0.00196 - 17 Stretch 7 11 1.06800 -0.00248 + 17 Stretch 7 11 1.06800 -0.00249 18 Stretch 7 17 1.07224 -0.00196 - 19 Bend 1 2 4 109.96664 0.00193 - 20 Bend 1 2 13 125.30013 -0.00015 - 21 Bend 1 3 6 98.46925 -0.00078 - 22 Bend 1 3 5 105.16901 -0.00270 - 23 Bend 1 3 9 123.80090 0.00109 - 24 Bend 2 1 3 109.96664 0.00193 - 25 Bend 2 1 14 125.30013 -0.00015 - 26 Bend 2 4 7 98.46925 -0.00078 - 27 Bend 2 4 5 105.16901 -0.00270 - 28 Bend 2 4 8 123.80090 0.00109 - 29 Bend 3 6 7 102.46273 -0.00084 - 30 Bend 3 6 12 97.04933 0.00064 - 31 Bend 3 6 16 95.89329 0.00132 - 32 Bend 3 1 14 124.48275 -0.00169 - 33 Bend 3 5 4 100.43797 0.00161 - 34 Bend 3 5 10 116.33618 -0.00027 - 35 Bend 3 5 15 106.92381 -0.00071 - 36 Bend 4 7 6 102.46273 -0.00084 - 37 Bend 4 7 11 97.04933 0.00064 - 38 Bend 4 7 17 95.89329 0.00132 - 39 Bend 4 2 13 124.48275 -0.00169 - 40 Bend 4 5 10 116.33618 -0.00027 - 41 Bend 4 5 15 106.92381 -0.00071 - 42 Bend 5 3 6 90.02782 0.00110 - 43 Bend 5 3 9 122.90144 0.00086 - 44 Bend 5 4 7 90.02782 0.00110 - 45 Bend 5 4 8 122.90144 0.00086 - 46 Bend 6 3 9 108.05693 0.00058 - 47 Bend 6 7 11 120.63290 0.00001 - 48 Bend 6 7 17 119.04022 0.00004 - 49 Bend 7 4 8 108.05693 0.00058 - 50 Bend 7 6 12 120.63290 0.00001 - 51 Bend 7 6 16 119.04022 0.00004 - 52 Bend 10 5 15 109.04342 0.00028 - 53 Bend 11 7 17 113.77961 -0.00057 - 54 Bend 12 6 16 113.77961 -0.00057 - 55 Torsion 1 2 4 7 73.36731 0.00075 - 56 Torsion 1 2 4 5 -18.97548 0.00024 - 57 Torsion 1 2 4 8 -168.15563 0.00144 - 58 Torsion 1 3 6 7 67.26445 -0.00158 - 59 Torsion 1 3 6 12 -56.31800 -0.00156 - 60 Torsion 1 3 6 16 -171.22924 -0.00133 - 61 Torsion 1 3 5 4 -28.53118 0.00024 - 62 Torsion 1 3 5 10 -155.01089 -0.00048 - 63 Torsion 1 3 5 15 82.90415 -0.00012 - 64 Torsion 2 1 3 6 -73.36731 -0.00075 - 65 Torsion 2 1 3 5 18.97548 -0.00024 - 66 Torsion 2 1 3 9 168.15563 -0.00144 - 67 Torsion 2 4 7 6 -67.26445 0.00158 - 68 Torsion 2 4 7 11 56.31800 0.00156 - 69 Torsion 2 4 7 17 171.22924 0.00133 - 70 Torsion 2 4 5 3 28.53118 -0.00024 - 71 Torsion 2 4 5 10 155.01089 0.00048 - 72 Torsion 2 4 5 15 -82.90415 0.00012 + 19 Bend 1 2 4 109.96678 0.00192 + 20 Bend 1 2 13 125.29997 -0.00015 + 21 Bend 1 3 6 98.47016 -0.00078 + 22 Bend 1 3 5 105.16835 -0.00270 + 23 Bend 1 3 9 123.80154 0.00109 + 24 Bend 2 1 3 109.96678 0.00192 + 25 Bend 2 1 14 125.29997 -0.00015 + 26 Bend 2 4 7 98.47016 -0.00078 + 27 Bend 2 4 5 105.16835 -0.00270 + 28 Bend 2 4 8 123.80154 0.00109 + 29 Bend 3 6 7 102.46305 -0.00084 + 30 Bend 3 6 12 97.04924 0.00064 + 31 Bend 3 6 16 95.89241 0.00132 + 32 Bend 3 1 14 124.48272 -0.00169 + 33 Bend 3 5 4 100.43837 0.00162 + 34 Bend 3 5 10 116.33560 -0.00027 + 35 Bend 3 5 15 106.92424 -0.00071 + 36 Bend 4 7 6 102.46305 -0.00084 + 37 Bend 4 7 11 97.04924 0.00064 + 38 Bend 4 7 17 95.89241 0.00132 + 39 Bend 4 2 13 124.48272 -0.00169 + 40 Bend 4 5 10 116.33560 -0.00027 + 41 Bend 4 5 15 106.92424 -0.00071 + 42 Bend 5 3 6 90.02748 0.00110 + 43 Bend 5 3 9 122.90161 0.00086 + 44 Bend 5 4 7 90.02748 0.00110 + 45 Bend 5 4 8 122.90161 0.00086 + 46 Bend 6 3 9 108.05606 0.00058 + 47 Bend 6 7 11 120.63294 0.00001 + 48 Bend 6 7 17 119.03985 0.00004 + 49 Bend 7 4 8 108.05606 0.00058 + 50 Bend 7 6 12 120.63294 0.00001 + 51 Bend 7 6 16 119.03985 0.00004 + 52 Bend 10 5 15 109.04348 0.00028 + 53 Bend 11 7 17 113.78025 -0.00057 + 54 Bend 12 6 16 113.78025 -0.00057 + 55 Torsion 1 2 4 7 73.36653 0.00074 + 56 Torsion 1 2 4 5 -18.97605 0.00024 + 57 Torsion 1 2 4 8 -168.15644 0.00144 + 58 Torsion 1 3 6 7 67.26395 -0.00158 + 59 Torsion 1 3 6 12 -56.31862 -0.00156 + 60 Torsion 1 3 6 16 -171.23034 -0.00133 + 61 Torsion 1 3 5 4 -28.53218 0.00024 + 62 Torsion 1 3 5 10 -155.01110 -0.00048 + 63 Torsion 1 3 5 15 82.90393 -0.00012 + 64 Torsion 2 1 3 6 -73.36653 -0.00074 + 65 Torsion 2 1 3 5 18.97605 -0.00024 + 66 Torsion 2 1 3 9 168.15644 -0.00144 + 67 Torsion 2 4 7 6 -67.26395 0.00158 + 68 Torsion 2 4 7 11 56.31862 0.00156 + 69 Torsion 2 4 7 17 171.23034 0.00133 + 70 Torsion 2 4 5 3 28.53218 -0.00024 + 71 Torsion 2 4 5 10 155.01110 0.00048 + 72 Torsion 2 4 5 15 -82.90393 0.00012 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -106.07808 -0.00022 - 75 Torsion 3 6 7 17 104.06290 0.00107 + 74 Torsion 3 6 7 11 -106.07822 -0.00022 + 75 Torsion 3 6 7 17 104.06191 0.00107 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 174.44830 0.00077 - 78 Torsion 3 5 4 7 -70.25380 0.00038 - 79 Torsion 3 5 4 8 178.06206 -0.00131 - 80 Torsion 4 7 6 12 106.07808 0.00022 - 81 Torsion 4 7 6 16 -104.06290 -0.00107 - 82 Torsion 4 2 1 14 -174.44830 -0.00077 - 83 Torsion 4 5 3 6 70.25380 -0.00038 - 84 Torsion 4 5 3 9 -178.06206 0.00131 - 85 Torsion 5 3 6 7 -38.08019 0.00101 - 86 Torsion 5 3 6 12 -161.66264 0.00103 - 87 Torsion 5 3 6 16 83.42612 0.00126 - 88 Torsion 5 3 1 14 -166.52109 0.00063 - 89 Torsion 5 4 7 6 38.08019 -0.00101 - 90 Torsion 5 4 7 11 161.66264 -0.00103 - 91 Torsion 5 4 7 17 -83.42612 -0.00126 - 92 Torsion 5 4 2 13 166.52109 -0.00063 - 93 Torsion 6 3 1 14 101.13612 0.00012 - 94 Torsion 6 3 5 10 -56.22590 -0.00110 - 95 Torsion 6 3 5 15 -178.31086 -0.00074 - 96 Torsion 6 7 4 8 162.93457 0.00049 - 97 Torsion 7 4 2 13 -101.13612 -0.00012 - 98 Torsion 7 4 5 10 56.22590 0.00110 - 99 Torsion 7 4 5 15 178.31086 0.00074 - 100 Torsion 7 6 3 9 -162.93457 -0.00049 - 101 Torsion 8 4 7 11 -73.48298 0.00047 - 102 Torsion 8 4 7 17 41.42827 0.00023 - 103 Torsion 8 4 2 13 17.34094 0.00057 - 104 Torsion 8 4 5 10 -55.45824 -0.00059 - 105 Torsion 8 4 5 15 66.62672 -0.00096 - 106 Torsion 9 3 6 12 73.48298 -0.00047 - 107 Torsion 9 3 6 16 -41.42827 -0.00023 - 108 Torsion 9 3 1 14 -17.34094 -0.00057 - 109 Torsion 9 3 5 10 55.45824 0.00059 - 110 Torsion 9 3 5 15 -66.62672 0.00096 + 77 Torsion 3 1 2 13 174.44780 0.00077 + 78 Torsion 3 5 4 7 -70.25363 0.00038 + 79 Torsion 3 5 4 8 178.06349 -0.00131 + 80 Torsion 4 7 6 12 106.07822 0.00022 + 81 Torsion 4 7 6 16 -104.06191 -0.00107 + 82 Torsion 4 2 1 14 -174.44780 -0.00077 + 83 Torsion 4 5 3 6 70.25363 -0.00038 + 84 Torsion 4 5 3 9 -178.06349 0.00131 + 85 Torsion 5 3 6 7 -38.08001 0.00101 + 86 Torsion 5 3 6 12 -161.66257 0.00103 + 87 Torsion 5 3 6 16 83.42571 0.00126 + 88 Torsion 5 3 1 14 -166.52102 0.00062 + 89 Torsion 5 4 7 6 38.08001 -0.00101 + 90 Torsion 5 4 7 11 161.66257 -0.00103 + 91 Torsion 5 4 7 17 -83.42571 -0.00126 + 92 Torsion 5 4 2 13 166.52102 -0.00062 + 93 Torsion 6 3 1 14 101.13640 0.00012 + 94 Torsion 6 3 5 10 -56.22529 -0.00110 + 95 Torsion 6 3 5 15 -178.31026 -0.00074 + 96 Torsion 6 7 4 8 162.93424 0.00049 + 97 Torsion 7 4 2 13 -101.13640 -0.00012 + 98 Torsion 7 4 5 10 56.22529 0.00110 + 99 Torsion 7 4 5 15 178.31026 0.00074 + 100 Torsion 7 6 3 9 -162.93424 -0.00049 + 101 Torsion 8 4 7 11 -73.48319 0.00047 + 102 Torsion 8 4 7 17 41.42853 0.00023 + 103 Torsion 8 4 2 13 17.34063 0.00057 + 104 Torsion 8 4 5 10 -55.45759 -0.00059 + 105 Torsion 8 4 5 15 66.62738 -0.00096 + 106 Torsion 9 3 6 12 73.48319 -0.00047 + 107 Torsion 9 3 6 16 -41.42853 -0.00023 + 108 Torsion 9 3 1 14 -17.34063 -0.00057 + 109 Torsion 9 3 5 10 55.45759 0.00059 + 110 Torsion 9 3 5 15 -66.62738 0.00096 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 149.85901 -0.00129 - 113 Torsion 12 6 7 17 -149.85901 0.00129 + 112 Torsion 11 7 6 16 149.85988 -0.00129 + 113 Torsion 12 6 7 17 -149.85988 0.00129 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -2543,32 +2540,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 13.4s + Forming initial guess at 15.6s - Starting SCF solution at 13.4s + Starting SCF solution at 15.6s Final RHF results ------------------ - Total SCF energy = -269.269592235435 - One-electron energy = -950.882474321644 - Two-electron energy = 384.867985590492 - Nuclear repulsion energy = 296.744896495716 + Total SCF energy = -269.269592510426 + One-electron energy = -950.881981777242 + Two-electron energy = 384.867741098506 + Nuclear repulsion energy = 296.744648168311 - Time for solution = 0.8s + Time for solution = 0.9s Line search: - step= 1.00 grad=-3.1D-03 hess= 1.2D-03 energy= -269.269592 mode=downhill + step= 1.00 grad=-3.1D-03 hess= 1.2D-03 energy= -269.269593 mode=downhill new step= 1.28 predicted energy= -269.269688 -------- @@ -2583,23 +2580,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.45559573 1.31371584 0.69576694 - 2 C 6.0000 -0.45559573 1.31371584 -0.69576694 - 3 C 6.0000 0.44948783 0.36154006 1.15421517 - 4 C 6.0000 0.44948783 0.36154006 -1.15421517 - 5 C 6.0000 1.38950294 0.05723781 0.00000000 - 6 C 6.0000 -0.68908908 -1.46241404 0.68856079 - 7 C 6.0000 -0.68908908 -1.46241404 -0.68856079 - 8 H 1.0000 0.75136061 0.26318508 -2.17601245 - 9 H 1.0000 0.75136061 0.26318508 2.17601245 - 10 H 1.0000 1.85422401 -0.91558776 0.00000000 - 11 H 1.0000 -1.56216225 -1.18009918 -1.23797552 - 12 H 1.0000 -1.56216225 -1.18009918 1.23797552 - 13 H 1.0000 -1.12748760 1.87515046 -1.31059627 - 14 H 1.0000 -1.12748760 1.87515046 1.31059627 - 15 H 1.0000 2.17178327 0.81522762 0.00000000 - 16 H 1.0000 -0.01365552 -2.10379808 1.22189342 - 17 H 1.0000 -0.01365552 -2.10379808 -1.22189342 + 1 C 6.0000 -0.45559091 1.31371123 0.69576917 + 2 C 6.0000 -0.45559091 1.31371123 -0.69576917 + 3 C 6.0000 0.44948928 0.36153971 1.15421596 + 4 C 6.0000 0.44948928 0.36153971 -1.15421596 + 5 C 6.0000 1.38950616 0.05724252 0.00000000 + 6 C 6.0000 -0.68909323 -1.46241100 0.68856199 + 7 C 6.0000 -0.68909323 -1.46241100 -0.68856199 + 8 H 1.0000 0.75136331 0.26318407 -2.17601358 + 9 H 1.0000 0.75136331 0.26318407 2.17601358 + 10 H 1.0000 1.85423169 -0.91557886 0.00000000 + 11 H 1.0000 -1.56216935 -1.18010519 -1.23797504 + 12 H 1.0000 -1.56216935 -1.18010519 1.23797504 + 13 H 1.0000 -1.12748093 1.87514911 -1.31059978 + 14 H 1.0000 -1.12748093 1.87514911 1.31059978 + 15 H 1.0000 2.17177844 0.81523972 0.00000000 + 16 H 1.0000 -0.01366296 -2.10380064 1.22189251 + 17 H 1.0000 -0.01366296 -2.10380064 -1.22189251 Atomic Mass ----------- @@ -2608,13 +2605,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.6390462949 + Effective nuclear repulsion energy (a.u.) 296.6390831072 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2206662208 0.9562875471 0.0000000000 + 0.2207368853 0.9562957368 0.0000000000 Symmetry information -------------------- @@ -2643,28 +2640,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 14.8s + Forming initial guess at 17.1s - Starting SCF solution at 14.8s + Starting SCF solution at 17.1s Final RHF results ------------------ - Total SCF energy = -269.269692439222 - One-electron energy = -950.670200200717 - Two-electron energy = 384.761461466630 - Nuclear repulsion energy = 296.639046294864 + Total SCF energy = -269.269692495352 + One-electron energy = -950.670276962666 + Two-electron energy = 384.761501360153 + Nuclear repulsion energy = 296.639083107160 - Time for solution = 0.6s + Time for solution = 0.8s NWChem Gradients Module @@ -2676,28 +2673,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.860951 2.482563 1.314809 -0.001353 0.000597 -0.001873 - 2 C -0.860951 2.482563 -1.314809 -0.001353 0.000597 0.001873 - 3 C 0.849409 0.683212 2.181150 -0.000159 0.002088 -0.000749 - 4 C 0.849409 0.683212 -2.181150 -0.000159 0.002088 0.000749 - 5 C 2.625780 0.108164 0.000000 0.002084 -0.001377 0.000000 - 6 C -1.302190 -2.763562 1.301191 -0.002644 -0.003633 -0.002008 - 7 C -1.302190 -2.763562 -1.301191 -0.002644 -0.003633 0.002008 - 8 H 1.419866 0.497348 -4.112067 0.001821 0.002299 0.001014 - 9 H 1.419866 0.497348 4.112067 0.001821 0.002299 -0.001014 - 10 H 3.503975 -1.730210 0.000000 0.002677 0.000177 0.000000 - 11 H -2.952059 -2.230064 -2.339435 0.001345 -0.000198 -0.000576 - 12 H -2.952059 -2.230064 2.339435 0.001345 -0.000198 0.000576 - 13 H -2.130643 3.543521 -2.476668 -0.000203 0.000712 0.000373 - 14 H -2.130643 3.543521 2.476668 -0.000203 0.000712 -0.000373 - 15 H 4.104075 1.540557 0.000000 -0.000214 -0.001891 0.000000 - 16 H -0.025805 -3.975602 2.309044 -0.001080 -0.000319 -0.000105 - 17 H -0.025805 -3.975602 -2.309044 -0.001080 -0.000319 0.000105 + 1 C -0.860942 2.482554 1.314813 -0.001348 0.000591 -0.001871 + 2 C -0.860942 2.482554 -1.314813 -0.001348 0.000591 0.001871 + 3 C 0.849412 0.683211 2.181152 -0.000164 0.002089 -0.000751 + 4 C 0.849412 0.683211 -2.181152 -0.000164 0.002089 0.000751 + 5 C 2.625786 0.108173 0.000000 0.002083 -0.001377 0.000000 + 6 C -1.302197 -2.763556 1.301193 -0.002642 -0.003628 -0.002005 + 7 C -1.302197 -2.763556 -1.301193 -0.002642 -0.003628 0.002005 + 8 H 1.419871 0.497346 -4.112069 0.001820 0.002300 0.001014 + 9 H 1.419871 0.497346 4.112069 0.001820 0.002300 -0.001014 + 10 H 3.503990 -1.730193 0.000000 0.002674 0.000179 0.000000 + 11 H -2.952072 -2.230075 -2.339434 0.001345 -0.000200 -0.000576 + 12 H -2.952072 -2.230075 2.339434 0.001345 -0.000200 0.000576 + 13 H -2.130630 3.543518 -2.476674 -0.000202 0.000711 0.000374 + 14 H -2.130630 3.543518 2.476674 -0.000202 0.000711 -0.000374 + 15 H 4.104066 1.540580 0.000000 -0.000214 -0.001890 0.000000 + 16 H -0.025819 -3.975607 2.309042 -0.001081 -0.000320 -0.000106 + 17 H -0.025819 -3.975607 -2.309042 -0.001081 -0.000320 0.000106 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -269.26969244 -2.0D-03 0.00268 0.00056 0.03491 0.09009 16.3 +@ 4 -269.26969250 -2.0D-03 0.00268 0.00055 0.03489 0.09006 18.9 Internal coordinate gradient before constraints @@ -2715,119 +2712,119 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39153 -0.00247 - 2 Stretch 1 3 1.39140 0.00183 + 1 Stretch 1 2 1.39154 -0.00247 + 2 Stretch 1 3 1.39139 0.00183 3 Stretch 1 14 1.06989 0.00029 - 4 Stretch 2 4 1.39140 0.00183 + 4 Stretch 2 4 1.39139 0.00183 5 Stretch 2 13 1.06989 0.00029 6*Stretch r 3 6 2.20000 0.00476 - 7 Stretch 3 5 1.51936 0.00022 + 7 Stretch 3 5 1.51936 0.00021 8 Stretch 3 9 1.06999 -0.00067 9*Stretch r 4 7 2.20000 0.00476 - 10 Stretch 4 5 1.51936 0.00022 + 10 Stretch 4 5 1.51936 0.00021 11 Stretch 4 8 1.06999 -0.00067 - 12 Stretch 5 10 1.07813 0.00099 + 12 Stretch 5 10 1.07812 0.00099 13 Stretch 5 15 1.08927 -0.00147 14 Stretch 6 7 1.37712 -0.00110 15 Stretch 6 12 1.06949 -0.00085 16 Stretch 6 16 1.07333 -0.00054 17 Stretch 7 11 1.06949 -0.00085 18 Stretch 7 17 1.07333 -0.00054 - 19 Bend 1 2 4 109.23766 0.00011 - 20 Bend 1 2 13 125.07628 -0.00038 - 21 Bend 1 3 6 99.26316 -0.00020 - 22 Bend 1 3 5 106.81053 0.00059 - 23 Bend 1 3 9 124.13002 -0.00011 - 24 Bend 2 1 3 109.23766 0.00011 - 25 Bend 2 1 14 125.07628 -0.00038 - 26 Bend 2 4 7 99.26316 -0.00020 - 27 Bend 2 4 5 106.81053 0.00059 - 28 Bend 2 4 8 124.13002 -0.00011 - 29 Bend 3 6 7 102.21971 -0.00044 - 30 Bend 3 6 12 95.44570 -0.00014 - 31 Bend 3 6 16 93.70224 0.00052 - 32 Bend 3 1 14 125.32887 0.00031 - 33 Bend 3 5 4 98.87098 -0.00132 - 34 Bend 3 5 10 116.57744 0.00088 - 35 Bend 3 5 15 107.75546 0.00013 - 36 Bend 4 7 6 102.21971 -0.00044 - 37 Bend 4 7 11 95.44570 -0.00014 - 38 Bend 4 7 17 93.70224 0.00052 - 39 Bend 4 2 13 125.32887 0.00031 - 40 Bend 4 5 10 116.57744 0.00088 - 41 Bend 4 5 15 107.75546 0.00013 - 42 Bend 5 3 6 89.61913 0.00056 - 43 Bend 5 3 9 122.17451 -0.00077 - 44 Bend 5 4 7 89.61913 0.00056 - 45 Bend 5 4 8 122.17451 -0.00077 - 46 Bend 6 3 9 105.77914 0.00026 - 47 Bend 6 7 11 120.91162 0.00021 - 48 Bend 6 7 17 119.79494 0.00012 - 49 Bend 7 4 8 105.77914 0.00026 - 50 Bend 7 6 12 120.91162 0.00021 - 51 Bend 7 6 16 119.79494 0.00012 - 52 Bend 10 5 15 108.56259 -0.00074 - 53 Bend 11 7 17 114.59450 -0.00030 - 54 Bend 12 6 16 114.59450 -0.00030 - 55 Torsion 1 2 4 7 73.49747 0.00053 - 56 Torsion 1 2 4 5 -18.92334 -0.00010 - 57 Torsion 1 2 4 8 -170.18151 0.00066 - 58 Torsion 1 3 6 7 67.85812 0.00006 - 59 Torsion 1 3 6 12 -55.41655 0.00000 - 60 Torsion 1 3 6 16 -170.57503 0.00025 - 61 Torsion 1 3 5 4 -28.08930 0.00028 - 62 Torsion 1 3 5 10 -153.85044 -0.00035 - 63 Torsion 1 3 5 15 83.87700 -0.00008 - 64 Torsion 2 1 3 6 -73.49747 -0.00053 - 65 Torsion 2 1 3 5 18.92334 0.00010 - 66 Torsion 2 1 3 9 170.18151 -0.00066 - 67 Torsion 2 4 7 6 -67.85812 -0.00006 - 68 Torsion 2 4 7 11 55.41655 0.00000 - 69 Torsion 2 4 7 17 170.57503 -0.00025 - 70 Torsion 2 4 5 3 28.08930 -0.00028 - 71 Torsion 2 4 5 10 153.85044 0.00035 - 72 Torsion 2 4 5 15 -83.87700 0.00008 + 19 Bend 1 2 4 109.23768 0.00011 + 20 Bend 1 2 13 125.07631 -0.00038 + 21 Bend 1 3 6 99.26298 -0.00020 + 22 Bend 1 3 5 106.81041 0.00059 + 23 Bend 1 3 9 124.13011 -0.00011 + 24 Bend 2 1 3 109.23768 0.00011 + 25 Bend 2 1 14 125.07631 -0.00038 + 26 Bend 2 4 7 99.26298 -0.00020 + 27 Bend 2 4 5 106.81041 0.00059 + 28 Bend 2 4 8 124.13011 -0.00011 + 29 Bend 3 6 7 102.21970 -0.00044 + 30 Bend 3 6 12 95.44636 -0.00014 + 31 Bend 3 6 16 93.70246 0.00052 + 32 Bend 3 1 14 125.32885 0.00031 + 33 Bend 3 5 4 98.87101 -0.00132 + 34 Bend 3 5 10 116.57743 0.00088 + 35 Bend 3 5 15 107.75529 0.00013 + 36 Bend 4 7 6 102.21970 -0.00044 + 37 Bend 4 7 11 95.44636 -0.00014 + 38 Bend 4 7 17 93.70246 0.00052 + 39 Bend 4 2 13 125.32885 0.00031 + 40 Bend 4 5 10 116.57743 0.00088 + 41 Bend 4 5 15 107.75529 0.00013 + 42 Bend 5 3 6 89.61944 0.00056 + 43 Bend 5 3 9 122.17446 -0.00077 + 44 Bend 5 4 7 89.61944 0.00056 + 45 Bend 5 4 8 122.17446 -0.00077 + 46 Bend 6 3 9 105.77918 0.00026 + 47 Bend 6 7 11 120.91154 0.00021 + 48 Bend 6 7 17 119.79481 0.00012 + 49 Bend 7 4 8 105.77918 0.00026 + 50 Bend 7 6 12 120.91154 0.00021 + 51 Bend 7 6 16 119.79481 0.00012 + 52 Bend 10 5 15 108.56285 -0.00074 + 53 Bend 11 7 17 114.59435 -0.00030 + 54 Bend 12 6 16 114.59435 -0.00030 + 55 Torsion 1 2 4 7 73.49755 0.00053 + 56 Torsion 1 2 4 5 -18.92350 -0.00010 + 57 Torsion 1 2 4 8 -170.18148 0.00066 + 58 Torsion 1 3 6 7 67.85816 0.00006 + 59 Torsion 1 3 6 12 -55.41664 0.00000 + 60 Torsion 1 3 6 16 -170.57507 0.00025 + 61 Torsion 1 3 5 4 -28.08956 0.00028 + 62 Torsion 1 3 5 10 -153.85071 -0.00035 + 63 Torsion 1 3 5 15 83.87652 -0.00008 + 64 Torsion 2 1 3 6 -73.49755 -0.00053 + 65 Torsion 2 1 3 5 18.92350 0.00010 + 66 Torsion 2 1 3 9 170.18148 -0.00066 + 67 Torsion 2 4 7 6 -67.85816 -0.00006 + 68 Torsion 2 4 7 11 55.41664 0.00000 + 69 Torsion 2 4 7 17 170.57507 -0.00025 + 70 Torsion 2 4 5 3 28.08956 -0.00028 + 71 Torsion 2 4 5 10 153.85071 0.00035 + 72 Torsion 2 4 5 15 -83.87652 0.00008 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.05487 0.00039 - 75 Torsion 3 6 7 17 101.54493 0.00039 + 74 Torsion 3 6 7 11 -104.05563 0.00039 + 75 Torsion 3 6 7 17 101.54515 0.00039 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 173.42975 0.00040 - 78 Torsion 3 5 4 7 -71.47478 -0.00027 - 79 Torsion 3 5 4 8 -179.96193 -0.00079 - 80 Torsion 4 7 6 12 104.05487 -0.00039 - 81 Torsion 4 7 6 16 -101.54493 -0.00039 - 82 Torsion 4 2 1 14 -173.42975 -0.00040 - 83 Torsion 4 5 3 6 71.47478 0.00027 - 84 Torsion 4 5 3 9 179.96193 0.00079 - 85 Torsion 5 3 6 7 -39.11669 -0.00062 - 86 Torsion 5 3 6 12 -162.39136 -0.00068 - 87 Torsion 5 3 6 16 82.45016 -0.00044 - 88 Torsion 5 3 1 14 -167.66747 0.00044 - 89 Torsion 5 4 7 6 39.11669 0.00062 - 90 Torsion 5 4 7 11 162.39136 0.00068 - 91 Torsion 5 4 7 17 -82.45016 0.00044 - 92 Torsion 5 4 2 13 167.66747 -0.00044 - 93 Torsion 6 3 1 14 99.91172 -0.00019 - 94 Torsion 6 3 5 10 -54.28637 -0.00036 - 95 Torsion 6 3 5 15 -176.55892 -0.00009 - 96 Torsion 6 7 4 8 162.58568 0.00004 - 97 Torsion 7 4 2 13 -99.91172 0.00019 - 98 Torsion 7 4 5 10 54.28637 0.00036 - 99 Torsion 7 4 5 15 176.55892 0.00009 - 100 Torsion 7 6 3 9 -162.58568 -0.00004 - 101 Torsion 8 4 7 11 -74.13965 0.00010 - 102 Torsion 8 4 7 17 41.01883 -0.00014 - 103 Torsion 8 4 2 13 16.40930 0.00032 - 104 Torsion 8 4 5 10 -54.20078 -0.00017 - 105 Torsion 8 4 5 15 68.07177 -0.00043 - 106 Torsion 9 3 6 12 74.13965 -0.00010 - 107 Torsion 9 3 6 16 -41.01883 0.00014 - 108 Torsion 9 3 1 14 -16.40930 -0.00032 - 109 Torsion 9 3 5 10 54.20078 0.00017 - 110 Torsion 9 3 5 15 -68.07177 0.00043 + 77 Torsion 3 1 2 13 173.43002 0.00040 + 78 Torsion 3 5 4 7 -71.47442 -0.00027 + 79 Torsion 3 5 4 8 -179.96180 -0.00079 + 80 Torsion 4 7 6 12 104.05563 -0.00039 + 81 Torsion 4 7 6 16 -101.54515 -0.00039 + 82 Torsion 4 2 1 14 -173.43002 -0.00040 + 83 Torsion 4 5 3 6 71.47442 0.00027 + 84 Torsion 4 5 3 9 179.96180 0.00079 + 85 Torsion 5 3 6 7 -39.11658 -0.00062 + 86 Torsion 5 3 6 12 -162.39138 -0.00068 + 87 Torsion 5 3 6 16 82.45019 -0.00044 + 88 Torsion 5 3 1 14 -167.66704 0.00044 + 89 Torsion 5 4 7 6 39.11658 0.00062 + 90 Torsion 5 4 7 11 162.39138 0.00068 + 91 Torsion 5 4 7 17 -82.45019 0.00044 + 92 Torsion 5 4 2 13 167.66704 -0.00044 + 93 Torsion 6 3 1 14 99.91191 -0.00019 + 94 Torsion 6 3 5 10 -54.28673 -0.00036 + 95 Torsion 6 3 5 15 -176.55950 -0.00009 + 96 Torsion 6 7 4 8 162.58562 0.00004 + 97 Torsion 7 4 2 13 -99.91191 0.00019 + 98 Torsion 7 4 5 10 54.28673 0.00036 + 99 Torsion 7 4 5 15 176.55950 0.00009 + 100 Torsion 7 6 3 9 -162.58562 -0.00004 + 101 Torsion 8 4 7 11 -74.13958 0.00010 + 102 Torsion 8 4 7 17 41.01885 -0.00014 + 103 Torsion 8 4 2 13 16.40906 0.00032 + 104 Torsion 8 4 5 10 -54.20065 -0.00017 + 105 Torsion 8 4 5 15 68.07212 -0.00043 + 106 Torsion 9 3 6 12 74.13958 -0.00010 + 107 Torsion 9 3 6 16 -41.01885 0.00014 + 108 Torsion 9 3 1 14 -16.40906 -0.00032 + 109 Torsion 9 3 5 10 54.20065 0.00017 + 110 Torsion 9 3 5 15 -68.07212 0.00043 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 154.40020 0.00001 - 113 Torsion 12 6 7 17 -154.40020 -0.00001 + 112 Torsion 11 7 6 16 154.39922 0.00001 + 113 Torsion 12 6 7 17 -154.39922 -0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -2846,10 +2843,10 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39153 -0.00268 - 2 Stretch 1 3 1.39140 0.00176 + 1 Stretch 1 2 1.39154 -0.00268 + 2 Stretch 1 3 1.39139 0.00176 3 Stretch 1 14 1.06989 0.00029 - 4 Stretch 2 4 1.39140 0.00176 + 4 Stretch 2 4 1.39139 0.00176 5 Stretch 2 13 1.06989 0.00029 6*Stretch r 3 6 2.20000 0.00000 7 Stretch 3 5 1.51936 -0.00003 @@ -2857,108 +2854,108 @@ task scf saddle # go for the TS 9*Stretch r 4 7 2.20000 0.00000 10 Stretch 4 5 1.51936 -0.00003 11 Stretch 4 8 1.06999 -0.00067 - 12 Stretch 5 10 1.07813 0.00099 + 12 Stretch 5 10 1.07812 0.00099 13 Stretch 5 15 1.08927 -0.00147 14 Stretch 6 7 1.37712 -0.00057 15 Stretch 6 12 1.06949 -0.00085 16 Stretch 6 16 1.07333 -0.00054 17 Stretch 7 11 1.06949 -0.00085 18 Stretch 7 17 1.07333 -0.00054 - 19 Bend 1 2 4 109.23766 0.00003 - 20 Bend 1 2 13 125.07628 -0.00036 - 21 Bend 1 3 6 99.26316 -0.00023 - 22 Bend 1 3 5 106.81053 0.00070 - 23 Bend 1 3 9 124.13002 -0.00016 - 24 Bend 2 1 3 109.23766 0.00003 - 25 Bend 2 1 14 125.07628 -0.00036 - 26 Bend 2 4 7 99.26316 -0.00023 - 27 Bend 2 4 5 106.81053 0.00070 - 28 Bend 2 4 8 124.13002 -0.00016 - 29 Bend 3 6 7 102.21971 -0.00020 - 30 Bend 3 6 12 95.44570 -0.00024 - 31 Bend 3 6 16 93.70224 0.00042 - 32 Bend 3 1 14 125.32887 0.00035 - 33 Bend 3 5 4 98.87098 -0.00141 - 34 Bend 3 5 10 116.57744 0.00087 - 35 Bend 3 5 15 107.75546 0.00020 - 36 Bend 4 7 6 102.21971 -0.00020 - 37 Bend 4 7 11 95.44570 -0.00024 - 38 Bend 4 7 17 93.70224 0.00042 - 39 Bend 4 2 13 125.32887 0.00035 - 40 Bend 4 5 10 116.57744 0.00087 - 41 Bend 4 5 15 107.75546 0.00020 - 42 Bend 5 3 6 89.61913 0.00037 - 43 Bend 5 3 9 122.17451 -0.00080 - 44 Bend 5 4 7 89.61913 0.00037 - 45 Bend 5 4 8 122.17451 -0.00080 - 46 Bend 6 3 9 105.77914 0.00042 - 47 Bend 6 7 11 120.91162 0.00018 - 48 Bend 6 7 17 119.79494 0.00010 - 49 Bend 7 4 8 105.77914 0.00042 - 50 Bend 7 6 12 120.91162 0.00018 - 51 Bend 7 6 16 119.79494 0.00010 - 52 Bend 10 5 15 108.56259 -0.00076 - 53 Bend 11 7 17 114.59450 -0.00028 - 54 Bend 12 6 16 114.59450 -0.00028 - 55 Torsion 1 2 4 7 73.49747 0.00031 - 56 Torsion 1 2 4 5 -18.92334 -0.00013 - 57 Torsion 1 2 4 8 -170.18151 0.00057 - 58 Torsion 1 3 6 7 67.85812 0.00009 - 59 Torsion 1 3 6 12 -55.41655 0.00003 - 60 Torsion 1 3 6 16 -170.57503 0.00028 - 61 Torsion 1 3 5 4 -28.08930 0.00024 - 62 Torsion 1 3 5 10 -153.85044 -0.00030 - 63 Torsion 1 3 5 15 83.87700 -0.00006 - 64 Torsion 2 1 3 6 -73.49747 -0.00031 - 65 Torsion 2 1 3 5 18.92334 0.00013 - 66 Torsion 2 1 3 9 170.18151 -0.00057 - 67 Torsion 2 4 7 6 -67.85812 -0.00009 - 68 Torsion 2 4 7 11 55.41655 -0.00003 - 69 Torsion 2 4 7 17 170.57503 -0.00028 - 70 Torsion 2 4 5 3 28.08930 -0.00024 - 71 Torsion 2 4 5 10 153.85044 0.00030 - 72 Torsion 2 4 5 15 -83.87700 0.00006 + 19 Bend 1 2 4 109.23768 0.00003 + 20 Bend 1 2 13 125.07631 -0.00036 + 21 Bend 1 3 6 99.26298 -0.00023 + 22 Bend 1 3 5 106.81041 0.00070 + 23 Bend 1 3 9 124.13011 -0.00016 + 24 Bend 2 1 3 109.23768 0.00003 + 25 Bend 2 1 14 125.07631 -0.00036 + 26 Bend 2 4 7 99.26298 -0.00023 + 27 Bend 2 4 5 106.81041 0.00070 + 28 Bend 2 4 8 124.13011 -0.00016 + 29 Bend 3 6 7 102.21970 -0.00020 + 30 Bend 3 6 12 95.44636 -0.00024 + 31 Bend 3 6 16 93.70246 0.00042 + 32 Bend 3 1 14 125.32885 0.00035 + 33 Bend 3 5 4 98.87101 -0.00141 + 34 Bend 3 5 10 116.57743 0.00087 + 35 Bend 3 5 15 107.75529 0.00020 + 36 Bend 4 7 6 102.21970 -0.00020 + 37 Bend 4 7 11 95.44636 -0.00024 + 38 Bend 4 7 17 93.70246 0.00042 + 39 Bend 4 2 13 125.32885 0.00035 + 40 Bend 4 5 10 116.57743 0.00087 + 41 Bend 4 5 15 107.75529 0.00020 + 42 Bend 5 3 6 89.61944 0.00037 + 43 Bend 5 3 9 122.17446 -0.00080 + 44 Bend 5 4 7 89.61944 0.00037 + 45 Bend 5 4 8 122.17446 -0.00080 + 46 Bend 6 3 9 105.77918 0.00041 + 47 Bend 6 7 11 120.91154 0.00018 + 48 Bend 6 7 17 119.79481 0.00010 + 49 Bend 7 4 8 105.77918 0.00041 + 50 Bend 7 6 12 120.91154 0.00018 + 51 Bend 7 6 16 119.79481 0.00010 + 52 Bend 10 5 15 108.56285 -0.00076 + 53 Bend 11 7 17 114.59435 -0.00028 + 54 Bend 12 6 16 114.59435 -0.00028 + 55 Torsion 1 2 4 7 73.49755 0.00031 + 56 Torsion 1 2 4 5 -18.92350 -0.00013 + 57 Torsion 1 2 4 8 -170.18148 0.00057 + 58 Torsion 1 3 6 7 67.85816 0.00009 + 59 Torsion 1 3 6 12 -55.41664 0.00003 + 60 Torsion 1 3 6 16 -170.57507 0.00028 + 61 Torsion 1 3 5 4 -28.08956 0.00024 + 62 Torsion 1 3 5 10 -153.85071 -0.00030 + 63 Torsion 1 3 5 15 83.87652 -0.00006 + 64 Torsion 2 1 3 6 -73.49755 -0.00031 + 65 Torsion 2 1 3 5 18.92350 0.00013 + 66 Torsion 2 1 3 9 170.18148 -0.00057 + 67 Torsion 2 4 7 6 -67.85816 -0.00009 + 68 Torsion 2 4 7 11 55.41664 -0.00003 + 69 Torsion 2 4 7 17 170.57507 -0.00028 + 70 Torsion 2 4 5 3 28.08956 -0.00024 + 71 Torsion 2 4 5 10 153.85071 0.00030 + 72 Torsion 2 4 5 15 -83.87652 0.00006 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.05487 0.00037 - 75 Torsion 3 6 7 17 101.54493 0.00042 + 74 Torsion 3 6 7 11 -104.05563 0.00037 + 75 Torsion 3 6 7 17 101.54515 0.00042 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 173.42975 0.00031 - 78 Torsion 3 5 4 7 -71.47478 -0.00014 - 79 Torsion 3 5 4 8 -179.96193 -0.00072 - 80 Torsion 4 7 6 12 104.05487 -0.00037 - 81 Torsion 4 7 6 16 -101.54493 -0.00042 - 82 Torsion 4 2 1 14 -173.42975 -0.00031 - 83 Torsion 4 5 3 6 71.47478 0.00014 - 84 Torsion 4 5 3 9 179.96193 0.00072 - 85 Torsion 5 3 6 7 -39.11669 -0.00067 - 86 Torsion 5 3 6 12 -162.39136 -0.00073 - 87 Torsion 5 3 6 16 82.45016 -0.00048 - 88 Torsion 5 3 1 14 -167.66747 0.00039 - 89 Torsion 5 4 7 6 39.11669 0.00067 - 90 Torsion 5 4 7 11 162.39136 0.00073 - 91 Torsion 5 4 7 17 -82.45016 0.00048 - 92 Torsion 5 4 2 13 167.66747 -0.00039 - 93 Torsion 6 3 1 14 99.91172 -0.00005 - 94 Torsion 6 3 5 10 -54.28637 -0.00040 - 95 Torsion 6 3 5 15 -176.55892 -0.00016 - 96 Torsion 6 7 4 8 162.58568 0.00003 - 97 Torsion 7 4 2 13 -99.91172 0.00005 - 98 Torsion 7 4 5 10 54.28637 0.00040 - 99 Torsion 7 4 5 15 176.55892 0.00016 - 100 Torsion 7 6 3 9 -162.58568 -0.00003 - 101 Torsion 8 4 7 11 -74.13965 0.00009 - 102 Torsion 8 4 7 17 41.01883 -0.00016 - 103 Torsion 8 4 2 13 16.40930 0.00032 - 104 Torsion 8 4 5 10 -54.20078 -0.00018 - 105 Torsion 8 4 5 15 68.07177 -0.00042 - 106 Torsion 9 3 6 12 74.13965 -0.00009 - 107 Torsion 9 3 6 16 -41.01883 0.00016 - 108 Torsion 9 3 1 14 -16.40930 -0.00032 - 109 Torsion 9 3 5 10 54.20078 0.00018 - 110 Torsion 9 3 5 15 -68.07177 0.00042 + 77 Torsion 3 1 2 13 173.43002 0.00031 + 78 Torsion 3 5 4 7 -71.47442 -0.00014 + 79 Torsion 3 5 4 8 -179.96180 -0.00072 + 80 Torsion 4 7 6 12 104.05563 -0.00037 + 81 Torsion 4 7 6 16 -101.54515 -0.00042 + 82 Torsion 4 2 1 14 -173.43002 -0.00031 + 83 Torsion 4 5 3 6 71.47442 0.00014 + 84 Torsion 4 5 3 9 179.96180 0.00072 + 85 Torsion 5 3 6 7 -39.11658 -0.00067 + 86 Torsion 5 3 6 12 -162.39138 -0.00073 + 87 Torsion 5 3 6 16 82.45019 -0.00048 + 88 Torsion 5 3 1 14 -167.66704 0.00039 + 89 Torsion 5 4 7 6 39.11658 0.00067 + 90 Torsion 5 4 7 11 162.39138 0.00073 + 91 Torsion 5 4 7 17 -82.45019 0.00048 + 92 Torsion 5 4 2 13 167.66704 -0.00039 + 93 Torsion 6 3 1 14 99.91191 -0.00005 + 94 Torsion 6 3 5 10 -54.28673 -0.00040 + 95 Torsion 6 3 5 15 -176.55950 -0.00016 + 96 Torsion 6 7 4 8 162.58562 0.00003 + 97 Torsion 7 4 2 13 -99.91191 0.00005 + 98 Torsion 7 4 5 10 54.28673 0.00040 + 99 Torsion 7 4 5 15 176.55950 0.00016 + 100 Torsion 7 6 3 9 -162.58562 -0.00003 + 101 Torsion 8 4 7 11 -74.13958 0.00009 + 102 Torsion 8 4 7 17 41.01885 -0.00016 + 103 Torsion 8 4 2 13 16.40906 0.00032 + 104 Torsion 8 4 5 10 -54.20065 -0.00018 + 105 Torsion 8 4 5 15 68.07212 -0.00042 + 106 Torsion 9 3 6 12 74.13958 -0.00009 + 107 Torsion 9 3 6 16 -41.01885 0.00016 + 108 Torsion 9 3 1 14 -16.40906 -0.00032 + 109 Torsion 9 3 5 10 54.20065 0.00018 + 110 Torsion 9 3 5 15 -68.07212 0.00042 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 154.40020 -0.00005 - 113 Torsion 12 6 7 17 -154.40020 0.00005 + 112 Torsion 11 7 6 16 154.39922 -0.00005 + 113 Torsion 12 6 7 17 -154.39922 0.00005 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -2977,28 +2974,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 16.5s + Forming initial guess at 19.2s - Starting SCF solution at 16.6s + Starting SCF solution at 19.2s Final RHF results ------------------ - Total SCF energy = -269.270006086910 - One-electron energy = -951.041402437740 - Two-electron energy = 384.943929356572 - Nuclear repulsion energy = 296.827466994258 + Total SCF energy = -269.270006091488 + One-electron energy = -951.040588898341 + Two-electron energy = 384.943529036453 + Nuclear repulsion energy = 296.827053770400 - Time for solution = 0.7s + Time for solution = 0.9s Line search: @@ -3017,23 +3014,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.45137314 1.31558236 0.69933656 - 2 C 6.0000 -0.45137314 1.31558236 -0.69933656 - 3 C 6.0000 0.44814346 0.36342833 1.15934183 - 4 C 6.0000 0.44814346 0.36342833 -1.15934183 - 5 C 6.0000 1.38079760 0.05751013 0.00000000 - 6 C 6.0000 -0.68491912 -1.46205706 0.68629606 - 7 C 6.0000 -0.68491912 -1.46205706 -0.68629606 - 8 H 1.0000 0.73760866 0.24248802 -2.18306878 - 9 H 1.0000 0.73760866 0.24248802 2.18306878 - 10 H 1.0000 1.82545576 -0.92355300 0.00000000 - 11 H 1.0000 -1.55768151 -1.17024609 -1.23379732 - 12 H 1.0000 -1.55768151 -1.17024609 1.23379732 - 13 H 1.0000 -1.12959914 1.87010408 -1.31345629 - 14 H 1.0000 -1.12959914 1.87010408 1.31345629 - 15 H 1.0000 2.17550369 0.80499384 0.00000000 - 16 H 1.0000 0.00755563 -2.08305616 1.22358644 - 17 H 1.0000 0.00755563 -2.08305616 -1.22358644 + 1 C 6.0000 -0.45137914 1.31558048 0.69933887 + 2 C 6.0000 -0.45137914 1.31558048 -0.69933887 + 3 C 6.0000 0.44814721 0.36342598 1.15934157 + 4 C 6.0000 0.44814721 0.36342598 -1.15934157 + 5 C 6.0000 1.38080820 0.05751030 0.00000000 + 6 C 6.0000 -0.68492392 -1.46205439 0.68629695 + 7 C 6.0000 -0.68492392 -1.46205439 -0.68629695 + 8 H 1.0000 0.73761809 0.24247934 -2.18306805 + 9 H 1.0000 0.73761809 0.24247934 2.18306805 + 10 H 1.0000 1.82547566 -0.92355183 0.00000000 + 11 H 1.0000 -1.55768526 -1.17023950 -1.23379767 + 12 H 1.0000 -1.55768526 -1.17023950 1.23379767 + 13 H 1.0000 -1.12960774 1.87010220 -1.31346081 + 14 H 1.0000 -1.12960774 1.87010220 1.31346081 + 15 H 1.0000 2.17550705 0.80499754 0.00000000 + 16 H 1.0000 0.00754867 -2.08305313 1.22359178 + 17 H 1.0000 0.00754867 -2.08305313 -1.22359178 Atomic Mass ----------- @@ -3042,13 +3039,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.8644401845 + Effective nuclear repulsion energy (a.u.) 296.8638993767 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2716040220 1.0365618115 0.0000000000 + 0.2715709173 1.0365338102 0.0000000000 Symmetry information -------------------- @@ -3077,28 +3074,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 17.8s + Forming initial guess at 21.1s - Starting SCF solution at 17.9s + Starting SCF solution at 21.1s Final RHF results ------------------ - Total SCF energy = -269.270014385935 - One-electron energy = -951.114021050508 - Two-electron energy = 384.979566480049 - Nuclear repulsion energy = 296.864440184524 + Total SCF energy = -269.270014375542 + One-electron energy = -951.112955446773 + Two-electron energy = 384.979041694509 + Nuclear repulsion energy = 296.863899376721 - Time for solution = 0.7s + Time for solution = 0.8s NWChem Gradients Module @@ -3110,28 +3107,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.852972 2.486090 1.321554 -0.000304 0.000936 -0.000308 - 2 C -0.852972 2.486090 -1.321554 -0.000304 0.000936 0.000308 - 3 C 0.846868 0.686780 2.190838 -0.000308 -0.001398 0.002537 - 4 C 0.846868 0.686780 -2.190838 -0.000308 -0.001398 -0.002537 - 5 C 2.609329 0.108678 0.000000 -0.001951 0.001081 0.000000 - 6 C -1.294309 -2.762887 1.296912 -0.001027 -0.002253 -0.002455 - 7 C -1.294309 -2.762887 -1.296912 -0.001027 -0.002253 0.002455 - 8 H 1.393878 0.458236 -4.125402 0.001225 0.001149 -0.000136 - 9 H 1.393878 0.458236 4.125402 0.001225 0.001149 0.000136 - 10 H 3.449611 -1.745262 0.000000 0.000604 0.000174 0.000000 - 11 H -2.943591 -2.211444 -2.331539 0.000252 0.001296 -0.000468 - 12 H -2.943591 -2.211444 2.331539 0.000252 0.001296 0.000468 - 13 H -2.134633 3.533984 -2.482072 -0.000178 0.000099 -0.000003 - 14 H -2.134633 3.533984 2.482072 -0.000178 0.000099 0.000003 - 15 H 4.111106 1.521218 0.000000 0.000714 -0.000799 0.000000 - 16 H 0.014278 -3.936405 2.312243 0.000656 -0.000058 -0.000045 - 17 H 0.014278 -3.936405 -2.312243 0.000656 -0.000058 0.000045 + 1 C -0.852983 2.486087 1.321559 -0.000306 0.000937 -0.000306 + 2 C -0.852983 2.486087 -1.321559 -0.000306 0.000937 0.000306 + 3 C 0.846875 0.686776 2.190838 -0.000308 -0.001401 0.002536 + 4 C 0.846875 0.686776 -2.190838 -0.000308 -0.001401 -0.002536 + 5 C 2.609349 0.108679 0.000000 -0.001948 0.001080 0.000000 + 6 C -1.294319 -2.762882 1.296913 -0.001025 -0.002250 -0.002455 + 7 C -1.294319 -2.762882 -1.296913 -0.001025 -0.002250 0.002455 + 8 H 1.393896 0.458220 -4.125400 0.001225 0.001149 -0.000136 + 9 H 1.393896 0.458220 4.125400 0.001225 0.001149 0.000136 + 10 H 3.449649 -1.745260 0.000000 0.000604 0.000174 0.000000 + 11 H -2.943598 -2.211432 -2.331540 0.000252 0.001296 -0.000469 + 12 H -2.943598 -2.211432 2.331540 0.000252 0.001296 0.000469 + 13 H -2.134649 3.533981 -2.482081 -0.000178 0.000099 -0.000002 + 14 H -2.134649 3.533981 2.482081 -0.000178 0.000099 0.000002 + 15 H 4.111112 1.521225 0.000000 0.000713 -0.000799 0.000000 + 16 H 0.014265 -3.936400 2.312253 0.000656 -0.000058 -0.000045 + 17 H 0.014265 -3.936400 -2.312253 0.000656 -0.000058 0.000045 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -269.27001439 -3.2D-04 0.00122 0.00028 0.01814 0.05447 19.3 +@ 5 -269.27001438 -3.2D-04 0.00123 0.00028 0.01815 0.05445 22.9 ok Internal coordinate gradient before constraints @@ -3149,11 +3146,11 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39867 0.00036 - 2 Stretch 1 3 1.38828 0.00124 - 3 Stretch 1 14 1.06987 0.00017 - 4 Stretch 2 4 1.38828 0.00124 - 5 Stretch 2 13 1.06987 0.00017 + 1 Stretch 1 2 1.39868 0.00036 + 2 Stretch 1 3 1.38829 0.00124 + 3 Stretch 1 14 1.06988 0.00017 + 4 Stretch 2 4 1.38829 0.00124 + 5 Stretch 2 13 1.06988 0.00017 6*Stretch r 3 6 2.20000 0.00116 7 Stretch 3 5 1.51905 0.00038 8 Stretch 3 9 1.07072 0.00033 @@ -3167,101 +3164,101 @@ task scf saddle # go for the TS 16 Stretch 6 16 1.07417 0.00043 17 Stretch 7 11 1.07081 0.00039 18 Stretch 7 17 1.07417 0.00043 - 19 Bend 1 2 4 109.35062 -0.00008 - 20 Bend 1 2 13 125.03046 -0.00002 - 21 Bend 1 3 6 99.44748 0.00000 - 22 Bend 1 3 5 106.44234 -0.00011 - 23 Bend 1 3 9 124.71135 0.00002 - 24 Bend 2 1 3 109.35062 -0.00008 - 25 Bend 2 1 14 125.03046 -0.00002 - 26 Bend 2 4 7 99.44748 0.00000 - 27 Bend 2 4 5 106.44234 -0.00011 - 28 Bend 2 4 8 124.71135 0.00002 - 29 Bend 3 6 7 102.41675 0.00030 - 30 Bend 3 6 12 94.80192 -0.00056 - 31 Bend 3 6 16 92.30015 -0.00006 - 32 Bend 3 1 14 125.17167 0.00010 - 33 Bend 3 5 4 99.49486 0.00040 - 34 Bend 3 5 10 115.90539 -0.00011 - 35 Bend 3 5 15 108.01409 0.00002 - 36 Bend 4 7 6 102.41675 0.00030 - 37 Bend 4 7 11 94.80192 -0.00056 - 38 Bend 4 7 17 92.30015 -0.00006 - 39 Bend 4 2 13 125.17167 0.00010 - 40 Bend 4 5 10 115.90539 -0.00011 - 41 Bend 4 5 15 108.01409 0.00002 - 42 Bend 5 3 6 89.14076 -0.00033 - 43 Bend 5 3 9 122.75012 0.00000 - 44 Bend 5 4 7 89.14076 -0.00033 - 45 Bend 5 4 8 122.75012 0.00000 - 46 Bend 6 3 9 104.54241 0.00043 - 47 Bend 6 7 11 120.75035 0.00023 - 48 Bend 6 7 17 120.01264 -0.00019 - 49 Bend 7 4 8 104.54241 0.00043 - 50 Bend 7 6 12 120.75035 0.00023 - 51 Bend 7 6 16 120.01264 -0.00019 - 52 Bend 10 5 15 108.86414 -0.00018 - 53 Bend 11 7 17 115.29196 0.00008 - 54 Bend 12 6 16 115.29196 0.00008 - 55 Torsion 1 2 4 7 73.17400 -0.00031 - 56 Torsion 1 2 4 5 -18.73187 0.00006 - 57 Torsion 1 2 4 8 -171.67985 0.00027 - 58 Torsion 1 3 6 7 67.63002 0.00000 - 59 Torsion 1 3 6 12 -55.31841 -0.00013 - 60 Torsion 1 3 6 16 -170.94192 -0.00015 - 61 Torsion 1 3 5 4 -27.96437 -0.00004 - 62 Torsion 1 3 5 10 -152.97080 -0.00014 - 63 Torsion 1 3 5 15 84.62331 0.00016 - 64 Torsion 2 1 3 6 -73.17400 0.00031 - 65 Torsion 2 1 3 5 18.73187 -0.00006 - 66 Torsion 2 1 3 9 171.67985 -0.00027 - 67 Torsion 2 4 7 6 -67.63002 0.00000 - 68 Torsion 2 4 7 11 55.31841 0.00013 - 69 Torsion 2 4 7 17 170.94192 0.00015 - 70 Torsion 2 4 5 3 27.96437 0.00004 - 71 Torsion 2 4 5 10 152.97080 0.00014 - 72 Torsion 2 4 5 15 -84.62331 -0.00016 + 19 Bend 1 2 4 109.35043 -0.00008 + 20 Bend 1 2 13 125.03050 -0.00002 + 21 Bend 1 3 6 99.44704 0.00000 + 22 Bend 1 3 5 106.44269 -0.00011 + 23 Bend 1 3 9 124.71164 0.00002 + 24 Bend 2 1 3 109.35043 -0.00008 + 25 Bend 2 1 14 125.03050 -0.00002 + 26 Bend 2 4 7 99.44704 0.00000 + 27 Bend 2 4 5 106.44269 -0.00011 + 28 Bend 2 4 8 124.71164 0.00002 + 29 Bend 3 6 7 102.41672 0.00030 + 30 Bend 3 6 12 94.80195 -0.00056 + 31 Bend 3 6 16 92.29994 -0.00006 + 32 Bend 3 1 14 125.17185 0.00010 + 33 Bend 3 5 4 99.49452 0.00040 + 34 Bend 3 5 10 115.90560 -0.00011 + 35 Bend 3 5 15 108.01407 0.00002 + 36 Bend 4 7 6 102.41672 0.00030 + 37 Bend 4 7 11 94.80195 -0.00056 + 38 Bend 4 7 17 92.29994 -0.00006 + 39 Bend 4 2 13 125.17185 0.00010 + 40 Bend 4 5 10 115.90560 -0.00011 + 41 Bend 4 5 15 108.01407 0.00002 + 42 Bend 5 3 6 89.14116 -0.00033 + 43 Bend 5 3 9 122.74957 0.00000 + 44 Bend 5 4 7 89.14116 -0.00033 + 45 Bend 5 4 8 122.74957 0.00000 + 46 Bend 6 3 9 104.54230 0.00043 + 47 Bend 6 7 11 120.75031 0.00023 + 48 Bend 6 7 17 120.01289 -0.00019 + 49 Bend 7 4 8 104.54230 0.00043 + 50 Bend 7 6 12 120.75031 0.00023 + 51 Bend 7 6 16 120.01289 -0.00019 + 52 Bend 10 5 15 108.86407 -0.00018 + 53 Bend 11 7 17 115.29181 0.00008 + 54 Bend 12 6 16 115.29181 0.00008 + 55 Torsion 1 2 4 7 73.17427 -0.00031 + 56 Torsion 1 2 4 5 -18.73195 0.00006 + 57 Torsion 1 2 4 8 -171.67995 0.00027 + 58 Torsion 1 3 6 7 67.63037 0.00001 + 59 Torsion 1 3 6 12 -55.31803 -0.00013 + 60 Torsion 1 3 6 16 -170.94137 -0.00015 + 61 Torsion 1 3 5 4 -27.96443 -0.00004 + 62 Torsion 1 3 5 10 -152.97099 -0.00014 + 63 Torsion 1 3 5 15 84.62308 0.00016 + 64 Torsion 2 1 3 6 -73.17427 0.00031 + 65 Torsion 2 1 3 5 18.73195 -0.00006 + 66 Torsion 2 1 3 9 171.67995 -0.00027 + 67 Torsion 2 4 7 6 -67.63037 -0.00001 + 68 Torsion 2 4 7 11 55.31803 0.00013 + 69 Torsion 2 4 7 17 170.94137 0.00015 + 70 Torsion 2 4 5 3 27.96443 0.00004 + 71 Torsion 2 4 5 10 152.97099 0.00014 + 72 Torsion 2 4 5 15 -84.62308 -0.00016 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -103.33998 0.00039 - 75 Torsion 3 6 7 17 100.05769 0.00006 + 74 Torsion 3 6 7 11 -103.33999 0.00039 + 75 Torsion 3 6 7 17 100.05749 0.00006 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.64133 0.00000 - 78 Torsion 3 5 4 7 -71.63369 0.00014 - 79 Torsion 3 5 4 8 -178.42833 -0.00015 - 80 Torsion 4 7 6 12 103.33998 -0.00039 - 81 Torsion 4 7 6 16 -100.05769 -0.00006 - 82 Torsion 4 2 1 14 -172.64133 0.00000 - 83 Torsion 4 5 3 6 71.63369 -0.00014 - 84 Torsion 4 5 3 9 178.42833 0.00015 - 85 Torsion 5 3 6 7 -38.89768 0.00018 - 86 Torsion 5 3 6 12 -161.84611 0.00004 - 87 Torsion 5 3 6 16 82.53038 0.00002 - 88 Torsion 5 3 1 14 -168.63963 -0.00007 - 89 Torsion 5 4 7 6 38.89768 -0.00018 - 90 Torsion 5 4 7 11 161.84611 -0.00004 - 91 Torsion 5 4 7 17 -82.53038 -0.00002 - 92 Torsion 5 4 2 13 168.63963 0.00007 - 93 Torsion 6 3 1 14 99.45451 0.00030 - 94 Torsion 6 3 5 10 -53.37273 -0.00024 - 95 Torsion 6 3 5 15 -175.77863 0.00006 - 96 Torsion 6 7 4 8 162.61211 -0.00021 - 97 Torsion 7 4 2 13 -99.45451 -0.00030 - 98 Torsion 7 4 5 10 53.37273 0.00024 - 99 Torsion 7 4 5 15 175.77863 -0.00006 - 100 Torsion 7 6 3 9 -162.61211 0.00021 - 101 Torsion 8 4 7 11 -74.43945 -0.00007 - 102 Torsion 8 4 7 17 41.18406 -0.00005 - 103 Torsion 8 4 2 13 15.69164 0.00027 - 104 Torsion 8 4 5 10 -53.42191 -0.00006 - 105 Torsion 8 4 5 15 68.98398 -0.00035 - 106 Torsion 9 3 6 12 74.43945 0.00007 - 107 Torsion 9 3 6 16 -41.18406 0.00005 - 108 Torsion 9 3 1 14 -15.69164 -0.00027 - 109 Torsion 9 3 5 10 53.42191 0.00006 - 110 Torsion 9 3 5 15 -68.98398 0.00035 + 77 Torsion 3 1 2 13 172.64152 0.00000 + 78 Torsion 3 5 4 7 -71.63331 0.00014 + 79 Torsion 3 5 4 8 -178.42799 -0.00015 + 80 Torsion 4 7 6 12 103.33999 -0.00039 + 81 Torsion 4 7 6 16 -100.05749 -0.00006 + 82 Torsion 4 2 1 14 -172.64152 0.00000 + 83 Torsion 4 5 3 6 71.63331 -0.00014 + 84 Torsion 4 5 3 9 178.42799 0.00015 + 85 Torsion 5 3 6 7 -38.89773 0.00018 + 86 Torsion 5 3 6 12 -161.84614 0.00004 + 87 Torsion 5 3 6 16 82.53052 0.00002 + 88 Torsion 5 3 1 14 -168.63937 -0.00007 + 89 Torsion 5 4 7 6 38.89773 -0.00018 + 90 Torsion 5 4 7 11 161.84614 -0.00004 + 91 Torsion 5 4 7 17 -82.53052 -0.00002 + 92 Torsion 5 4 2 13 168.63937 0.00007 + 93 Torsion 6 3 1 14 99.45441 0.00030 + 94 Torsion 6 3 5 10 -53.37325 -0.00024 + 95 Torsion 6 3 5 15 -175.77917 0.00006 + 96 Torsion 6 7 4 8 162.61169 -0.00021 + 97 Torsion 7 4 2 13 -99.45441 -0.00030 + 98 Torsion 7 4 5 10 53.37325 0.00024 + 99 Torsion 7 4 5 15 175.77917 -0.00006 + 100 Torsion 7 6 3 9 -162.61169 0.00021 + 101 Torsion 8 4 7 11 -74.43990 -0.00007 + 102 Torsion 8 4 7 17 41.18344 -0.00005 + 103 Torsion 8 4 2 13 15.69137 0.00027 + 104 Torsion 8 4 5 10 -53.42143 -0.00006 + 105 Torsion 8 4 5 15 68.98450 -0.00035 + 106 Torsion 9 3 6 12 74.43990 0.00007 + 107 Torsion 9 3 6 16 -41.18344 0.00005 + 108 Torsion 9 3 1 14 -15.69137 -0.00027 + 109 Torsion 9 3 5 10 53.42143 0.00006 + 110 Torsion 9 3 5 15 -68.98450 0.00035 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.60233 0.00033 - 113 Torsion 12 6 7 17 -156.60233 -0.00033 + 112 Torsion 11 7 6 16 156.60252 0.00033 + 113 Torsion 12 6 7 17 -156.60252 -0.00033 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -3280,11 +3277,11 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39867 0.00031 - 2 Stretch 1 3 1.38828 0.00122 - 3 Stretch 1 14 1.06987 0.00017 - 4 Stretch 2 4 1.38828 0.00122 - 5 Stretch 2 13 1.06987 0.00017 + 1 Stretch 1 2 1.39868 0.00031 + 2 Stretch 1 3 1.38829 0.00123 + 3 Stretch 1 14 1.06988 0.00017 + 4 Stretch 2 4 1.38829 0.00123 + 5 Stretch 2 13 1.06988 0.00017 6*Stretch r 3 6 2.20000 0.00000 7 Stretch 3 5 1.51905 0.00032 8 Stretch 3 9 1.07072 0.00033 @@ -3298,101 +3295,101 @@ task scf saddle # go for the TS 16 Stretch 6 16 1.07417 0.00043 17 Stretch 7 11 1.07081 0.00039 18 Stretch 7 17 1.07417 0.00043 - 19 Bend 1 2 4 109.35062 -0.00010 - 20 Bend 1 2 13 125.03046 -0.00001 - 21 Bend 1 3 6 99.44748 -0.00001 - 22 Bend 1 3 5 106.44234 -0.00009 - 23 Bend 1 3 9 124.71135 0.00000 - 24 Bend 2 1 3 109.35062 -0.00010 - 25 Bend 2 1 14 125.03046 -0.00001 - 26 Bend 2 4 7 99.44748 -0.00001 - 27 Bend 2 4 5 106.44234 -0.00009 - 28 Bend 2 4 8 124.71135 0.00000 - 29 Bend 3 6 7 102.41675 0.00036 - 30 Bend 3 6 12 94.80192 -0.00058 - 31 Bend 3 6 16 92.30015 -0.00008 - 32 Bend 3 1 14 125.17167 0.00011 - 33 Bend 3 5 4 99.49486 0.00038 - 34 Bend 3 5 10 115.90539 -0.00011 - 35 Bend 3 5 15 108.01409 0.00004 - 36 Bend 4 7 6 102.41675 0.00036 - 37 Bend 4 7 11 94.80192 -0.00058 - 38 Bend 4 7 17 92.30015 -0.00008 - 39 Bend 4 2 13 125.17167 0.00011 - 40 Bend 4 5 10 115.90539 -0.00011 - 41 Bend 4 5 15 108.01409 0.00004 - 42 Bend 5 3 6 89.14076 -0.00038 - 43 Bend 5 3 9 122.75012 -0.00001 - 44 Bend 5 4 7 89.14076 -0.00038 - 45 Bend 5 4 8 122.75012 -0.00001 - 46 Bend 6 3 9 104.54241 0.00047 - 47 Bend 6 7 11 120.75035 0.00022 - 48 Bend 6 7 17 120.01264 -0.00019 - 49 Bend 7 4 8 104.54241 0.00047 - 50 Bend 7 6 12 120.75035 0.00022 - 51 Bend 7 6 16 120.01264 -0.00019 - 52 Bend 10 5 15 108.86414 -0.00019 - 53 Bend 11 7 17 115.29196 0.00008 - 54 Bend 12 6 16 115.29196 0.00008 - 55 Torsion 1 2 4 7 73.17400 -0.00036 - 56 Torsion 1 2 4 5 -18.73187 0.00006 - 57 Torsion 1 2 4 8 -171.67985 0.00025 - 58 Torsion 1 3 6 7 67.63002 0.00001 - 59 Torsion 1 3 6 12 -55.31841 -0.00012 - 60 Torsion 1 3 6 16 -170.94192 -0.00015 - 61 Torsion 1 3 5 4 -27.96437 -0.00005 - 62 Torsion 1 3 5 10 -152.97080 -0.00012 - 63 Torsion 1 3 5 15 84.62331 0.00017 - 64 Torsion 2 1 3 6 -73.17400 0.00036 - 65 Torsion 2 1 3 5 18.73187 -0.00006 - 66 Torsion 2 1 3 9 171.67985 -0.00025 - 67 Torsion 2 4 7 6 -67.63002 -0.00001 - 68 Torsion 2 4 7 11 55.31841 0.00012 - 69 Torsion 2 4 7 17 170.94192 0.00015 - 70 Torsion 2 4 5 3 27.96437 0.00005 - 71 Torsion 2 4 5 10 152.97080 0.00012 - 72 Torsion 2 4 5 15 -84.62331 -0.00017 + 19 Bend 1 2 4 109.35043 -0.00010 + 20 Bend 1 2 13 125.03050 -0.00001 + 21 Bend 1 3 6 99.44704 -0.00001 + 22 Bend 1 3 5 106.44269 -0.00009 + 23 Bend 1 3 9 124.71164 0.00000 + 24 Bend 2 1 3 109.35043 -0.00010 + 25 Bend 2 1 14 125.03050 -0.00001 + 26 Bend 2 4 7 99.44704 -0.00001 + 27 Bend 2 4 5 106.44269 -0.00009 + 28 Bend 2 4 8 124.71164 0.00000 + 29 Bend 3 6 7 102.41672 0.00036 + 30 Bend 3 6 12 94.80195 -0.00058 + 31 Bend 3 6 16 92.29994 -0.00008 + 32 Bend 3 1 14 125.17185 0.00011 + 33 Bend 3 5 4 99.49452 0.00038 + 34 Bend 3 5 10 115.90560 -0.00011 + 35 Bend 3 5 15 108.01407 0.00004 + 36 Bend 4 7 6 102.41672 0.00036 + 37 Bend 4 7 11 94.80195 -0.00058 + 38 Bend 4 7 17 92.29994 -0.00008 + 39 Bend 4 2 13 125.17185 0.00011 + 40 Bend 4 5 10 115.90560 -0.00011 + 41 Bend 4 5 15 108.01407 0.00004 + 42 Bend 5 3 6 89.14116 -0.00038 + 43 Bend 5 3 9 122.74957 -0.00001 + 44 Bend 5 4 7 89.14116 -0.00038 + 45 Bend 5 4 8 122.74957 -0.00001 + 46 Bend 6 3 9 104.54230 0.00047 + 47 Bend 6 7 11 120.75031 0.00022 + 48 Bend 6 7 17 120.01289 -0.00019 + 49 Bend 7 4 8 104.54230 0.00047 + 50 Bend 7 6 12 120.75031 0.00022 + 51 Bend 7 6 16 120.01289 -0.00019 + 52 Bend 10 5 15 108.86407 -0.00019 + 53 Bend 11 7 17 115.29181 0.00008 + 54 Bend 12 6 16 115.29181 0.00008 + 55 Torsion 1 2 4 7 73.17427 -0.00036 + 56 Torsion 1 2 4 5 -18.73195 0.00006 + 57 Torsion 1 2 4 8 -171.67995 0.00025 + 58 Torsion 1 3 6 7 67.63037 0.00001 + 59 Torsion 1 3 6 12 -55.31803 -0.00012 + 60 Torsion 1 3 6 16 -170.94137 -0.00014 + 61 Torsion 1 3 5 4 -27.96443 -0.00005 + 62 Torsion 1 3 5 10 -152.97099 -0.00012 + 63 Torsion 1 3 5 15 84.62308 0.00017 + 64 Torsion 2 1 3 6 -73.17427 0.00036 + 65 Torsion 2 1 3 5 18.73195 -0.00006 + 66 Torsion 2 1 3 9 171.67995 -0.00025 + 67 Torsion 2 4 7 6 -67.63037 -0.00001 + 68 Torsion 2 4 7 11 55.31803 0.00012 + 69 Torsion 2 4 7 17 170.94137 0.00014 + 70 Torsion 2 4 5 3 27.96443 0.00005 + 71 Torsion 2 4 5 10 152.97099 0.00012 + 72 Torsion 2 4 5 15 -84.62308 -0.00017 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -103.33998 0.00039 - 75 Torsion 3 6 7 17 100.05769 0.00007 + 74 Torsion 3 6 7 11 -103.33999 0.00039 + 75 Torsion 3 6 7 17 100.05749 0.00007 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.64133 -0.00002 - 78 Torsion 3 5 4 7 -71.63369 0.00018 - 79 Torsion 3 5 4 8 -178.42833 -0.00013 - 80 Torsion 4 7 6 12 103.33998 -0.00039 - 81 Torsion 4 7 6 16 -100.05769 -0.00007 - 82 Torsion 4 2 1 14 -172.64133 0.00002 - 83 Torsion 4 5 3 6 71.63369 -0.00018 - 84 Torsion 4 5 3 9 178.42833 0.00013 - 85 Torsion 5 3 6 7 -38.89768 0.00016 - 86 Torsion 5 3 6 12 -161.84611 0.00003 - 87 Torsion 5 3 6 16 82.53038 0.00001 - 88 Torsion 5 3 1 14 -168.63963 -0.00008 - 89 Torsion 5 4 7 6 38.89768 -0.00016 - 90 Torsion 5 4 7 11 161.84611 -0.00003 - 91 Torsion 5 4 7 17 -82.53038 -0.00001 - 92 Torsion 5 4 2 13 168.63963 0.00008 - 93 Torsion 6 3 1 14 99.45451 0.00033 - 94 Torsion 6 3 5 10 -53.37273 -0.00025 - 95 Torsion 6 3 5 15 -175.77863 0.00004 - 96 Torsion 6 7 4 8 162.61211 -0.00021 - 97 Torsion 7 4 2 13 -99.45451 -0.00033 - 98 Torsion 7 4 5 10 53.37273 0.00025 - 99 Torsion 7 4 5 15 175.77863 -0.00004 - 100 Torsion 7 6 3 9 -162.61211 0.00021 - 101 Torsion 8 4 7 11 -74.43945 -0.00008 - 102 Torsion 8 4 7 17 41.18406 -0.00005 - 103 Torsion 8 4 2 13 15.69164 0.00028 - 104 Torsion 8 4 5 10 -53.42191 -0.00006 - 105 Torsion 8 4 5 15 68.98398 -0.00035 - 106 Torsion 9 3 6 12 74.43945 0.00008 - 107 Torsion 9 3 6 16 -41.18406 0.00005 - 108 Torsion 9 3 1 14 -15.69164 -0.00028 - 109 Torsion 9 3 5 10 53.42191 0.00006 - 110 Torsion 9 3 5 15 -68.98398 0.00035 + 77 Torsion 3 1 2 13 172.64152 -0.00002 + 78 Torsion 3 5 4 7 -71.63331 0.00018 + 79 Torsion 3 5 4 8 -178.42799 -0.00013 + 80 Torsion 4 7 6 12 103.33999 -0.00039 + 81 Torsion 4 7 6 16 -100.05749 -0.00007 + 82 Torsion 4 2 1 14 -172.64152 0.00002 + 83 Torsion 4 5 3 6 71.63331 -0.00018 + 84 Torsion 4 5 3 9 178.42799 0.00013 + 85 Torsion 5 3 6 7 -38.89773 0.00016 + 86 Torsion 5 3 6 12 -161.84614 0.00003 + 87 Torsion 5 3 6 16 82.53052 0.00001 + 88 Torsion 5 3 1 14 -168.63937 -0.00008 + 89 Torsion 5 4 7 6 38.89773 -0.00016 + 90 Torsion 5 4 7 11 161.84614 -0.00003 + 91 Torsion 5 4 7 17 -82.53052 -0.00001 + 92 Torsion 5 4 2 13 168.63937 0.00008 + 93 Torsion 6 3 1 14 99.45441 0.00033 + 94 Torsion 6 3 5 10 -53.37325 -0.00025 + 95 Torsion 6 3 5 15 -175.77917 0.00004 + 96 Torsion 6 7 4 8 162.61169 -0.00021 + 97 Torsion 7 4 2 13 -99.45441 -0.00033 + 98 Torsion 7 4 5 10 53.37325 0.00025 + 99 Torsion 7 4 5 15 175.77917 -0.00004 + 100 Torsion 7 6 3 9 -162.61169 0.00021 + 101 Torsion 8 4 7 11 -74.43990 -0.00008 + 102 Torsion 8 4 7 17 41.18344 -0.00005 + 103 Torsion 8 4 2 13 15.69137 0.00028 + 104 Torsion 8 4 5 10 -53.42143 -0.00006 + 105 Torsion 8 4 5 15 68.98450 -0.00035 + 106 Torsion 9 3 6 12 74.43990 0.00008 + 107 Torsion 9 3 6 16 -41.18344 0.00005 + 108 Torsion 9 3 1 14 -15.69137 -0.00028 + 109 Torsion 9 3 5 10 53.42143 0.00006 + 110 Torsion 9 3 5 15 -68.98450 0.00035 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.60233 0.00032 - 113 Torsion 12 6 7 17 -156.60233 -0.00032 + 112 Torsion 11 7 6 16 156.60252 0.00032 + 113 Torsion 12 6 7 17 -156.60252 -0.00032 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -3411,28 +3408,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 19.6s + Forming initial guess at 23.1s - Starting SCF solution at 19.6s + Starting SCF solution at 23.2s Final RHF results ------------------ - Total SCF energy = -269.270099556129 - One-electron energy = -951.345068952266 - Two-electron energy = 385.093336093288 - Nuclear repulsion energy = 296.981633302849 + Total SCF energy = -269.270099552414 + One-electron energy = -951.344137026748 + Two-electron energy = 385.092878050623 + Nuclear repulsion energy = 296.981159423711 - Time for solution = 0.7s + Time for solution = 0.8s Line search: @@ -3451,23 +3448,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.44793929 1.31597714 0.69897491 - 2 C 6.0000 -0.44793929 1.31597714 -0.69897491 - 3 C 6.0000 0.45009355 0.36609466 1.15549754 - 4 C 6.0000 0.45009355 0.36609466 -1.15549754 - 5 C 6.0000 1.38482775 0.05895625 0.00000000 - 6 C 6.0000 -0.68412639 -1.46008422 0.68793382 - 7 C 6.0000 -0.68412639 -1.46008422 -0.68793382 - 8 H 1.0000 0.72901916 0.23771235 -2.18064845 - 9 H 1.0000 0.72901916 0.23771235 2.18064845 - 10 H 1.0000 1.82243867 -0.92475605 0.00000000 - 11 H 1.0000 -1.56204023 -1.17454933 -1.22962342 - 12 H 1.0000 -1.56204023 -1.17454933 1.22962342 - 13 H 1.0000 -1.12774718 1.86627426 -1.31452779 - 14 H 1.0000 -1.12774718 1.86627426 1.31452779 - 15 H 1.0000 2.17975840 0.80672622 0.00000000 - 16 H 1.0000 0.00984133 -2.07616911 1.22747116 - 17 H 1.0000 0.00984133 -2.07616911 -1.22747116 + 1 C 6.0000 -0.44793951 1.31597202 0.69897601 + 2 C 6.0000 -0.44793951 1.31597202 -0.69897601 + 3 C 6.0000 0.45010064 0.36609534 1.15549358 + 4 C 6.0000 0.45010064 0.36609534 -1.15549358 + 5 C 6.0000 1.38484276 0.05895902 0.00000000 + 6 C 6.0000 -0.68413066 -1.46007810 0.68793620 + 7 C 6.0000 -0.68413066 -1.46007810 -0.68793620 + 8 H 1.0000 0.72901719 0.23769855 -2.18064685 + 9 H 1.0000 0.72901719 0.23769855 2.18064685 + 10 H 1.0000 1.82245889 -0.92475420 0.00000000 + 11 H 1.0000 -1.56204989 -1.17454252 -1.22961453 + 12 H 1.0000 -1.56204989 -1.17454252 1.22961453 + 13 H 1.0000 -1.12775351 1.86626162 -1.31453397 + 14 H 1.0000 -1.12775351 1.86626162 1.31453397 + 15 H 1.0000 2.17976574 0.80673455 0.00000000 + 16 H 1.0000 0.00983540 -2.07615761 1.22748031 + 17 H 1.0000 0.00983540 -2.07615761 -1.22748031 Atomic Mass ----------- @@ -3476,13 +3473,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 297.0491859428 + Effective nuclear repulsion energy (a.u.) 297.0490615042 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.4264056102 1.1453536455 0.0000000000 + 0.4265966673 1.1454112972 0.0000000000 Symmetry information -------------------- @@ -3511,28 +3508,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 20.8s + Forming initial guess at 24.6s - Starting SCF solution at 20.8s + Starting SCF solution at 24.6s Final RHF results ------------------ - Total SCF energy = -269.270112469056 - One-electron energy = -951.478177645523 - Two-electron energy = 385.158879233657 - Nuclear repulsion energy = 297.049185942810 + Total SCF energy = -269.270112496908 + One-electron energy = -951.477935219541 + Two-electron energy = 385.158761218480 + Nuclear repulsion energy = 297.049061504153 - Time for solution = 0.6s + Time for solution = 0.7s NWChem Gradients Module @@ -3544,28 +3541,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.846483 2.486836 1.320871 0.001313 -0.000672 -0.000304 - 2 C -0.846483 2.486836 -1.320871 0.001313 -0.000672 0.000304 - 3 C 0.850553 0.691819 2.183574 -0.001012 0.000464 -0.001177 - 4 C 0.850553 0.691819 -2.183574 -0.001012 0.000464 0.001177 - 5 C 2.616945 0.111411 0.000000 -0.000911 0.001069 0.000000 - 6 C -1.292811 -2.759159 1.300006 -0.001002 -0.002098 0.001985 - 7 C -1.292811 -2.759159 -1.300006 -0.001002 -0.002098 -0.001985 - 8 H 1.377646 0.449211 -4.120828 0.000325 0.000825 0.000148 - 9 H 1.377646 0.449211 4.120828 0.000325 0.000825 -0.000148 - 10 H 3.443910 -1.747536 0.000000 -0.000126 0.000080 0.000000 - 11 H -2.951828 -2.219576 -2.323651 0.000214 0.000806 0.000182 - 12 H -2.951828 -2.219576 2.323651 0.000214 0.000806 -0.000182 - 13 H -2.131133 3.526747 -2.484097 -0.000042 -0.000161 0.000048 - 14 H -2.131133 3.526747 2.484097 -0.000042 -0.000161 -0.000048 - 15 H 4.119146 1.524492 0.000000 0.000723 -0.000134 0.000000 - 16 H 0.018597 -3.923391 2.319584 0.000362 0.000329 -0.000121 - 17 H 0.018597 -3.923391 -2.319584 0.000362 0.000329 0.000121 + 1 C -0.846483 2.486827 1.320873 0.001315 -0.000674 -0.000304 + 2 C -0.846483 2.486827 -1.320873 0.001315 -0.000674 0.000304 + 3 C 0.850567 0.691820 2.183566 -0.001014 0.000464 -0.001183 + 4 C 0.850567 0.691820 -2.183566 -0.001014 0.000464 0.001183 + 5 C 2.616973 0.111416 0.000000 -0.000908 0.001069 0.000000 + 6 C -1.292819 -2.759148 1.300011 -0.001001 -0.002094 0.001991 + 7 C -1.292819 -2.759148 -1.300011 -0.001001 -0.002094 -0.001991 + 8 H 1.377643 0.449185 -4.120825 0.000324 0.000824 0.000148 + 9 H 1.377643 0.449185 4.120825 0.000324 0.000824 -0.000148 + 10 H 3.443948 -1.747532 0.000000 -0.000126 0.000079 0.000000 + 11 H -2.951846 -2.219564 -2.323635 0.000214 0.000805 0.000183 + 12 H -2.951846 -2.219564 2.323635 0.000214 0.000805 -0.000183 + 13 H -2.131145 3.526723 -2.484109 -0.000043 -0.000161 0.000048 + 14 H -2.131145 3.526723 2.484109 -0.000043 -0.000161 -0.000048 + 15 H 4.119160 1.524507 0.000000 0.000723 -0.000133 0.000000 + 16 H 0.018586 -3.923369 2.319601 0.000361 0.000330 -0.000121 + 17 H 0.018586 -3.923369 -2.319601 0.000361 0.000330 0.000121 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -269.27011247 -9.8D-05 0.00144 0.00028 0.00664 0.01625 22.3 +@ 6 -269.27011250 -9.8D-05 0.00145 0.00028 0.00664 0.01627 26.2 ok Internal coordinate gradient before constraints @@ -3601,101 +3598,101 @@ task scf saddle # go for the TS 16 Stretch 6 16 1.07343 -0.00002 17 Stretch 7 11 1.07037 -0.00005 18 Stretch 7 17 1.07343 -0.00002 - 19 Bend 1 2 4 109.25126 0.00021 - 20 Bend 1 2 13 125.13758 -0.00007 - 21 Bend 1 3 6 99.49763 0.00009 - 22 Bend 1 3 5 106.69467 -0.00019 - 23 Bend 1 3 9 124.55492 0.00005 - 24 Bend 2 1 3 109.25126 0.00021 - 25 Bend 2 1 14 125.13758 -0.00007 - 26 Bend 2 4 7 99.49763 0.00009 - 27 Bend 2 4 5 106.69467 -0.00019 - 28 Bend 2 4 8 124.55492 0.00005 - 29 Bend 3 6 7 102.27060 -0.00049 - 30 Bend 3 6 12 95.38602 0.00001 - 31 Bend 3 6 16 92.07973 0.00015 - 32 Bend 3 1 14 125.13243 -0.00012 - 33 Bend 3 5 4 99.17148 -0.00007 - 34 Bend 3 5 10 115.80102 0.00009 - 35 Bend 3 5 15 108.05658 -0.00001 - 36 Bend 4 7 6 102.27060 -0.00049 - 37 Bend 4 7 11 95.38602 0.00001 - 38 Bend 4 7 17 92.07973 0.00015 - 39 Bend 4 2 13 125.13243 -0.00012 - 40 Bend 4 5 10 115.80102 0.00009 - 41 Bend 4 5 15 108.05658 -0.00001 - 42 Bend 5 3 6 89.29701 0.00046 - 43 Bend 5 3 9 122.99404 0.00000 - 44 Bend 5 4 7 89.29701 0.00046 - 45 Bend 5 4 8 122.99404 0.00000 - 46 Bend 6 3 9 103.79128 -0.00022 - 47 Bend 6 7 11 120.40289 0.00000 - 48 Bend 6 7 17 120.17410 0.00008 - 49 Bend 7 4 8 103.79128 -0.00022 - 50 Bend 7 6 12 120.40289 0.00000 - 51 Bend 7 6 16 120.17410 0.00008 - 52 Bend 10 5 15 109.26680 -0.00009 - 53 Bend 11 7 17 115.40351 0.00007 - 54 Bend 12 6 16 115.40351 0.00007 - 55 Torsion 1 2 4 7 73.34108 0.00044 - 56 Torsion 1 2 4 5 -18.79015 -0.00004 - 57 Torsion 1 2 4 8 -172.53630 0.00026 - 58 Torsion 1 3 6 7 67.75940 -0.00012 - 59 Torsion 1 3 6 12 -54.97270 0.00000 - 60 Torsion 1 3 6 16 -170.73260 -0.00008 - 61 Torsion 1 3 5 4 -27.97285 -0.00001 - 62 Torsion 1 3 5 10 -152.56665 -0.00012 - 63 Torsion 1 3 5 15 84.53869 -0.00005 - 64 Torsion 2 1 3 6 -73.34108 -0.00044 - 65 Torsion 2 1 3 5 18.79015 0.00004 - 66 Torsion 2 1 3 9 172.53630 -0.00026 - 67 Torsion 2 4 7 6 -67.75940 0.00012 - 68 Torsion 2 4 7 11 54.97270 0.00000 - 69 Torsion 2 4 7 17 170.73260 0.00008 - 70 Torsion 2 4 5 3 27.97285 0.00001 - 71 Torsion 2 4 5 10 152.56665 0.00012 - 72 Torsion 2 4 5 15 -84.53869 0.00005 + 19 Bend 1 2 4 109.25105 0.00021 + 20 Bend 1 2 13 125.13780 -0.00007 + 21 Bend 1 3 6 99.49708 0.00009 + 22 Bend 1 3 5 106.69517 -0.00019 + 23 Bend 1 3 9 124.55502 0.00005 + 24 Bend 2 1 3 109.25105 0.00021 + 25 Bend 2 1 14 125.13780 -0.00007 + 26 Bend 2 4 7 99.49708 0.00009 + 27 Bend 2 4 5 106.69517 -0.00019 + 28 Bend 2 4 8 124.55502 0.00005 + 29 Bend 3 6 7 102.27043 -0.00049 + 30 Bend 3 6 12 95.38663 0.00001 + 31 Bend 3 6 16 92.07928 0.00015 + 32 Bend 3 1 14 125.13239 -0.00012 + 33 Bend 3 5 4 99.17089 -0.00007 + 34 Bend 3 5 10 115.80117 0.00009 + 35 Bend 3 5 15 108.05656 -0.00001 + 36 Bend 4 7 6 102.27043 -0.00049 + 37 Bend 4 7 11 95.38663 0.00001 + 38 Bend 4 7 17 92.07928 0.00015 + 39 Bend 4 2 13 125.13239 -0.00012 + 40 Bend 4 5 10 115.80117 0.00009 + 41 Bend 4 5 15 108.05656 -0.00001 + 42 Bend 5 3 6 89.29760 0.00046 + 43 Bend 5 3 9 122.99398 0.00000 + 44 Bend 5 4 7 89.29760 0.00046 + 45 Bend 5 4 8 122.99398 0.00000 + 46 Bend 6 3 9 103.79030 -0.00022 + 47 Bend 6 7 11 120.40223 0.00000 + 48 Bend 6 7 17 120.17454 0.00008 + 49 Bend 7 4 8 103.79030 -0.00022 + 50 Bend 7 6 12 120.40223 0.00000 + 51 Bend 7 6 16 120.17454 0.00008 + 52 Bend 10 5 15 109.26705 -0.00009 + 53 Bend 11 7 17 115.40376 0.00007 + 54 Bend 12 6 16 115.40376 0.00007 + 55 Torsion 1 2 4 7 73.34155 0.00044 + 56 Torsion 1 2 4 5 -18.79023 -0.00004 + 57 Torsion 1 2 4 8 -172.53752 0.00026 + 58 Torsion 1 3 6 7 67.75984 -0.00012 + 59 Torsion 1 3 6 12 -54.97173 0.00000 + 60 Torsion 1 3 6 16 -170.73186 -0.00008 + 61 Torsion 1 3 5 4 -27.97283 0.00000 + 62 Torsion 1 3 5 10 -152.56648 -0.00012 + 63 Torsion 1 3 5 15 84.53844 -0.00005 + 64 Torsion 2 1 3 6 -73.34155 -0.00044 + 65 Torsion 2 1 3 5 18.79023 0.00004 + 66 Torsion 2 1 3 9 172.53752 -0.00026 + 67 Torsion 2 4 7 6 -67.75984 0.00012 + 68 Torsion 2 4 7 11 54.97173 0.00000 + 69 Torsion 2 4 7 17 170.73186 0.00008 + 70 Torsion 2 4 5 3 27.97283 0.00000 + 71 Torsion 2 4 5 10 152.56648 0.00012 + 72 Torsion 2 4 5 15 -84.53844 0.00005 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -103.82724 0.00031 - 75 Torsion 3 6 7 17 99.75379 -0.00011 + 74 Torsion 3 6 7 11 -103.82764 0.00031 + 75 Torsion 3 6 7 17 99.75328 -0.00011 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.38259 0.00013 - 78 Torsion 3 5 4 7 -71.73364 -0.00022 - 79 Torsion 3 5 4 8 -177.77183 -0.00027 - 80 Torsion 4 7 6 12 103.82724 -0.00031 - 81 Torsion 4 7 6 16 -99.75379 0.00011 - 82 Torsion 4 2 1 14 -172.38259 -0.00013 - 83 Torsion 4 5 3 6 71.73364 0.00022 - 84 Torsion 4 5 3 9 177.77183 0.00027 - 85 Torsion 5 3 6 7 -39.05264 -0.00001 - 86 Torsion 5 3 6 12 -161.78475 0.00011 - 87 Torsion 5 3 6 16 82.45536 0.00003 - 88 Torsion 5 3 1 14 -168.82678 0.00018 - 89 Torsion 5 4 7 6 39.05264 0.00001 - 90 Torsion 5 4 7 11 161.78475 -0.00011 - 91 Torsion 5 4 7 17 -82.45536 -0.00003 - 92 Torsion 5 4 2 13 168.82678 -0.00018 - 93 Torsion 6 3 1 14 99.04199 -0.00031 - 94 Torsion 6 3 5 10 -52.86016 0.00011 - 95 Torsion 6 3 5 15 -175.75482 0.00018 - 96 Torsion 6 7 4 8 162.95279 0.00011 - 97 Torsion 7 4 2 13 -99.04199 0.00031 - 98 Torsion 7 4 5 10 52.86016 -0.00011 - 99 Torsion 7 4 5 15 175.75482 -0.00018 - 100 Torsion 7 6 3 9 -162.95279 -0.00011 - 101 Torsion 8 4 7 11 -74.31510 -0.00001 - 102 Torsion 8 4 7 17 41.44479 0.00007 - 103 Torsion 8 4 2 13 15.08063 0.00012 - 104 Torsion 8 4 5 10 -53.17804 -0.00016 - 105 Torsion 8 4 5 15 69.71662 -0.00022 - 106 Torsion 9 3 6 12 74.31510 0.00001 - 107 Torsion 9 3 6 16 -41.44479 -0.00007 - 108 Torsion 9 3 1 14 -15.08063 -0.00012 - 109 Torsion 9 3 5 10 53.17804 0.00016 - 110 Torsion 9 3 5 15 -69.71662 0.00022 + 77 Torsion 3 1 2 13 172.38236 0.00013 + 78 Torsion 3 5 4 7 -71.73329 -0.00022 + 79 Torsion 3 5 4 8 -177.77069 -0.00027 + 80 Torsion 4 7 6 12 103.82764 -0.00031 + 81 Torsion 4 7 6 16 -99.75328 0.00011 + 82 Torsion 4 2 1 14 -172.38236 -0.00013 + 83 Torsion 4 5 3 6 71.73329 0.00022 + 84 Torsion 4 5 3 9 177.77069 0.00027 + 85 Torsion 5 3 6 7 -39.05280 -0.00001 + 86 Torsion 5 3 6 12 -161.78436 0.00011 + 87 Torsion 5 3 6 16 82.45550 0.00003 + 88 Torsion 5 3 1 14 -168.82690 0.00018 + 89 Torsion 5 4 7 6 39.05280 0.00001 + 90 Torsion 5 4 7 11 161.78436 -0.00011 + 91 Torsion 5 4 7 17 -82.45550 -0.00003 + 92 Torsion 5 4 2 13 168.82690 -0.00018 + 93 Torsion 6 3 1 14 99.04132 -0.00031 + 94 Torsion 6 3 5 10 -52.86036 0.00011 + 95 Torsion 6 3 5 15 -175.75545 0.00018 + 96 Torsion 6 7 4 8 162.95291 0.00011 + 97 Torsion 7 4 2 13 -99.04132 0.00031 + 98 Torsion 7 4 5 10 52.86036 -0.00011 + 99 Torsion 7 4 5 15 175.75545 -0.00018 + 100 Torsion 7 6 3 9 -162.95291 -0.00011 + 101 Torsion 8 4 7 11 -74.31553 -0.00001 + 102 Torsion 8 4 7 17 41.44461 0.00007 + 103 Torsion 8 4 2 13 15.07961 0.00012 + 104 Torsion 8 4 5 10 -53.17703 -0.00016 + 105 Torsion 8 4 5 15 69.71805 -0.00022 + 106 Torsion 9 3 6 12 74.31553 0.00001 + 107 Torsion 9 3 6 16 -41.44461 -0.00007 + 108 Torsion 9 3 1 14 -15.07961 -0.00012 + 109 Torsion 9 3 5 10 53.17703 0.00016 + 110 Torsion 9 3 5 15 -69.71805 0.00022 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.41897 0.00041 - 113 Torsion 12 6 7 17 -156.41897 -0.00041 + 112 Torsion 11 7 6 16 156.41908 0.00041 + 113 Torsion 12 6 7 17 -156.41908 -0.00041 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -3715,9 +3712,9 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39795 -0.00050 - 2 Stretch 1 3 1.38461 -0.00144 + 2 Stretch 1 3 1.38461 -0.00145 3 Stretch 1 14 1.06952 -0.00008 - 4 Stretch 2 4 1.38461 -0.00144 + 4 Stretch 2 4 1.38461 -0.00145 5 Stretch 2 13 1.06952 -0.00008 6*Stretch r 3 6 2.20000 0.00000 7 Stretch 3 5 1.51764 -0.00056 @@ -3732,101 +3729,101 @@ task scf saddle # go for the TS 16 Stretch 6 16 1.07343 -0.00002 17 Stretch 7 11 1.07037 -0.00005 18 Stretch 7 17 1.07343 -0.00002 - 19 Bend 1 2 4 109.25126 0.00019 - 20 Bend 1 2 13 125.13758 -0.00007 - 21 Bend 1 3 6 99.49763 0.00009 - 22 Bend 1 3 5 106.69467 -0.00017 - 23 Bend 1 3 9 124.55492 0.00004 - 24 Bend 2 1 3 109.25126 0.00019 - 25 Bend 2 1 14 125.13758 -0.00007 - 26 Bend 2 4 7 99.49763 0.00009 - 27 Bend 2 4 5 106.69467 -0.00017 - 28 Bend 2 4 8 124.55492 0.00004 - 29 Bend 3 6 7 102.27060 -0.00045 - 30 Bend 3 6 12 95.38602 0.00000 - 31 Bend 3 6 16 92.07973 0.00013 - 32 Bend 3 1 14 125.13243 -0.00011 - 33 Bend 3 5 4 99.17148 -0.00008 - 34 Bend 3 5 10 115.80102 0.00009 - 35 Bend 3 5 15 108.05658 0.00000 - 36 Bend 4 7 6 102.27060 -0.00045 - 37 Bend 4 7 11 95.38602 0.00000 - 38 Bend 4 7 17 92.07973 0.00013 - 39 Bend 4 2 13 125.13243 -0.00011 - 40 Bend 4 5 10 115.80102 0.00009 - 41 Bend 4 5 15 108.05658 0.00000 - 42 Bend 5 3 6 89.29701 0.00043 - 43 Bend 5 3 9 122.99404 0.00000 - 44 Bend 5 4 7 89.29701 0.00043 - 45 Bend 5 4 8 122.99404 0.00000 - 46 Bend 6 3 9 103.79128 -0.00019 - 47 Bend 6 7 11 120.40289 -0.00001 - 48 Bend 6 7 17 120.17410 0.00008 - 49 Bend 7 4 8 103.79128 -0.00019 - 50 Bend 7 6 12 120.40289 -0.00001 - 51 Bend 7 6 16 120.17410 0.00008 - 52 Bend 10 5 15 109.26680 -0.00009 - 53 Bend 11 7 17 115.40351 0.00007 - 54 Bend 12 6 16 115.40351 0.00007 - 55 Torsion 1 2 4 7 73.34108 0.00040 - 56 Torsion 1 2 4 5 -18.79015 -0.00005 - 57 Torsion 1 2 4 8 -172.53630 0.00024 - 58 Torsion 1 3 6 7 67.75940 -0.00011 - 59 Torsion 1 3 6 12 -54.97270 0.00001 - 60 Torsion 1 3 6 16 -170.73260 -0.00008 - 61 Torsion 1 3 5 4 -27.97285 -0.00001 - 62 Torsion 1 3 5 10 -152.56665 -0.00011 - 63 Torsion 1 3 5 15 84.53869 -0.00005 - 64 Torsion 2 1 3 6 -73.34108 -0.00040 - 65 Torsion 2 1 3 5 18.79015 0.00005 - 66 Torsion 2 1 3 9 172.53630 -0.00024 - 67 Torsion 2 4 7 6 -67.75940 0.00011 - 68 Torsion 2 4 7 11 54.97270 -0.00001 - 69 Torsion 2 4 7 17 170.73260 0.00008 - 70 Torsion 2 4 5 3 27.97285 0.00001 - 71 Torsion 2 4 5 10 152.56665 0.00011 - 72 Torsion 2 4 5 15 -84.53869 0.00005 + 19 Bend 1 2 4 109.25105 0.00020 + 20 Bend 1 2 13 125.13780 -0.00007 + 21 Bend 1 3 6 99.49708 0.00009 + 22 Bend 1 3 5 106.69517 -0.00017 + 23 Bend 1 3 9 124.55502 0.00004 + 24 Bend 2 1 3 109.25105 0.00020 + 25 Bend 2 1 14 125.13780 -0.00007 + 26 Bend 2 4 7 99.49708 0.00009 + 27 Bend 2 4 5 106.69517 -0.00017 + 28 Bend 2 4 8 124.55502 0.00004 + 29 Bend 3 6 7 102.27043 -0.00045 + 30 Bend 3 6 12 95.38663 0.00000 + 31 Bend 3 6 16 92.07928 0.00013 + 32 Bend 3 1 14 125.13239 -0.00011 + 33 Bend 3 5 4 99.17089 -0.00009 + 34 Bend 3 5 10 115.80117 0.00009 + 35 Bend 3 5 15 108.05656 0.00000 + 36 Bend 4 7 6 102.27043 -0.00045 + 37 Bend 4 7 11 95.38663 0.00000 + 38 Bend 4 7 17 92.07928 0.00013 + 39 Bend 4 2 13 125.13239 -0.00011 + 40 Bend 4 5 10 115.80117 0.00009 + 41 Bend 4 5 15 108.05656 0.00000 + 42 Bend 5 3 6 89.29760 0.00043 + 43 Bend 5 3 9 122.99398 0.00000 + 44 Bend 5 4 7 89.29760 0.00043 + 45 Bend 5 4 8 122.99398 0.00000 + 46 Bend 6 3 9 103.79030 -0.00019 + 47 Bend 6 7 11 120.40223 -0.00001 + 48 Bend 6 7 17 120.17454 0.00008 + 49 Bend 7 4 8 103.79030 -0.00019 + 50 Bend 7 6 12 120.40223 -0.00001 + 51 Bend 7 6 16 120.17454 0.00008 + 52 Bend 10 5 15 109.26705 -0.00009 + 53 Bend 11 7 17 115.40376 0.00007 + 54 Bend 12 6 16 115.40376 0.00007 + 55 Torsion 1 2 4 7 73.34155 0.00040 + 56 Torsion 1 2 4 5 -18.79023 -0.00005 + 57 Torsion 1 2 4 8 -172.53752 0.00024 + 58 Torsion 1 3 6 7 67.75984 -0.00011 + 59 Torsion 1 3 6 12 -54.97173 0.00001 + 60 Torsion 1 3 6 16 -170.73186 -0.00008 + 61 Torsion 1 3 5 4 -27.97283 -0.00001 + 62 Torsion 1 3 5 10 -152.56648 -0.00011 + 63 Torsion 1 3 5 15 84.53844 -0.00005 + 64 Torsion 2 1 3 6 -73.34155 -0.00040 + 65 Torsion 2 1 3 5 18.79023 0.00005 + 66 Torsion 2 1 3 9 172.53752 -0.00024 + 67 Torsion 2 4 7 6 -67.75984 0.00011 + 68 Torsion 2 4 7 11 54.97173 -0.00001 + 69 Torsion 2 4 7 17 170.73186 0.00008 + 70 Torsion 2 4 5 3 27.97283 0.00001 + 71 Torsion 2 4 5 10 152.56648 0.00011 + 72 Torsion 2 4 5 15 -84.53844 0.00005 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -103.82724 0.00030 - 75 Torsion 3 6 7 17 99.75379 -0.00010 + 74 Torsion 3 6 7 11 -103.82764 0.00030 + 75 Torsion 3 6 7 17 99.75328 -0.00010 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.38259 0.00011 - 78 Torsion 3 5 4 7 -71.73364 -0.00020 - 79 Torsion 3 5 4 8 -177.77183 -0.00026 - 80 Torsion 4 7 6 12 103.82724 -0.00030 - 81 Torsion 4 7 6 16 -99.75379 0.00010 - 82 Torsion 4 2 1 14 -172.38259 -0.00011 - 83 Torsion 4 5 3 6 71.73364 0.00020 - 84 Torsion 4 5 3 9 177.77183 0.00026 - 85 Torsion 5 3 6 7 -39.05264 -0.00002 - 86 Torsion 5 3 6 12 -161.78475 0.00011 - 87 Torsion 5 3 6 16 82.45536 0.00002 - 88 Torsion 5 3 1 14 -168.82678 0.00017 - 89 Torsion 5 4 7 6 39.05264 0.00002 - 90 Torsion 5 4 7 11 161.78475 -0.00011 - 91 Torsion 5 4 7 17 -82.45536 -0.00002 - 92 Torsion 5 4 2 13 168.82678 -0.00017 - 93 Torsion 6 3 1 14 99.04199 -0.00028 - 94 Torsion 6 3 5 10 -52.86016 0.00010 - 95 Torsion 6 3 5 15 -175.75482 0.00016 - 96 Torsion 6 7 4 8 162.95279 0.00010 - 97 Torsion 7 4 2 13 -99.04199 0.00028 - 98 Torsion 7 4 5 10 52.86016 -0.00010 - 99 Torsion 7 4 5 15 175.75482 -0.00016 - 100 Torsion 7 6 3 9 -162.95279 -0.00010 - 101 Torsion 8 4 7 11 -74.31510 -0.00002 - 102 Torsion 8 4 7 17 41.44479 0.00007 - 103 Torsion 8 4 2 13 15.08063 0.00012 - 104 Torsion 8 4 5 10 -53.17804 -0.00016 - 105 Torsion 8 4 5 15 69.71662 -0.00022 - 106 Torsion 9 3 6 12 74.31510 0.00002 - 107 Torsion 9 3 6 16 -41.44479 -0.00007 - 108 Torsion 9 3 1 14 -15.08063 -0.00012 - 109 Torsion 9 3 5 10 53.17804 0.00016 - 110 Torsion 9 3 5 15 -69.71662 0.00022 + 77 Torsion 3 1 2 13 172.38236 0.00011 + 78 Torsion 3 5 4 7 -71.73329 -0.00020 + 79 Torsion 3 5 4 8 -177.77069 -0.00026 + 80 Torsion 4 7 6 12 103.82764 -0.00030 + 81 Torsion 4 7 6 16 -99.75328 0.00010 + 82 Torsion 4 2 1 14 -172.38236 -0.00011 + 83 Torsion 4 5 3 6 71.73329 0.00020 + 84 Torsion 4 5 3 9 177.77069 0.00026 + 85 Torsion 5 3 6 7 -39.05280 -0.00002 + 86 Torsion 5 3 6 12 -161.78436 0.00011 + 87 Torsion 5 3 6 16 82.45550 0.00002 + 88 Torsion 5 3 1 14 -168.82690 0.00017 + 89 Torsion 5 4 7 6 39.05280 0.00002 + 90 Torsion 5 4 7 11 161.78436 -0.00011 + 91 Torsion 5 4 7 17 -82.45550 -0.00002 + 92 Torsion 5 4 2 13 168.82690 -0.00017 + 93 Torsion 6 3 1 14 99.04132 -0.00028 + 94 Torsion 6 3 5 10 -52.86036 0.00010 + 95 Torsion 6 3 5 15 -175.75545 0.00016 + 96 Torsion 6 7 4 8 162.95291 0.00010 + 97 Torsion 7 4 2 13 -99.04132 0.00028 + 98 Torsion 7 4 5 10 52.86036 -0.00010 + 99 Torsion 7 4 5 15 175.75545 -0.00016 + 100 Torsion 7 6 3 9 -162.95291 -0.00010 + 101 Torsion 8 4 7 11 -74.31553 -0.00002 + 102 Torsion 8 4 7 17 41.44461 0.00007 + 103 Torsion 8 4 2 13 15.07961 0.00012 + 104 Torsion 8 4 5 10 -53.17703 -0.00016 + 105 Torsion 8 4 5 15 69.71805 -0.00022 + 106 Torsion 9 3 6 12 74.31553 0.00002 + 107 Torsion 9 3 6 16 -41.44461 -0.00007 + 108 Torsion 9 3 1 14 -15.07961 -0.00012 + 109 Torsion 9 3 5 10 53.17703 0.00016 + 110 Torsion 9 3 5 15 -69.71805 0.00022 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.41897 0.00040 - 113 Torsion 12 6 7 17 -156.41897 -0.00040 + 112 Torsion 11 7 6 16 156.41908 0.00040 + 113 Torsion 12 6 7 17 -156.41908 -0.00040 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -3845,28 +3842,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 22.6s + Forming initial guess at 26.5s - Starting SCF solution at 22.6s + Starting SCF solution at 26.5s Final RHF results ------------------ - Total SCF energy = -269.270151168967 - One-electron energy = -951.266137021448 - Two-electron energy = 385.054499169485 - Nuclear repulsion energy = 296.941486682996 + Total SCF energy = -269.270151165217 + One-electron energy = -951.265394601230 + Two-electron energy = 385.054134925061 + Nuclear repulsion energy = 296.941108510952 - Time for solution = 0.7s + Time for solution = 0.8s Line search: @@ -3885,23 +3882,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.44714932 1.31898488 0.69926139 - 2 C 6.0000 -0.44714932 1.31898488 -0.69926139 - 3 C 6.0000 0.45247429 0.36722681 1.15678993 - 4 C 6.0000 0.45247429 0.36722681 -1.15678993 - 5 C 6.0000 1.38714500 0.05975213 0.00000000 - 6 C 6.0000 -0.68280469 -1.45785749 0.68752569 - 7 C 6.0000 -0.68280469 -1.45785749 -0.68752569 - 8 H 1.0000 0.72796238 0.23494651 -2.18254919 - 9 H 1.0000 0.72796238 0.23494651 2.18254919 - 10 H 1.0000 1.82221753 -0.92508298 0.00000000 - 11 H 1.0000 -1.56542140 -1.18246288 -1.22684620 - 12 H 1.0000 -1.56542140 -1.18246288 1.22684620 - 13 H 1.0000 -1.12662924 1.86885037 -1.31552609 - 14 H 1.0000 -1.12662924 1.86885037 1.31552609 - 15 H 1.0000 2.17857822 0.80997092 0.00000000 - 16 H 1.0000 0.00821097 -2.07628925 1.22767218 - 17 H 1.0000 0.00821097 -2.07628925 -1.22767218 + 1 C 6.0000 -0.44715685 1.31897774 0.69926330 + 2 C 6.0000 -0.44715685 1.31897774 -0.69926330 + 3 C 6.0000 0.45247518 0.36722031 1.15679503 + 4 C 6.0000 0.45247518 0.36722031 -1.15679503 + 5 C 6.0000 1.38714783 0.05975160 0.00000000 + 6 C 6.0000 -0.68281129 -1.45785787 0.68752509 + 7 C 6.0000 -0.68281129 -1.45785787 -0.68752509 + 8 H 1.0000 0.72798050 0.23494698 -2.18255319 + 9 H 1.0000 0.72798050 0.23494698 2.18255319 + 10 H 1.0000 1.82224634 -0.92507461 0.00000000 + 11 H 1.0000 -1.56541959 -1.18244209 -1.22684814 + 12 H 1.0000 -1.56541959 -1.18244209 1.22684814 + 13 H 1.0000 -1.12663743 1.86884486 -1.31553199 + 14 H 1.0000 -1.12663743 1.86884486 1.31553199 + 15 H 1.0000 2.17857354 0.80997607 0.00000000 + 16 H 1.0000 0.00819897 -2.07629749 1.22767141 + 17 H 1.0000 0.00819897 -2.07629749 -1.22767141 Atomic Mass ----------- @@ -3910,13 +3907,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.8852612540 + Effective nuclear repulsion energy (a.u.) 296.8847740300 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5331946661 1.2731849208 0.0000000000 + 0.5329713091 1.2729153050 0.0000000000 Symmetry information -------------------- @@ -3945,26 +3942,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 23.8s + Forming initial guess at 27.8s - Starting SCF solution at 23.8s + Starting SCF solution at 27.8s Final RHF results ------------------ - Total SCF energy = -269.270156372109 - One-electron energy = -951.155393971213 - Two-electron energy = 384.999976345121 - Nuclear repulsion energy = 296.885261253983 + Total SCF energy = -269.270156361893 + One-electron energy = -951.154436833149 + Two-electron energy = 384.999506441259 + Nuclear repulsion energy = 296.884774029998 Time for solution = 0.7s @@ -3978,28 +3975,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.844990 2.492520 1.321412 -0.000175 0.000631 0.000141 - 2 C -0.844990 2.492520 -1.321412 -0.000175 0.000631 -0.000141 - 3 C 0.855052 0.693958 2.186016 0.001188 0.000334 0.000327 - 4 C 0.855052 0.693958 -2.186016 0.001188 0.000334 -0.000327 - 5 C 2.621324 0.112915 0.000000 0.000392 0.000757 0.000000 - 6 C -1.290314 -2.754951 1.299235 -0.000841 -0.001818 0.000491 - 7 C -1.290314 -2.754951 -1.299235 -0.000841 -0.001818 -0.000491 - 8 H 1.375649 0.443985 -4.124420 0.000052 0.000467 -0.000099 - 9 H 1.375649 0.443985 4.124420 0.000052 0.000467 0.000099 - 10 H 3.443492 -1.748153 0.000000 -0.000555 -0.000223 0.000000 - 11 H -2.958218 -2.234531 -2.318403 0.000075 0.000049 0.000372 - 12 H -2.958218 -2.234531 2.318403 0.000075 0.000049 -0.000372 - 13 H -2.129021 3.531615 -2.485984 -0.000002 -0.000176 -0.000029 - 14 H -2.129021 3.531615 2.485984 -0.000002 -0.000176 0.000029 - 15 H 4.116916 1.530623 0.000000 -0.000137 -0.000022 0.000000 - 16 H 0.015516 -3.923618 2.319964 -0.000147 0.000256 -0.000109 - 17 H 0.015516 -3.923618 -2.319964 -0.000147 0.000256 0.000109 + 1 C -0.845004 2.492507 1.321416 -0.000176 0.000632 0.000141 + 2 C -0.845004 2.492507 -1.321416 -0.000176 0.000632 -0.000141 + 3 C 0.855054 0.693946 2.186026 0.001187 0.000331 0.000330 + 4 C 0.855054 0.693946 -2.186026 0.001187 0.000331 -0.000330 + 5 C 2.621329 0.112914 0.000000 0.000390 0.000756 0.000000 + 6 C -1.290326 -2.754952 1.299234 -0.000839 -0.001816 0.000489 + 7 C -1.290326 -2.754952 -1.299234 -0.000839 -0.001816 -0.000489 + 8 H 1.375684 0.443985 -4.124427 0.000053 0.000467 -0.000099 + 9 H 1.375684 0.443985 4.124427 0.000053 0.000467 0.000099 + 10 H 3.443546 -1.748138 0.000000 -0.000555 -0.000223 0.000000 + 11 H -2.958214 -2.234492 -2.318407 0.000075 0.000050 0.000371 + 12 H -2.958214 -2.234492 2.318407 0.000075 0.000050 -0.000371 + 13 H -2.129036 3.531605 -2.485995 -0.000002 -0.000175 -0.000030 + 14 H -2.129036 3.531605 2.485995 -0.000002 -0.000175 0.000030 + 15 H 4.116907 1.530633 0.000000 -0.000136 -0.000023 0.000000 + 16 H 0.015494 -3.923633 2.319963 -0.000147 0.000256 -0.000109 + 17 H 0.015494 -3.923633 -2.319963 -0.000147 0.000256 0.000109 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -269.27015637 -4.4D-05 0.00040 0.00010 0.00443 0.01496 25.3 +@ 7 -269.27015636 -4.4D-05 0.00040 0.00010 0.00442 0.01493 29.6 ok ok Internal coordinate gradient before constraints @@ -4017,17 +4014,17 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39852 0.00016 - 2 Stretch 1 3 1.38726 0.00042 + 1 Stretch 1 2 1.39853 0.00016 + 2 Stretch 1 3 1.38727 0.00042 3 Stretch 1 14 1.06950 -0.00007 - 4 Stretch 2 4 1.38726 0.00042 + 4 Stretch 2 4 1.38727 0.00042 5 Stretch 2 13 1.06950 -0.00007 - 6*Stretch r 3 6 2.20000 0.00175 - 7 Stretch 3 5 1.51865 0.00012 - 8 Stretch 3 9 1.07031 0.00005 - 9*Stretch r 4 7 2.20000 0.00175 - 10 Stretch 4 5 1.51865 0.00012 - 11 Stretch 4 8 1.07031 0.00005 + 6*Stretch r 3 6 2.20000 0.00174 + 7 Stretch 3 5 1.51866 0.00012 + 8 Stretch 3 9 1.07032 0.00005 + 9*Stretch r 4 7 2.20000 0.00174 + 10 Stretch 4 5 1.51866 0.00012 + 11 Stretch 4 8 1.07032 0.00005 12 Stretch 5 10 1.07666 -0.00002 13 Stretch 5 15 1.09050 -0.00011 14 Stretch 6 7 1.37505 0.00010 @@ -4035,101 +4032,101 @@ task scf saddle # go for the TS 16 Stretch 6 16 1.07318 -0.00030 17 Stretch 7 11 1.07038 -0.00024 18 Stretch 7 17 1.07318 -0.00030 - 19 Bend 1 2 4 109.25704 -0.00003 - 20 Bend 1 2 13 125.18500 0.00007 - 21 Bend 1 3 6 99.44845 0.00009 - 22 Bend 1 3 5 106.66665 -0.00006 - 23 Bend 1 3 9 124.59576 -0.00008 - 24 Bend 2 1 3 109.25704 -0.00003 - 25 Bend 2 1 14 125.18500 0.00007 - 26 Bend 2 4 7 99.44845 0.00009 - 27 Bend 2 4 5 106.66665 -0.00006 - 28 Bend 2 4 8 124.59576 -0.00008 - 29 Bend 3 6 7 102.31592 -0.00011 - 30 Bend 3 6 12 96.00406 0.00007 - 31 Bend 3 6 16 92.20217 0.00001 - 32 Bend 3 1 14 125.07806 -0.00004 - 33 Bend 3 5 4 99.23214 0.00018 - 34 Bend 3 5 10 115.71551 -0.00009 - 35 Bend 3 5 15 107.90160 -0.00007 - 36 Bend 4 7 6 102.31592 -0.00011 - 37 Bend 4 7 11 96.00406 0.00007 - 38 Bend 4 7 17 92.20217 0.00001 - 39 Bend 4 2 13 125.07806 -0.00004 - 40 Bend 4 5 10 115.71551 -0.00009 - 41 Bend 4 5 15 107.90160 -0.00007 - 42 Bend 5 3 6 89.26436 0.00006 - 43 Bend 5 3 9 123.13237 0.00010 - 44 Bend 5 4 7 89.26436 0.00006 - 45 Bend 5 4 8 123.13237 0.00010 - 46 Bend 6 3 9 103.57491 -0.00004 - 47 Bend 6 7 11 120.25552 -0.00004 - 48 Bend 6 7 17 120.21945 0.00001 - 49 Bend 7 4 8 103.57491 -0.00004 - 50 Bend 7 6 12 120.25552 -0.00004 - 51 Bend 7 6 16 120.21945 0.00001 - 52 Bend 10 5 15 109.63413 0.00013 - 53 Bend 11 7 17 115.18915 0.00004 - 54 Bend 12 6 16 115.18915 0.00004 - 55 Torsion 1 2 4 7 73.31021 0.00010 - 56 Torsion 1 2 4 5 -18.76641 0.00002 - 57 Torsion 1 2 4 8 -172.87123 0.00008 - 58 Torsion 1 3 6 7 67.75601 0.00003 - 59 Torsion 1 3 6 12 -55.03207 0.00008 - 60 Torsion 1 3 6 16 -170.64671 0.00003 - 61 Torsion 1 3 5 4 -27.95363 -0.00003 - 62 Torsion 1 3 5 10 -152.43935 0.00000 - 63 Torsion 1 3 5 15 84.36552 -0.00005 - 64 Torsion 2 1 3 6 -73.31021 -0.00010 - 65 Torsion 2 1 3 5 18.76641 -0.00002 - 66 Torsion 2 1 3 9 172.87123 -0.00008 - 67 Torsion 2 4 7 6 -67.75601 -0.00003 - 68 Torsion 2 4 7 11 55.03207 -0.00008 - 69 Torsion 2 4 7 17 170.64671 -0.00003 - 70 Torsion 2 4 5 3 27.95363 0.00003 - 71 Torsion 2 4 5 10 152.43935 0.00000 - 72 Torsion 2 4 5 15 -84.36552 0.00005 + 19 Bend 1 2 4 109.25709 -0.00003 + 20 Bend 1 2 13 125.18513 0.00007 + 21 Bend 1 3 6 99.44788 0.00009 + 22 Bend 1 3 5 106.66647 -0.00006 + 23 Bend 1 3 9 124.59615 -0.00008 + 24 Bend 2 1 3 109.25709 -0.00003 + 25 Bend 2 1 14 125.18513 0.00007 + 26 Bend 2 4 7 99.44788 0.00009 + 27 Bend 2 4 5 106.66647 -0.00006 + 28 Bend 2 4 8 124.59615 -0.00008 + 29 Bend 3 6 7 102.31608 -0.00011 + 30 Bend 3 6 12 96.00298 0.00007 + 31 Bend 3 6 16 92.20238 0.00001 + 32 Bend 3 1 14 125.07792 -0.00004 + 33 Bend 3 5 4 99.23239 0.00018 + 34 Bend 3 5 10 115.71602 -0.00009 + 35 Bend 3 5 15 107.90148 -0.00007 + 36 Bend 4 7 6 102.31608 -0.00011 + 37 Bend 4 7 11 96.00298 0.00007 + 38 Bend 4 7 17 92.20238 0.00001 + 39 Bend 4 2 13 125.07792 -0.00004 + 40 Bend 4 5 10 115.71602 -0.00009 + 41 Bend 4 5 15 107.90148 -0.00007 + 42 Bend 5 3 6 89.26459 0.00006 + 43 Bend 5 3 9 123.13177 0.00010 + 44 Bend 5 4 7 89.26459 0.00006 + 45 Bend 5 4 8 123.13177 0.00010 + 46 Bend 6 3 9 103.57589 -0.00004 + 47 Bend 6 7 11 120.25569 -0.00004 + 48 Bend 6 7 17 120.21940 0.00001 + 49 Bend 7 4 8 103.57589 -0.00004 + 50 Bend 7 6 12 120.25569 -0.00004 + 51 Bend 7 6 16 120.21940 0.00001 + 52 Bend 10 5 15 109.63316 0.00013 + 53 Bend 11 7 17 115.18932 0.00004 + 54 Bend 12 6 16 115.18932 0.00004 + 55 Torsion 1 2 4 7 73.31026 0.00010 + 56 Torsion 1 2 4 5 -18.76639 0.00002 + 57 Torsion 1 2 4 8 -172.87017 0.00008 + 58 Torsion 1 3 6 7 67.75609 0.00003 + 59 Torsion 1 3 6 12 -55.03185 0.00008 + 60 Torsion 1 3 6 16 -170.64659 0.00003 + 61 Torsion 1 3 5 4 -27.95366 -0.00003 + 62 Torsion 1 3 5 10 -152.44046 0.00000 + 63 Torsion 1 3 5 15 84.36542 -0.00005 + 64 Torsion 2 1 3 6 -73.31026 -0.00010 + 65 Torsion 2 1 3 5 18.76639 -0.00002 + 66 Torsion 2 1 3 9 172.87017 -0.00008 + 67 Torsion 2 4 7 6 -67.75609 -0.00003 + 68 Torsion 2 4 7 11 55.03185 -0.00008 + 69 Torsion 2 4 7 17 170.64659 -0.00003 + 70 Torsion 2 4 5 3 27.95366 0.00003 + 71 Torsion 2 4 5 10 152.44046 0.00000 + 72 Torsion 2 4 5 15 -84.36542 0.00005 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55435 0.00000 - 75 Torsion 3 6 7 17 99.94394 -0.00005 + 74 Torsion 3 6 7 11 -104.55319 0.00000 + 75 Torsion 3 6 7 17 99.94427 -0.00005 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.36832 0.00001 - 78 Torsion 3 5 4 7 -71.69056 -0.00008 - 79 Torsion 3 5 4 8 -177.46977 -0.00009 - 80 Torsion 4 7 6 12 104.55435 0.00000 - 81 Torsion 4 7 6 16 -99.94394 0.00005 - 82 Torsion 4 2 1 14 -172.36832 -0.00001 - 83 Torsion 4 5 3 6 71.69056 0.00008 - 84 Torsion 4 5 3 9 177.46977 0.00009 - 85 Torsion 5 3 6 7 -39.02021 0.00009 - 86 Torsion 5 3 6 12 -161.80829 0.00013 - 87 Torsion 5 3 6 16 82.57707 0.00008 - 88 Torsion 5 3 1 14 -168.85519 0.00000 - 89 Torsion 5 4 7 6 39.02021 -0.00009 - 90 Torsion 5 4 7 11 161.80829 -0.00013 - 91 Torsion 5 4 7 17 -82.57707 -0.00008 - 92 Torsion 5 4 2 13 168.85519 0.00000 - 93 Torsion 6 3 1 14 99.06819 -0.00007 - 94 Torsion 6 3 5 10 -52.79516 0.00011 - 95 Torsion 6 3 5 15 -175.99029 0.00006 - 96 Torsion 6 7 4 8 163.02272 0.00003 - 97 Torsion 7 4 2 13 -99.06819 0.00007 - 98 Torsion 7 4 5 10 52.79516 -0.00011 - 99 Torsion 7 4 5 15 175.99029 -0.00006 - 100 Torsion 7 6 3 9 -163.02272 -0.00003 - 101 Torsion 8 4 7 11 -74.18921 -0.00002 - 102 Torsion 8 4 7 17 41.42544 0.00003 - 103 Torsion 8 4 2 13 14.75037 0.00006 - 104 Torsion 8 4 5 10 -52.98405 -0.00012 - 105 Torsion 8 4 5 15 70.21108 -0.00007 - 106 Torsion 9 3 6 12 74.18921 0.00002 - 107 Torsion 9 3 6 16 -41.42544 -0.00003 - 108 Torsion 9 3 1 14 -14.75037 -0.00006 - 109 Torsion 9 3 5 10 52.98405 0.00012 - 110 Torsion 9 3 5 15 -70.21108 0.00007 + 77 Torsion 3 1 2 13 172.36866 0.00001 + 78 Torsion 3 5 4 7 -71.68999 -0.00008 + 79 Torsion 3 5 4 8 -177.47044 -0.00009 + 80 Torsion 4 7 6 12 104.55319 0.00000 + 81 Torsion 4 7 6 16 -99.94427 0.00005 + 82 Torsion 4 2 1 14 -172.36866 -0.00001 + 83 Torsion 4 5 3 6 71.68999 0.00008 + 84 Torsion 4 5 3 9 177.47044 0.00009 + 85 Torsion 5 3 6 7 -39.01997 0.00009 + 86 Torsion 5 3 6 12 -161.80790 0.00013 + 87 Torsion 5 3 6 16 82.57735 0.00008 + 88 Torsion 5 3 1 14 -168.85485 0.00000 + 89 Torsion 5 4 7 6 39.01997 -0.00009 + 90 Torsion 5 4 7 11 161.80790 -0.00013 + 91 Torsion 5 4 7 17 -82.57735 -0.00008 + 92 Torsion 5 4 2 13 168.85485 0.00000 + 93 Torsion 6 3 1 14 99.06850 -0.00007 + 94 Torsion 6 3 5 10 -52.79680 0.00011 + 95 Torsion 6 3 5 15 -175.99092 0.00006 + 96 Torsion 6 7 4 8 163.02206 0.00003 + 97 Torsion 7 4 2 13 -99.06850 0.00007 + 98 Torsion 7 4 5 10 52.79680 -0.00011 + 99 Torsion 7 4 5 15 175.99092 -0.00006 + 100 Torsion 7 6 3 9 -163.02206 -0.00003 + 101 Torsion 8 4 7 11 -74.19000 -0.00002 + 102 Torsion 8 4 7 17 41.42474 0.00003 + 103 Torsion 8 4 2 13 14.75106 0.00006 + 104 Torsion 8 4 5 10 -52.98364 -0.00012 + 105 Torsion 8 4 5 15 70.21048 -0.00007 + 106 Torsion 9 3 6 12 74.19000 0.00002 + 107 Torsion 9 3 6 16 -41.42474 -0.00003 + 108 Torsion 9 3 1 14 -14.75106 -0.00006 + 109 Torsion 9 3 5 10 52.98364 0.00012 + 110 Torsion 9 3 5 15 -70.21048 0.00007 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50171 0.00005 - 113 Torsion 12 6 7 17 -155.50171 -0.00005 + 112 Torsion 11 7 6 16 155.50253 0.00005 + 113 Torsion 12 6 7 17 -155.50253 -0.00005 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -4148,17 +4145,17 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39852 0.00008 - 2 Stretch 1 3 1.38726 0.00040 + 1 Stretch 1 2 1.39853 0.00008 + 2 Stretch 1 3 1.38727 0.00040 3 Stretch 1 14 1.06950 -0.00007 - 4 Stretch 2 4 1.38726 0.00040 + 4 Stretch 2 4 1.38727 0.00040 5 Stretch 2 13 1.06950 -0.00007 6*Stretch r 3 6 2.20000 0.00000 - 7 Stretch 3 5 1.51865 0.00003 - 8 Stretch 3 9 1.07031 0.00005 + 7 Stretch 3 5 1.51866 0.00003 + 8 Stretch 3 9 1.07032 0.00005 9*Stretch r 4 7 2.20000 0.00000 - 10 Stretch 4 5 1.51865 0.00003 - 11 Stretch 4 8 1.07031 0.00005 + 10 Stretch 4 5 1.51866 0.00003 + 11 Stretch 4 8 1.07032 0.00005 12 Stretch 5 10 1.07666 -0.00002 13 Stretch 5 15 1.09050 -0.00011 14 Stretch 6 7 1.37505 0.00030 @@ -4166,101 +4163,101 @@ task scf saddle # go for the TS 16 Stretch 6 16 1.07318 -0.00030 17 Stretch 7 11 1.07038 -0.00024 18 Stretch 7 17 1.07318 -0.00030 - 19 Bend 1 2 4 109.25704 -0.00006 - 20 Bend 1 2 13 125.18500 0.00008 - 21 Bend 1 3 6 99.44845 0.00008 - 22 Bend 1 3 5 106.66665 -0.00002 - 23 Bend 1 3 9 124.59576 -0.00010 - 24 Bend 2 1 3 109.25704 -0.00006 - 25 Bend 2 1 14 125.18500 0.00008 - 26 Bend 2 4 7 99.44845 0.00008 - 27 Bend 2 4 5 106.66665 -0.00002 - 28 Bend 2 4 8 124.59576 -0.00010 - 29 Bend 3 6 7 102.31592 -0.00003 - 30 Bend 3 6 12 96.00406 0.00004 - 31 Bend 3 6 16 92.20217 -0.00002 - 32 Bend 3 1 14 125.07806 -0.00003 - 33 Bend 3 5 4 99.23214 0.00015 - 34 Bend 3 5 10 115.71551 -0.00009 - 35 Bend 3 5 15 107.90160 -0.00004 - 36 Bend 4 7 6 102.31592 -0.00003 - 37 Bend 4 7 11 96.00406 0.00004 - 38 Bend 4 7 17 92.20217 -0.00002 - 39 Bend 4 2 13 125.07806 -0.00003 - 40 Bend 4 5 10 115.71551 -0.00009 - 41 Bend 4 5 15 107.90160 -0.00004 - 42 Bend 5 3 6 89.26436 -0.00001 - 43 Bend 5 3 9 123.13237 0.00009 - 44 Bend 5 4 7 89.26436 -0.00001 - 45 Bend 5 4 8 123.13237 0.00009 - 46 Bend 6 3 9 103.57491 0.00002 - 47 Bend 6 7 11 120.25552 -0.00005 - 48 Bend 6 7 17 120.21945 0.00001 - 49 Bend 7 4 8 103.57491 0.00002 - 50 Bend 7 6 12 120.25552 -0.00005 - 51 Bend 7 6 16 120.21945 0.00001 - 52 Bend 10 5 15 109.63413 0.00012 - 53 Bend 11 7 17 115.18915 0.00005 - 54 Bend 12 6 16 115.18915 0.00005 - 55 Torsion 1 2 4 7 73.31021 0.00001 - 56 Torsion 1 2 4 5 -18.76641 0.00001 - 57 Torsion 1 2 4 8 -172.87123 0.00005 - 58 Torsion 1 3 6 7 67.75601 0.00004 - 59 Torsion 1 3 6 12 -55.03207 0.00009 - 60 Torsion 1 3 6 16 -170.64671 0.00004 - 61 Torsion 1 3 5 4 -27.95363 -0.00005 - 62 Torsion 1 3 5 10 -152.43935 0.00001 - 63 Torsion 1 3 5 15 84.36552 -0.00004 - 64 Torsion 2 1 3 6 -73.31021 -0.00001 - 65 Torsion 2 1 3 5 18.76641 -0.00001 - 66 Torsion 2 1 3 9 172.87123 -0.00005 - 67 Torsion 2 4 7 6 -67.75601 -0.00004 - 68 Torsion 2 4 7 11 55.03207 -0.00009 - 69 Torsion 2 4 7 17 170.64671 -0.00004 - 70 Torsion 2 4 5 3 27.95363 0.00005 - 71 Torsion 2 4 5 10 152.43935 -0.00001 - 72 Torsion 2 4 5 15 -84.36552 0.00004 + 19 Bend 1 2 4 109.25709 -0.00006 + 20 Bend 1 2 13 125.18513 0.00008 + 21 Bend 1 3 6 99.44788 0.00008 + 22 Bend 1 3 5 106.66647 -0.00002 + 23 Bend 1 3 9 124.59615 -0.00010 + 24 Bend 2 1 3 109.25709 -0.00006 + 25 Bend 2 1 14 125.18513 0.00008 + 26 Bend 2 4 7 99.44788 0.00008 + 27 Bend 2 4 5 106.66647 -0.00002 + 28 Bend 2 4 8 124.59615 -0.00010 + 29 Bend 3 6 7 102.31608 -0.00002 + 30 Bend 3 6 12 96.00298 0.00004 + 31 Bend 3 6 16 92.20238 -0.00002 + 32 Bend 3 1 14 125.07792 -0.00003 + 33 Bend 3 5 4 99.23239 0.00015 + 34 Bend 3 5 10 115.71602 -0.00009 + 35 Bend 3 5 15 107.90148 -0.00004 + 36 Bend 4 7 6 102.31608 -0.00002 + 37 Bend 4 7 11 96.00298 0.00004 + 38 Bend 4 7 17 92.20238 -0.00002 + 39 Bend 4 2 13 125.07792 -0.00003 + 40 Bend 4 5 10 115.71602 -0.00009 + 41 Bend 4 5 15 107.90148 -0.00004 + 42 Bend 5 3 6 89.26459 -0.00001 + 43 Bend 5 3 9 123.13177 0.00009 + 44 Bend 5 4 7 89.26459 -0.00001 + 45 Bend 5 4 8 123.13177 0.00009 + 46 Bend 6 3 9 103.57589 0.00002 + 47 Bend 6 7 11 120.25569 -0.00005 + 48 Bend 6 7 17 120.21940 0.00001 + 49 Bend 7 4 8 103.57589 0.00002 + 50 Bend 7 6 12 120.25569 -0.00005 + 51 Bend 7 6 16 120.21940 0.00001 + 52 Bend 10 5 15 109.63316 0.00012 + 53 Bend 11 7 17 115.18932 0.00005 + 54 Bend 12 6 16 115.18932 0.00005 + 55 Torsion 1 2 4 7 73.31026 0.00001 + 56 Torsion 1 2 4 5 -18.76639 0.00001 + 57 Torsion 1 2 4 8 -172.87017 0.00005 + 58 Torsion 1 3 6 7 67.75609 0.00004 + 59 Torsion 1 3 6 12 -55.03185 0.00009 + 60 Torsion 1 3 6 16 -170.64659 0.00004 + 61 Torsion 1 3 5 4 -27.95366 -0.00005 + 62 Torsion 1 3 5 10 -152.44046 0.00001 + 63 Torsion 1 3 5 15 84.36542 -0.00004 + 64 Torsion 2 1 3 6 -73.31026 -0.00001 + 65 Torsion 2 1 3 5 18.76639 -0.00001 + 66 Torsion 2 1 3 9 172.87017 -0.00005 + 67 Torsion 2 4 7 6 -67.75609 -0.00004 + 68 Torsion 2 4 7 11 55.03185 -0.00009 + 69 Torsion 2 4 7 17 170.64659 -0.00004 + 70 Torsion 2 4 5 3 27.95366 0.00005 + 71 Torsion 2 4 5 10 152.44046 -0.00001 + 72 Torsion 2 4 5 15 -84.36542 0.00004 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55435 -0.00001 - 75 Torsion 3 6 7 17 99.94394 -0.00004 + 74 Torsion 3 6 7 11 -104.55319 -0.00001 + 75 Torsion 3 6 7 17 99.94427 -0.00004 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.36832 -0.00002 - 78 Torsion 3 5 4 7 -71.69056 -0.00003 - 79 Torsion 3 5 4 8 -177.46977 -0.00006 - 80 Torsion 4 7 6 12 104.55435 0.00001 - 81 Torsion 4 7 6 16 -99.94394 0.00004 - 82 Torsion 4 2 1 14 -172.36832 0.00002 - 83 Torsion 4 5 3 6 71.69056 0.00003 - 84 Torsion 4 5 3 9 177.46977 0.00006 - 85 Torsion 5 3 6 7 -39.02021 0.00007 - 86 Torsion 5 3 6 12 -161.80829 0.00011 - 87 Torsion 5 3 6 16 82.57707 0.00007 - 88 Torsion 5 3 1 14 -168.85519 -0.00002 - 89 Torsion 5 4 7 6 39.02021 -0.00007 - 90 Torsion 5 4 7 11 161.80829 -0.00011 - 91 Torsion 5 4 7 17 -82.57707 -0.00007 - 92 Torsion 5 4 2 13 168.85519 0.00002 - 93 Torsion 6 3 1 14 99.06819 -0.00002 - 94 Torsion 6 3 5 10 -52.79516 0.00009 - 95 Torsion 6 3 5 15 -175.99029 0.00003 - 96 Torsion 6 7 4 8 163.02272 0.00003 - 97 Torsion 7 4 2 13 -99.06819 0.00002 - 98 Torsion 7 4 5 10 52.79516 -0.00009 - 99 Torsion 7 4 5 15 175.99029 -0.00003 - 100 Torsion 7 6 3 9 -163.02272 -0.00003 - 101 Torsion 8 4 7 11 -74.18921 -0.00002 - 102 Torsion 8 4 7 17 41.42544 0.00003 - 103 Torsion 8 4 2 13 14.75037 0.00006 - 104 Torsion 8 4 5 10 -52.98405 -0.00012 - 105 Torsion 8 4 5 15 70.21108 -0.00006 - 106 Torsion 9 3 6 12 74.18921 0.00002 - 107 Torsion 9 3 6 16 -41.42544 -0.00003 - 108 Torsion 9 3 1 14 -14.75037 -0.00006 - 109 Torsion 9 3 5 10 52.98405 0.00012 - 110 Torsion 9 3 5 15 -70.21108 0.00006 + 77 Torsion 3 1 2 13 172.36866 -0.00002 + 78 Torsion 3 5 4 7 -71.68999 -0.00003 + 79 Torsion 3 5 4 8 -177.47044 -0.00006 + 80 Torsion 4 7 6 12 104.55319 0.00001 + 81 Torsion 4 7 6 16 -99.94427 0.00004 + 82 Torsion 4 2 1 14 -172.36866 0.00002 + 83 Torsion 4 5 3 6 71.68999 0.00003 + 84 Torsion 4 5 3 9 177.47044 0.00006 + 85 Torsion 5 3 6 7 -39.01997 0.00007 + 86 Torsion 5 3 6 12 -161.80790 0.00011 + 87 Torsion 5 3 6 16 82.57735 0.00007 + 88 Torsion 5 3 1 14 -168.85485 -0.00002 + 89 Torsion 5 4 7 6 39.01997 -0.00007 + 90 Torsion 5 4 7 11 161.80790 -0.00011 + 91 Torsion 5 4 7 17 -82.57735 -0.00007 + 92 Torsion 5 4 2 13 168.85485 0.00002 + 93 Torsion 6 3 1 14 99.06850 -0.00002 + 94 Torsion 6 3 5 10 -52.79680 0.00009 + 95 Torsion 6 3 5 15 -175.99092 0.00003 + 96 Torsion 6 7 4 8 163.02206 0.00003 + 97 Torsion 7 4 2 13 -99.06850 0.00002 + 98 Torsion 7 4 5 10 52.79680 -0.00009 + 99 Torsion 7 4 5 15 175.99092 -0.00003 + 100 Torsion 7 6 3 9 -163.02206 -0.00003 + 101 Torsion 8 4 7 11 -74.19000 -0.00002 + 102 Torsion 8 4 7 17 41.42474 0.00003 + 103 Torsion 8 4 2 13 14.75106 0.00006 + 104 Torsion 8 4 5 10 -52.98364 -0.00012 + 105 Torsion 8 4 5 15 70.21048 -0.00006 + 106 Torsion 9 3 6 12 74.19000 0.00002 + 107 Torsion 9 3 6 16 -41.42474 -0.00003 + 108 Torsion 9 3 1 14 -14.75106 -0.00006 + 109 Torsion 9 3 5 10 52.98364 0.00012 + 110 Torsion 9 3 5 15 -70.21048 0.00006 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50171 0.00003 - 113 Torsion 12 6 7 17 -155.50171 -0.00003 + 112 Torsion 11 7 6 16 155.50253 0.00003 + 113 Torsion 12 6 7 17 -155.50253 -0.00003 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -4279,33 +4276,33 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 25.6s + Forming initial guess at 29.8s - Starting SCF solution at 25.6s + Starting SCF solution at 29.8s Final RHF results ------------------ - Total SCF energy = -269.270164468857 - One-electron energy = -951.265768265664 - Two-electron energy = 385.054571728585 - Nuclear repulsion energy = 296.941032068223 + Total SCF energy = -269.270164465898 + One-electron energy = -951.264771556347 + Two-electron energy = 385.054081706751 + Nuclear repulsion energy = 296.940525383698 - Time for solution = 0.6s + Time for solution = 0.7s Line search: step= 1.00 grad=-1.2D-05 hess= 4.1D-06 energy= -269.270164 mode=downhill - new step= 1.49 predicted energy= -269.270165 + new step= 1.50 predicted energy= -269.270165 -------- Step 8 @@ -4319,23 +4316,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.44721530 1.31846050 0.69932398 - 2 C 6.0000 -0.44721530 1.31846050 -0.69932398 - 3 C 6.0000 0.45244391 0.36854390 1.15670501 - 4 C 6.0000 0.45244391 0.36854390 -1.15670501 - 5 C 6.0000 1.38700499 0.05892205 0.00000000 - 6 C 6.0000 -0.68306168 -1.45620035 0.68666720 - 7 C 6.0000 -0.68306168 -1.45620035 -0.68666720 - 8 H 1.0000 0.72726863 0.23252881 -2.18203101 - 9 H 1.0000 0.72726863 0.23252881 2.18203101 - 10 H 1.0000 1.82210785 -0.92591859 0.00000000 - 11 H 1.0000 -1.56484068 -1.18231004 -1.22903405 - 12 H 1.0000 -1.56484068 -1.18231004 1.22903405 - 13 H 1.0000 -1.12763641 1.86821243 -1.31491602 - 14 H 1.0000 -1.12763641 1.86821243 1.31491602 - 15 H 1.0000 2.17934570 0.80839338 0.00000000 - 16 H 1.0000 0.00942561 -2.07421470 1.22652318 - 17 H 1.0000 0.00942561 -2.07421470 -1.22652318 + 1 C 6.0000 -0.44721939 1.31845654 0.69932594 + 2 C 6.0000 -0.44721939 1.31845654 -0.69932594 + 3 C 6.0000 0.45244601 0.36854274 1.15670711 + 4 C 6.0000 0.45244601 0.36854274 -1.15670711 + 5 C 6.0000 1.38701086 0.05892146 0.00000000 + 6 C 6.0000 -0.68306732 -1.45619582 0.68666596 + 7 C 6.0000 -0.68306732 -1.45619582 -0.68666596 + 8 H 1.0000 0.72727635 0.23251780 -2.18203244 + 9 H 1.0000 0.72727635 0.23251780 2.18203244 + 10 H 1.0000 1.82213291 -0.92591318 0.00000000 + 11 H 1.0000 -1.56484188 -1.18229871 -1.22903821 + 12 H 1.0000 -1.56484188 -1.18229871 1.22903821 + 13 H 1.0000 -1.12764331 1.86820752 -1.31492148 + 14 H 1.0000 -1.12764331 1.86820752 1.31492148 + 15 H 1.0000 2.17934486 0.80839808 0.00000000 + 16 H 1.0000 0.00941858 -2.07421427 1.22652287 + 17 H 1.0000 0.00941858 -2.07421427 -1.22652287 Atomic Mass ----------- @@ -4344,13 +4341,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9686860723 + Effective nuclear repulsion energy (a.u.) 296.9683812778 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5251944991 1.3116375832 0.0000000000 + 0.5251055902 1.3116205469 0.0000000000 Symmetry information -------------------- @@ -4379,28 +4376,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 26.7s + Forming initial guess at 31.1s - Starting SCF solution at 26.8s + Starting SCF solution at 31.2s Final RHF results ------------------ - Total SCF energy = -269.270165466219 - One-electron energy = -951.320488951981 - Two-electron energy = 385.081637413463 - Nuclear repulsion energy = 296.968686072300 + Total SCF energy = -269.270165469261 + One-electron energy = -951.319891260895 + Two-electron energy = 385.081344513873 + Nuclear repulsion energy = 296.968381277761 - Time for solution = 0.6s + Time for solution = 0.8s NWChem Gradients Module @@ -4412,28 +4409,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.845114 2.491529 1.321531 0.000152 0.000006 -0.000155 - 2 C -0.845114 2.491529 -1.321531 0.000152 0.000006 0.000155 - 3 C 0.854995 0.696447 2.185856 0.000453 0.000886 0.000121 - 4 C 0.854995 0.696447 -2.185856 0.000453 0.000886 -0.000121 - 5 C 2.621059 0.111347 0.000000 0.000488 0.000136 0.000000 - 6 C -1.290799 -2.751820 1.297613 -0.000554 -0.000981 -0.001071 - 7 C -1.290799 -2.751820 -1.297613 -0.000554 -0.000981 0.001071 - 8 H 1.374338 0.439416 -4.123441 0.000103 0.000224 0.000004 - 9 H 1.374338 0.439416 4.123441 0.000103 0.000224 -0.000004 - 10 H 3.443285 -1.749732 0.000000 -0.000360 -0.000201 0.000000 - 11 H -2.957120 -2.234242 -2.322538 -0.000124 -0.000019 -0.000025 - 12 H -2.957120 -2.234242 2.322538 -0.000124 -0.000019 0.000025 - 13 H -2.130924 3.530410 -2.484831 -0.000097 -0.000073 -0.000035 - 14 H -2.130924 3.530410 2.484831 -0.000097 -0.000073 0.000035 - 15 H 4.118366 1.527642 0.000000 -0.000078 -0.000026 0.000000 - 16 H 0.017812 -3.919697 2.317793 0.000042 0.000003 0.000098 - 17 H 0.017812 -3.919697 -2.317793 0.000042 0.000003 -0.000098 + 1 C -0.845122 2.491522 1.321534 0.000153 0.000005 -0.000156 + 2 C -0.845122 2.491522 -1.321534 0.000153 0.000005 0.000156 + 3 C 0.854999 0.696445 2.185859 0.000450 0.000885 0.000121 + 4 C 0.854999 0.696445 -2.185859 0.000450 0.000885 -0.000121 + 5 C 2.621070 0.111345 0.000000 0.000488 0.000134 0.000000 + 6 C -1.290810 -2.751811 1.297611 -0.000552 -0.000977 -0.001075 + 7 C -1.290810 -2.751811 -1.297611 -0.000552 -0.000977 0.001075 + 8 H 1.374353 0.439395 -4.123443 0.000103 0.000223 0.000004 + 9 H 1.374353 0.439395 4.123443 0.000103 0.000223 -0.000004 + 10 H 3.443332 -1.749722 0.000000 -0.000360 -0.000201 0.000000 + 11 H -2.957122 -2.234221 -2.322545 -0.000125 -0.000020 -0.000026 + 12 H -2.957122 -2.234221 2.322545 -0.000125 -0.000020 0.000026 + 13 H -2.130937 3.530400 -2.484841 -0.000097 -0.000073 -0.000035 + 14 H -2.130937 3.530400 2.484841 -0.000097 -0.000073 0.000035 + 15 H 4.118365 1.527651 0.000000 -0.000077 -0.000026 0.000000 + 16 H 0.017799 -3.919697 2.317792 0.000043 0.000002 0.000099 + 17 H 0.017799 -3.919697 -2.317792 0.000043 0.000002 -0.000099 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -269.27016547 -9.1D-06 0.00056 0.00007 0.00200 0.00457 28.2 +@ 8 -269.27016547 -9.1D-06 0.00056 0.00007 0.00200 0.00459 32.9 ok Internal coordinate gradient before constraints @@ -4452,9 +4449,9 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39865 -0.00013 - 2 Stretch 1 3 1.38597 -0.00009 + 2 Stretch 1 3 1.38598 -0.00009 3 Stretch 1 14 1.06965 0.00004 - 4 Stretch 2 4 1.38597 -0.00009 + 4 Stretch 2 4 1.38598 -0.00009 5 Stretch 2 13 1.06965 0.00004 6*Stretch r 3 6 2.20000 0.00121 7 Stretch 3 5 1.51896 -0.00007 @@ -4462,108 +4459,108 @@ task scf saddle # go for the TS 9*Stretch r 4 7 2.20000 0.00121 10 Stretch 4 5 1.51896 -0.00007 11 Stretch 4 8 1.07020 -0.00001 - 12 Stretch 5 10 1.07667 0.00004 + 12 Stretch 5 10 1.07668 0.00004 13 Stretch 5 15 1.09065 -0.00007 - 14 Stretch 6 7 1.37333 -0.00069 + 14 Stretch 6 7 1.37333 -0.00070 15 Stretch 6 12 1.07085 0.00011 - 16 Stretch 6 16 1.07374 0.00008 + 16 Stretch 6 16 1.07375 0.00008 17 Stretch 7 11 1.07085 0.00011 - 18 Stretch 7 17 1.07374 0.00008 - 19 Bend 1 2 4 109.26919 0.00001 - 20 Bend 1 2 13 125.13517 0.00001 - 21 Bend 1 3 6 99.37707 -0.00001 - 22 Bend 1 3 5 106.72512 0.00002 - 23 Bend 1 3 9 124.74809 -0.00002 - 24 Bend 2 1 3 109.26919 0.00001 - 25 Bend 2 1 14 125.13517 0.00001 - 26 Bend 2 4 7 99.37707 -0.00001 - 27 Bend 2 4 5 106.72512 0.00002 - 28 Bend 2 4 8 124.74809 -0.00002 - 29 Bend 3 6 7 102.33655 0.00000 - 30 Bend 3 6 12 96.00728 0.00003 - 31 Bend 3 6 16 92.12624 -0.00003 - 32 Bend 3 1 14 125.11676 -0.00002 - 33 Bend 3 5 4 99.19529 -0.00005 - 34 Bend 3 5 10 115.79111 0.00000 - 35 Bend 3 5 15 107.87297 0.00000 - 36 Bend 4 7 6 102.33655 0.00000 - 37 Bend 4 7 11 96.00728 0.00003 - 38 Bend 4 7 17 92.12624 -0.00003 - 39 Bend 4 2 13 125.11676 -0.00002 - 40 Bend 4 5 10 115.79111 0.00000 - 41 Bend 4 5 15 107.87297 0.00000 - 42 Bend 5 3 6 89.18596 -0.00001 - 43 Bend 5 3 9 123.07099 -0.00001 - 44 Bend 5 4 7 89.18596 -0.00001 - 45 Bend 5 4 8 123.07099 -0.00001 - 46 Bend 6 3 9 103.40448 0.00003 - 47 Bend 6 7 11 120.42993 -0.00003 + 18 Stretch 7 17 1.07375 0.00008 + 19 Bend 1 2 4 109.26916 0.00001 + 20 Bend 1 2 13 125.13527 0.00001 + 21 Bend 1 3 6 99.37656 -0.00001 + 22 Bend 1 3 5 106.72524 0.00002 + 23 Bend 1 3 9 124.74868 -0.00002 + 24 Bend 2 1 3 109.26916 0.00001 + 25 Bend 2 1 14 125.13527 0.00001 + 26 Bend 2 4 7 99.37656 -0.00001 + 27 Bend 2 4 5 106.72524 0.00002 + 28 Bend 2 4 8 124.74868 -0.00002 + 29 Bend 3 6 7 102.33664 0.00001 + 30 Bend 3 6 12 96.00695 0.00003 + 31 Bend 3 6 16 92.12619 -0.00003 + 32 Bend 3 1 14 125.11670 -0.00002 + 33 Bend 3 5 4 99.19519 -0.00005 + 34 Bend 3 5 10 115.79165 0.00000 + 35 Bend 3 5 15 107.87278 0.00000 + 36 Bend 4 7 6 102.33664 0.00001 + 37 Bend 4 7 11 96.00695 0.00003 + 38 Bend 4 7 17 92.12619 -0.00003 + 39 Bend 4 2 13 125.11670 -0.00002 + 40 Bend 4 5 10 115.79165 0.00000 + 41 Bend 4 5 15 107.87278 0.00000 + 42 Bend 5 3 6 89.18612 -0.00001 + 43 Bend 5 3 9 123.07049 -0.00001 + 44 Bend 5 4 7 89.18612 -0.00001 + 45 Bend 5 4 8 123.07049 -0.00001 + 46 Bend 6 3 9 103.40432 0.00003 + 47 Bend 6 7 11 120.43024 -0.00003 48 Bend 6 7 17 120.18405 0.00004 - 49 Bend 7 4 8 103.40448 0.00003 - 50 Bend 7 6 12 120.42993 -0.00003 + 49 Bend 7 4 8 103.40432 0.00003 + 50 Bend 7 6 12 120.43024 -0.00003 51 Bend 7 6 16 120.18405 0.00004 - 52 Bend 10 5 15 109.57147 0.00005 - 53 Bend 11 7 17 115.06360 -0.00001 - 54 Bend 12 6 16 115.06360 -0.00001 - 55 Torsion 1 2 4 7 73.31384 -0.00001 - 56 Torsion 1 2 4 5 -18.66824 0.00001 - 57 Torsion 1 2 4 8 -173.07596 0.00002 - 58 Torsion 1 3 6 7 67.75931 -0.00001 - 59 Torsion 1 3 6 12 -55.21980 0.00001 - 60 Torsion 1 3 6 16 -170.69774 0.00002 - 61 Torsion 1 3 5 4 -27.78671 0.00003 - 62 Torsion 1 3 5 10 -152.37970 0.00007 - 63 Torsion 1 3 5 15 84.47698 0.00000 - 64 Torsion 2 1 3 6 -73.31384 0.00001 - 65 Torsion 2 1 3 5 18.66824 -0.00001 - 66 Torsion 2 1 3 9 173.07596 -0.00002 - 67 Torsion 2 4 7 6 -67.75931 0.00001 - 68 Torsion 2 4 7 11 55.21980 -0.00001 - 69 Torsion 2 4 7 17 170.69774 -0.00002 - 70 Torsion 2 4 5 3 27.78671 -0.00003 - 71 Torsion 2 4 5 10 152.37970 -0.00007 - 72 Torsion 2 4 5 15 -84.47698 0.00000 + 52 Bend 10 5 15 109.57085 0.00005 + 53 Bend 11 7 17 115.06340 -0.00001 + 54 Bend 12 6 16 115.06340 -0.00001 + 55 Torsion 1 2 4 7 73.31396 -0.00001 + 56 Torsion 1 2 4 5 -18.66816 0.00001 + 57 Torsion 1 2 4 8 -173.07620 0.00002 + 58 Torsion 1 3 6 7 67.75947 -0.00001 + 59 Torsion 1 3 6 12 -55.21988 0.00001 + 60 Torsion 1 3 6 16 -170.69759 0.00002 + 61 Torsion 1 3 5 4 -27.78656 0.00003 + 62 Torsion 1 3 5 10 -152.38044 0.00007 + 63 Torsion 1 3 5 15 84.47683 0.00000 + 64 Torsion 2 1 3 6 -73.31396 0.00001 + 65 Torsion 2 1 3 5 18.66816 -0.00001 + 66 Torsion 2 1 3 9 173.07620 -0.00002 + 67 Torsion 2 4 7 6 -67.75947 0.00001 + 68 Torsion 2 4 7 11 55.21988 -0.00001 + 69 Torsion 2 4 7 17 170.69759 -0.00002 + 70 Torsion 2 4 5 3 27.78656 -0.00003 + 71 Torsion 2 4 5 10 152.38044 -0.00007 + 72 Torsion 2 4 5 15 -84.47683 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.63789 -0.00002 - 75 Torsion 3 6 7 17 99.85424 -0.00002 + 74 Torsion 3 6 7 11 -104.63766 -0.00002 + 75 Torsion 3 6 7 17 99.85423 -0.00002 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.38029 -0.00002 - 78 Torsion 3 5 4 7 -71.76140 -0.00002 - 79 Torsion 3 5 4 8 -177.27201 -0.00004 - 80 Torsion 4 7 6 12 104.63789 0.00002 - 81 Torsion 4 7 6 16 -99.85424 0.00002 - 82 Torsion 4 2 1 14 -172.38029 0.00002 - 83 Torsion 4 5 3 6 71.76140 0.00002 - 84 Torsion 4 5 3 9 177.27201 0.00004 - 85 Torsion 5 3 6 7 -39.06040 -0.00003 - 86 Torsion 5 3 6 12 -162.03951 -0.00001 - 87 Torsion 5 3 6 16 82.48255 0.00000 - 88 Torsion 5 3 1 14 -168.94974 -0.00003 - 89 Torsion 5 4 7 6 39.06040 0.00003 - 90 Torsion 5 4 7 11 162.03951 0.00001 - 91 Torsion 5 4 7 17 -82.48255 0.00000 - 92 Torsion 5 4 2 13 168.94974 0.00003 - 93 Torsion 6 3 1 14 99.06818 -0.00001 - 94 Torsion 6 3 5 10 -52.83159 0.00006 - 95 Torsion 6 3 5 15 -175.97491 -0.00001 - 96 Torsion 6 7 4 8 162.95245 0.00002 - 97 Torsion 7 4 2 13 -99.06818 0.00001 - 98 Torsion 7 4 5 10 52.83159 -0.00006 - 99 Torsion 7 4 5 15 175.97491 0.00001 - 100 Torsion 7 6 3 9 -162.95245 -0.00002 - 101 Torsion 8 4 7 11 -74.06844 0.00000 - 102 Torsion 8 4 7 17 41.40950 -0.00001 - 103 Torsion 8 4 2 13 14.54202 0.00004 - 104 Torsion 8 4 5 10 -52.67902 -0.00008 - 105 Torsion 8 4 5 15 70.46430 -0.00002 - 106 Torsion 9 3 6 12 74.06844 0.00000 - 107 Torsion 9 3 6 16 -41.40950 0.00001 - 108 Torsion 9 3 1 14 -14.54202 -0.00004 - 109 Torsion 9 3 5 10 52.67902 0.00008 - 110 Torsion 9 3 5 15 -70.46430 0.00002 + 77 Torsion 3 1 2 13 172.38041 -0.00002 + 78 Torsion 3 5 4 7 -71.76107 -0.00002 + 79 Torsion 3 5 4 8 -177.27151 -0.00004 + 80 Torsion 4 7 6 12 104.63766 0.00002 + 81 Torsion 4 7 6 16 -99.85423 0.00002 + 82 Torsion 4 2 1 14 -172.38041 0.00002 + 83 Torsion 4 5 3 6 71.76107 0.00002 + 84 Torsion 4 5 3 9 177.27151 0.00004 + 85 Torsion 5 3 6 7 -39.06037 -0.00003 + 86 Torsion 5 3 6 12 -162.03972 -0.00001 + 87 Torsion 5 3 6 16 82.48258 0.00000 + 88 Torsion 5 3 1 14 -168.94969 -0.00003 + 89 Torsion 5 4 7 6 39.06037 0.00003 + 90 Torsion 5 4 7 11 162.03972 0.00001 + 91 Torsion 5 4 7 17 -82.48258 0.00000 + 92 Torsion 5 4 2 13 168.94969 0.00003 + 93 Torsion 6 3 1 14 99.06819 -0.00001 + 94 Torsion 6 3 5 10 -52.83281 0.00006 + 95 Torsion 6 3 5 15 -175.97554 -0.00001 + 96 Torsion 6 7 4 8 162.95193 0.00002 + 97 Torsion 7 4 2 13 -99.06819 0.00001 + 98 Torsion 7 4 5 10 52.83281 -0.00006 + 99 Torsion 7 4 5 15 175.97554 0.00001 + 100 Torsion 7 6 3 9 -162.95193 -0.00002 + 101 Torsion 8 4 7 11 -74.06872 0.00000 + 102 Torsion 8 4 7 17 41.40899 -0.00001 + 103 Torsion 8 4 2 13 14.54165 0.00004 + 104 Torsion 8 4 5 10 -52.67764 -0.00008 + 105 Torsion 8 4 5 15 70.46510 -0.00002 + 106 Torsion 9 3 6 12 74.06872 0.00000 + 107 Torsion 9 3 6 16 -41.40899 0.00001 + 108 Torsion 9 3 1 14 -14.54165 -0.00004 + 109 Torsion 9 3 5 10 52.67764 0.00008 + 110 Torsion 9 3 5 15 -70.46510 0.00002 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50787 0.00000 - 113 Torsion 12 6 7 17 -155.50787 0.00000 + 112 Torsion 11 7 6 16 155.50811 -0.00001 + 113 Torsion 12 6 7 17 -155.50811 0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -4583,9 +4580,9 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39865 -0.00019 - 2 Stretch 1 3 1.38597 -0.00011 + 2 Stretch 1 3 1.38598 -0.00011 3 Stretch 1 14 1.06965 0.00004 - 4 Stretch 2 4 1.38597 -0.00011 + 4 Stretch 2 4 1.38598 -0.00011 5 Stretch 2 13 1.06965 0.00004 6*Stretch r 3 6 2.20000 0.00000 7 Stretch 3 5 1.51896 -0.00013 @@ -4593,108 +4590,108 @@ task scf saddle # go for the TS 9*Stretch r 4 7 2.20000 0.00000 10 Stretch 4 5 1.51896 -0.00013 11 Stretch 4 8 1.07020 -0.00001 - 12 Stretch 5 10 1.07667 0.00004 + 12 Stretch 5 10 1.07668 0.00004 13 Stretch 5 15 1.09065 -0.00007 14 Stretch 6 7 1.37333 -0.00056 15 Stretch 6 12 1.07085 0.00011 - 16 Stretch 6 16 1.07374 0.00008 + 16 Stretch 6 16 1.07375 0.00008 17 Stretch 7 11 1.07085 0.00011 - 18 Stretch 7 17 1.07374 0.00008 - 19 Bend 1 2 4 109.26919 -0.00001 - 20 Bend 1 2 13 125.13517 0.00001 - 21 Bend 1 3 6 99.37707 -0.00001 - 22 Bend 1 3 5 106.72512 0.00005 - 23 Bend 1 3 9 124.74809 -0.00003 - 24 Bend 2 1 3 109.26919 -0.00001 - 25 Bend 2 1 14 125.13517 0.00001 - 26 Bend 2 4 7 99.37707 -0.00001 - 27 Bend 2 4 5 106.72512 0.00005 - 28 Bend 2 4 8 124.74809 -0.00003 - 29 Bend 3 6 7 102.33655 0.00007 - 30 Bend 3 6 12 96.00728 0.00000 - 31 Bend 3 6 16 92.12624 -0.00005 - 32 Bend 3 1 14 125.11676 -0.00001 - 33 Bend 3 5 4 99.19529 -0.00008 - 34 Bend 3 5 10 115.79111 0.00000 - 35 Bend 3 5 15 107.87297 0.00001 - 36 Bend 4 7 6 102.33655 0.00007 - 37 Bend 4 7 11 96.00728 0.00000 - 38 Bend 4 7 17 92.12624 -0.00005 - 39 Bend 4 2 13 125.11676 -0.00001 - 40 Bend 4 5 10 115.79111 0.00000 - 41 Bend 4 5 15 107.87297 0.00001 - 42 Bend 5 3 6 89.18596 -0.00006 - 43 Bend 5 3 9 123.07099 -0.00002 - 44 Bend 5 4 7 89.18596 -0.00006 - 45 Bend 5 4 8 123.07099 -0.00002 - 46 Bend 6 3 9 103.40448 0.00007 - 47 Bend 6 7 11 120.42993 -0.00004 + 18 Stretch 7 17 1.07375 0.00008 + 19 Bend 1 2 4 109.26916 -0.00001 + 20 Bend 1 2 13 125.13527 0.00001 + 21 Bend 1 3 6 99.37656 -0.00001 + 22 Bend 1 3 5 106.72524 0.00005 + 23 Bend 1 3 9 124.74868 -0.00003 + 24 Bend 2 1 3 109.26916 -0.00001 + 25 Bend 2 1 14 125.13527 0.00001 + 26 Bend 2 4 7 99.37656 -0.00001 + 27 Bend 2 4 5 106.72524 0.00005 + 28 Bend 2 4 8 124.74868 -0.00003 + 29 Bend 3 6 7 102.33664 0.00007 + 30 Bend 3 6 12 96.00695 0.00000 + 31 Bend 3 6 16 92.12619 -0.00005 + 32 Bend 3 1 14 125.11670 -0.00001 + 33 Bend 3 5 4 99.19519 -0.00008 + 34 Bend 3 5 10 115.79165 0.00000 + 35 Bend 3 5 15 107.87278 0.00001 + 36 Bend 4 7 6 102.33664 0.00007 + 37 Bend 4 7 11 96.00695 0.00000 + 38 Bend 4 7 17 92.12619 -0.00005 + 39 Bend 4 2 13 125.11670 -0.00001 + 40 Bend 4 5 10 115.79165 0.00000 + 41 Bend 4 5 15 107.87278 0.00001 + 42 Bend 5 3 6 89.18612 -0.00006 + 43 Bend 5 3 9 123.07049 -0.00002 + 44 Bend 5 4 7 89.18612 -0.00006 + 45 Bend 5 4 8 123.07049 -0.00002 + 46 Bend 6 3 9 103.40432 0.00007 + 47 Bend 6 7 11 120.43024 -0.00004 48 Bend 6 7 17 120.18405 0.00003 - 49 Bend 7 4 8 103.40448 0.00007 - 50 Bend 7 6 12 120.42993 -0.00004 + 49 Bend 7 4 8 103.40432 0.00007 + 50 Bend 7 6 12 120.43024 -0.00004 51 Bend 7 6 16 120.18405 0.00003 - 52 Bend 10 5 15 109.57147 0.00005 - 53 Bend 11 7 17 115.06360 0.00000 - 54 Bend 12 6 16 115.06360 0.00000 - 55 Torsion 1 2 4 7 73.31384 -0.00006 - 56 Torsion 1 2 4 5 -18.66824 0.00000 - 57 Torsion 1 2 4 8 -173.07596 0.00000 - 58 Torsion 1 3 6 7 67.75931 -0.00001 - 59 Torsion 1 3 6 12 -55.21980 0.00002 - 60 Torsion 1 3 6 16 -170.69774 0.00003 - 61 Torsion 1 3 5 4 -27.78671 0.00002 - 62 Torsion 1 3 5 10 -152.37970 0.00008 - 63 Torsion 1 3 5 15 84.47698 0.00001 - 64 Torsion 2 1 3 6 -73.31384 0.00006 - 65 Torsion 2 1 3 5 18.66824 0.00000 - 66 Torsion 2 1 3 9 173.07596 0.00000 - 67 Torsion 2 4 7 6 -67.75931 0.00001 - 68 Torsion 2 4 7 11 55.21980 -0.00002 - 69 Torsion 2 4 7 17 170.69774 -0.00003 - 70 Torsion 2 4 5 3 27.78671 -0.00002 - 71 Torsion 2 4 5 10 152.37970 -0.00008 - 72 Torsion 2 4 5 15 -84.47698 -0.00001 + 52 Bend 10 5 15 109.57085 0.00005 + 53 Bend 11 7 17 115.06340 0.00000 + 54 Bend 12 6 16 115.06340 0.00000 + 55 Torsion 1 2 4 7 73.31396 -0.00006 + 56 Torsion 1 2 4 5 -18.66816 0.00000 + 57 Torsion 1 2 4 8 -173.07620 0.00000 + 58 Torsion 1 3 6 7 67.75947 -0.00001 + 59 Torsion 1 3 6 12 -55.21988 0.00002 + 60 Torsion 1 3 6 16 -170.69759 0.00003 + 61 Torsion 1 3 5 4 -27.78656 0.00002 + 62 Torsion 1 3 5 10 -152.38044 0.00008 + 63 Torsion 1 3 5 15 84.47683 0.00001 + 64 Torsion 2 1 3 6 -73.31396 0.00006 + 65 Torsion 2 1 3 5 18.66816 0.00000 + 66 Torsion 2 1 3 9 173.07620 0.00000 + 67 Torsion 2 4 7 6 -67.75947 0.00001 + 68 Torsion 2 4 7 11 55.21988 -0.00002 + 69 Torsion 2 4 7 17 170.69759 -0.00003 + 70 Torsion 2 4 5 3 27.78656 -0.00002 + 71 Torsion 2 4 5 10 152.38044 -0.00008 + 72 Torsion 2 4 5 15 -84.47683 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.63789 -0.00003 - 75 Torsion 3 6 7 17 99.85424 -0.00001 + 74 Torsion 3 6 7 11 -104.63766 -0.00003 + 75 Torsion 3 6 7 17 99.85423 -0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.38029 -0.00004 - 78 Torsion 3 5 4 7 -71.76140 0.00001 - 79 Torsion 3 5 4 8 -177.27201 -0.00002 - 80 Torsion 4 7 6 12 104.63789 0.00003 - 81 Torsion 4 7 6 16 -99.85424 0.00001 - 82 Torsion 4 2 1 14 -172.38029 0.00004 - 83 Torsion 4 5 3 6 71.76140 -0.00001 - 84 Torsion 4 5 3 9 177.27201 0.00002 - 85 Torsion 5 3 6 7 -39.06040 -0.00004 - 86 Torsion 5 3 6 12 -162.03951 -0.00002 - 87 Torsion 5 3 6 16 82.48255 -0.00001 - 88 Torsion 5 3 1 14 -168.94974 -0.00004 - 89 Torsion 5 4 7 6 39.06040 0.00004 - 90 Torsion 5 4 7 11 162.03951 0.00002 - 91 Torsion 5 4 7 17 -82.48255 0.00001 - 92 Torsion 5 4 2 13 168.94974 0.00004 - 93 Torsion 6 3 1 14 99.06818 0.00002 - 94 Torsion 6 3 5 10 -52.83159 0.00005 - 95 Torsion 6 3 5 15 -175.97491 -0.00002 - 96 Torsion 6 7 4 8 162.95245 0.00002 - 97 Torsion 7 4 2 13 -99.06818 -0.00002 - 98 Torsion 7 4 5 10 52.83159 -0.00005 - 99 Torsion 7 4 5 15 175.97491 0.00002 - 100 Torsion 7 6 3 9 -162.95245 -0.00002 - 101 Torsion 8 4 7 11 -74.06844 0.00000 - 102 Torsion 8 4 7 17 41.40950 -0.00001 - 103 Torsion 8 4 2 13 14.54202 0.00004 - 104 Torsion 8 4 5 10 -52.67902 -0.00008 - 105 Torsion 8 4 5 15 70.46430 -0.00001 - 106 Torsion 9 3 6 12 74.06844 0.00000 - 107 Torsion 9 3 6 16 -41.40950 0.00001 - 108 Torsion 9 3 1 14 -14.54202 -0.00004 - 109 Torsion 9 3 5 10 52.67902 0.00008 - 110 Torsion 9 3 5 15 -70.46430 0.00001 + 77 Torsion 3 1 2 13 172.38041 -0.00004 + 78 Torsion 3 5 4 7 -71.76107 0.00001 + 79 Torsion 3 5 4 8 -177.27151 -0.00002 + 80 Torsion 4 7 6 12 104.63766 0.00003 + 81 Torsion 4 7 6 16 -99.85423 0.00001 + 82 Torsion 4 2 1 14 -172.38041 0.00004 + 83 Torsion 4 5 3 6 71.76107 -0.00001 + 84 Torsion 4 5 3 9 177.27151 0.00002 + 85 Torsion 5 3 6 7 -39.06037 -0.00004 + 86 Torsion 5 3 6 12 -162.03972 -0.00002 + 87 Torsion 5 3 6 16 82.48258 -0.00001 + 88 Torsion 5 3 1 14 -168.94969 -0.00004 + 89 Torsion 5 4 7 6 39.06037 0.00004 + 90 Torsion 5 4 7 11 162.03972 0.00002 + 91 Torsion 5 4 7 17 -82.48258 0.00001 + 92 Torsion 5 4 2 13 168.94969 0.00004 + 93 Torsion 6 3 1 14 99.06819 0.00002 + 94 Torsion 6 3 5 10 -52.83281 0.00005 + 95 Torsion 6 3 5 15 -175.97554 -0.00002 + 96 Torsion 6 7 4 8 162.95193 0.00002 + 97 Torsion 7 4 2 13 -99.06819 -0.00002 + 98 Torsion 7 4 5 10 52.83281 -0.00005 + 99 Torsion 7 4 5 15 175.97554 0.00002 + 100 Torsion 7 6 3 9 -162.95193 -0.00002 + 101 Torsion 8 4 7 11 -74.06872 0.00000 + 102 Torsion 8 4 7 17 41.40899 -0.00001 + 103 Torsion 8 4 2 13 14.54165 0.00004 + 104 Torsion 8 4 5 10 -52.67764 -0.00008 + 105 Torsion 8 4 5 15 70.46510 -0.00001 + 106 Torsion 9 3 6 12 74.06872 0.00000 + 107 Torsion 9 3 6 16 -41.40899 0.00001 + 108 Torsion 9 3 1 14 -14.54165 -0.00004 + 109 Torsion 9 3 5 10 52.67764 0.00008 + 110 Torsion 9 3 5 15 -70.46510 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50787 -0.00002 - 113 Torsion 12 6 7 17 -155.50787 0.00002 + 112 Torsion 11 7 6 16 155.50811 -0.00002 + 113 Torsion 12 6 7 17 -155.50811 0.00002 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -4713,33 +4710,33 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 28.4s + Forming initial guess at 33.0s - Starting SCF solution at 28.4s + Starting SCF solution at 33.1s Final RHF results ------------------ - Total SCF energy = -269.270167940596 - One-electron energy = -951.247832204746 - Two-electron energy = 385.045747308809 - Nuclear repulsion energy = 296.931916955342 + Total SCF energy = -269.270167933159 + One-electron energy = -951.247011428940 + Two-electron energy = 385.045343684512 + Nuclear repulsion energy = 296.931499811270 - Time for solution = 0.6s + Time for solution = 0.8s Line search: step= 1.00 grad=-3.8D-06 hess= 1.3D-06 energy= -269.270168 mode=downhill - new step= 1.45 predicted energy= -269.270168 + new step= 1.44 predicted energy= -269.270168 -------- Step 9 @@ -4753,23 +4750,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.44726389 1.31862377 0.69943195 - 2 C 6.0000 -0.44726389 1.31862377 -0.69943195 - 3 C 6.0000 0.45232931 0.36849603 1.15706950 - 4 C 6.0000 0.45232931 0.36849603 -1.15706950 - 5 C 6.0000 1.38722542 0.05955482 0.00000000 - 6 C 6.0000 -0.68359906 -1.45603512 0.68722594 - 7 C 6.0000 -0.68359906 -1.45603512 -0.68722594 - 8 H 1.0000 0.72698917 0.23089991 -2.18222270 - 9 H 1.0000 0.72698917 0.23089991 2.18222270 - 10 H 1.0000 1.82396655 -0.92450571 0.00000000 - 11 H 1.0000 -1.56475685 -1.18259962 -1.23064708 - 12 H 1.0000 -1.56475685 -1.18259962 1.23064708 - 13 H 1.0000 -1.12745008 1.86900816 -1.31463169 - 14 H 1.0000 -1.12745008 1.86900816 1.31463169 - 15 H 1.0000 2.17947852 0.80930908 0.00000000 - 16 H 1.0000 0.00902951 -2.07485325 1.22600243 - 17 H 1.0000 0.00902951 -2.07485325 -1.22600243 + 1 C 6.0000 -0.44726608 1.31862013 0.69943294 + 2 C 6.0000 -0.44726608 1.31862013 -0.69943294 + 3 C 6.0000 0.45233298 0.36849177 1.15706751 + 4 C 6.0000 0.45233298 0.36849177 -1.15706751 + 5 C 6.0000 1.38723172 0.05955275 0.00000000 + 6 C 6.0000 -0.68359999 -1.45603650 0.68722384 + 7 C 6.0000 -0.68359999 -1.45603650 -0.68722384 + 8 H 1.0000 0.72699752 0.23090628 -2.18222315 + 9 H 1.0000 0.72699752 0.23090628 2.18222315 + 10 H 1.0000 1.82397760 -0.92450847 0.00000000 + 11 H 1.0000 -1.56476157 -1.18258774 -1.23063134 + 12 H 1.0000 -1.56476157 -1.18258774 1.23063134 + 13 H 1.0000 -1.12745472 1.86899803 -1.31464109 + 14 H 1.0000 -1.12745472 1.86899803 1.31464109 + 15 H 1.0000 2.17947597 0.80931262 0.00000000 + 16 H 1.0000 0.00902256 -2.07485145 1.22601067 + 17 H 1.0000 0.00902256 -2.07485145 -1.22601067 Atomic Mass ----------- @@ -4778,13 +4775,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9153994917 + Effective nuclear repulsion energy (a.u.) 296.9153102898 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5140383849 1.3229194737 0.0000000000 + 0.5141084120 1.3227245724 0.0000000000 Symmetry information -------------------- @@ -4813,28 +4810,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 29.4s + Forming initial guess at 34.3s - Starting SCF solution at 29.4s + Starting SCF solution at 34.3s Final RHF results ------------------ - Total SCF energy = -269.270168198748 - One-electron energy = -951.215191516559 - Two-electron energy = 385.029623826146 - Nuclear repulsion energy = 296.915399491665 + Total SCF energy = -269.270168187188 + One-electron energy = -951.215018076567 + Two-electron energy = 385.029539599586 + Nuclear repulsion energy = 296.915310289794 - Time for solution = 0.6s + Time for solution = 0.8s NWChem Gradients Module @@ -4846,28 +4843,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.845206 2.491838 1.321735 0.000056 0.000002 0.000085 - 2 C -0.845206 2.491838 -1.321735 0.000056 0.000002 -0.000085 - 3 C 0.854778 0.696357 2.186544 0.000484 0.001110 0.000471 - 4 C 0.854778 0.696357 -2.186544 0.000484 0.001110 -0.000471 - 5 C 2.621476 0.112542 0.000000 0.000477 0.000121 0.000000 - 6 C -1.291815 -2.751507 1.298669 -0.000770 -0.001061 -0.000120 - 7 C -1.291815 -2.751507 -1.298669 -0.000770 -0.001061 0.000120 - 8 H 1.373810 0.436338 -4.123803 0.000105 0.000070 0.000009 - 9 H 1.373810 0.436338 4.123803 0.000105 0.000070 -0.000009 - 10 H 3.446797 -1.747062 0.000000 -0.000224 -0.000062 0.000000 - 11 H -2.956962 -2.234789 -2.325586 -0.000019 -0.000069 -0.000112 - 12 H -2.956962 -2.234789 2.325586 -0.000019 -0.000069 0.000112 - 13 H -2.130572 3.531913 -2.484294 -0.000054 -0.000045 0.000009 - 14 H -2.130572 3.531913 2.484294 -0.000054 -0.000045 -0.000009 - 15 H 4.118617 1.529372 0.000000 0.000072 -0.000065 0.000000 - 16 H 0.017063 -3.920904 2.316809 0.000035 -0.000003 0.000086 - 17 H 0.017063 -3.920904 -2.316809 0.000035 -0.000003 -0.000086 + 1 C -0.845210 2.491831 1.321737 0.000056 0.000002 0.000083 + 2 C -0.845210 2.491831 -1.321737 0.000056 0.000002 -0.000083 + 3 C 0.854785 0.696348 2.186541 0.000483 0.001106 0.000467 + 4 C 0.854785 0.696348 -2.186541 0.000483 0.001106 -0.000467 + 5 C 2.621488 0.112538 0.000000 0.000477 0.000121 0.000000 + 6 C -1.291817 -2.751510 1.298665 -0.000767 -0.001059 -0.000124 + 7 C -1.291817 -2.751510 -1.298665 -0.000767 -0.001059 0.000124 + 8 H 1.373826 0.436350 -4.123804 0.000105 0.000071 0.000009 + 9 H 1.373826 0.436350 4.123804 0.000105 0.000071 -0.000009 + 10 H 3.446818 -1.747068 0.000000 -0.000225 -0.000064 0.000000 + 11 H -2.956971 -2.234767 -2.325556 -0.000019 -0.000069 -0.000111 + 12 H -2.956971 -2.234767 2.325556 -0.000019 -0.000069 0.000111 + 13 H -2.130580 3.531894 -2.484311 -0.000054 -0.000046 0.000008 + 14 H -2.130580 3.531894 2.484311 -0.000054 -0.000046 -0.000008 + 15 H 4.118612 1.529379 0.000000 0.000070 -0.000064 0.000000 + 16 H 0.017050 -3.920901 2.316824 0.000035 -0.000002 0.000086 + 17 H 0.017050 -3.920901 -2.316824 0.000035 -0.000002 -0.000086 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -269.27016820 -2.7D-06 0.00033 0.00005 0.00125 0.00351 30.8 +@ 9 -269.27016819 -2.7D-06 0.00033 0.00005 0.00124 0.00349 36.0 ok ok Internal coordinate gradient before constraints @@ -4885,7 +4882,7 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39886 0.00024 + 1 Stretch 1 2 1.39887 0.00024 2 Stretch 1 3 1.38616 0.00002 3 Stretch 1 14 1.06960 0.00001 4 Stretch 2 4 1.38616 0.00002 @@ -4896,108 +4893,108 @@ task scf saddle # go for the TS 9*Stretch r 4 7 2.20000 0.00135 10 Stretch 4 5 1.51930 0.00025 11 Stretch 4 8 1.07019 0.00001 - 12 Stretch 5 10 1.07662 -0.00003 + 12 Stretch 5 10 1.07663 -0.00003 13 Stretch 5 15 1.09078 0.00001 - 14 Stretch 6 7 1.37445 0.00018 + 14 Stretch 6 7 1.37445 0.00017 15 Stretch 6 12 1.07075 0.00005 - 16 Stretch 6 16 1.07376 0.00007 + 16 Stretch 6 16 1.07375 0.00007 17 Stretch 7 11 1.07075 0.00005 - 18 Stretch 7 17 1.07376 0.00007 - 19 Bend 1 2 4 109.27772 0.00005 - 20 Bend 1 2 13 125.11135 -0.00002 - 21 Bend 1 3 6 99.37286 -0.00001 - 22 Bend 1 3 5 106.69602 -0.00004 - 23 Bend 1 3 9 124.81576 0.00005 - 24 Bend 2 1 3 109.27772 0.00005 - 25 Bend 2 1 14 125.11135 -0.00002 - 26 Bend 2 4 7 99.37286 -0.00001 - 27 Bend 2 4 5 106.69602 -0.00004 - 28 Bend 2 4 8 124.81576 0.00005 + 18 Stretch 7 17 1.07375 0.00007 + 19 Bend 1 2 4 109.27755 0.00005 + 20 Bend 1 2 13 125.11179 -0.00002 + 21 Bend 1 3 6 99.37263 -0.00001 + 22 Bend 1 3 5 106.69628 -0.00004 + 23 Bend 1 3 9 124.81530 0.00005 + 24 Bend 2 1 3 109.27755 0.00005 + 25 Bend 2 1 14 125.11179 -0.00002 + 26 Bend 2 4 7 99.37263 -0.00001 + 27 Bend 2 4 5 106.69628 -0.00004 + 28 Bend 2 4 8 124.81530 0.00005 29 Bend 3 6 7 102.33137 -0.00009 - 30 Bend 3 6 12 96.01185 0.00005 - 31 Bend 3 6 16 92.16247 0.00001 - 32 Bend 3 1 14 125.13601 -0.00002 - 33 Bend 3 5 4 99.20712 0.00000 - 34 Bend 3 5 10 115.81591 -0.00001 - 35 Bend 3 5 15 107.88858 -0.00001 + 30 Bend 3 6 12 96.01164 0.00005 + 31 Bend 3 6 16 92.16226 0.00001 + 32 Bend 3 1 14 125.13572 -0.00002 + 33 Bend 3 5 4 99.20692 0.00000 + 34 Bend 3 5 10 115.81599 -0.00001 + 35 Bend 3 5 15 107.88840 -0.00001 36 Bend 4 7 6 102.33137 -0.00009 - 37 Bend 4 7 11 96.01185 0.00005 - 38 Bend 4 7 17 92.16247 0.00001 - 39 Bend 4 2 13 125.13601 -0.00002 - 40 Bend 4 5 10 115.81591 -0.00001 - 41 Bend 4 5 15 107.88858 -0.00001 - 42 Bend 5 3 6 89.22278 0.00008 - 43 Bend 5 3 9 123.05599 -0.00001 - 44 Bend 5 4 7 89.22278 0.00008 - 45 Bend 5 4 8 123.05599 -0.00001 - 46 Bend 6 3 9 103.32434 -0.00005 - 47 Bend 6 7 11 120.49831 0.00002 - 48 Bend 6 7 17 120.11707 0.00002 - 49 Bend 7 4 8 103.32434 -0.00005 - 50 Bend 7 6 12 120.49831 0.00002 - 51 Bend 7 6 16 120.11707 0.00002 - 52 Bend 10 5 15 109.48891 0.00002 - 53 Bend 11 7 17 115.04641 -0.00003 - 54 Bend 12 6 16 115.04641 -0.00003 - 55 Torsion 1 2 4 7 73.31889 0.00009 - 56 Torsion 1 2 4 5 -18.69577 0.00001 - 57 Torsion 1 2 4 8 -173.14669 0.00004 - 58 Torsion 1 3 6 7 67.75294 -0.00002 - 59 Torsion 1 3 6 12 -55.29863 -0.00004 - 60 Torsion 1 3 6 16 -170.76450 -0.00001 - 61 Torsion 1 3 5 4 -27.83175 0.00003 - 62 Torsion 1 3 5 10 -152.47670 0.00003 - 63 Torsion 1 3 5 15 84.45874 0.00002 - 64 Torsion 2 1 3 6 -73.31889 -0.00009 - 65 Torsion 2 1 3 5 18.69577 -0.00001 - 66 Torsion 2 1 3 9 173.14669 -0.00004 - 67 Torsion 2 4 7 6 -67.75294 0.00002 - 68 Torsion 2 4 7 11 55.29863 0.00004 - 69 Torsion 2 4 7 17 170.76450 0.00001 - 70 Torsion 2 4 5 3 27.83175 -0.00003 - 71 Torsion 2 4 5 10 152.47670 -0.00003 - 72 Torsion 2 4 5 15 -84.45874 -0.00002 + 37 Bend 4 7 11 96.01164 0.00005 + 38 Bend 4 7 17 92.16226 0.00001 + 39 Bend 4 2 13 125.13572 -0.00002 + 40 Bend 4 5 10 115.81599 -0.00001 + 41 Bend 4 5 15 107.88840 -0.00001 + 42 Bend 5 3 6 89.22300 0.00008 + 43 Bend 5 3 9 123.05589 -0.00001 + 44 Bend 5 4 7 89.22300 0.00008 + 45 Bend 5 4 8 123.05589 -0.00001 + 46 Bend 6 3 9 103.32500 -0.00005 + 47 Bend 6 7 11 120.49748 0.00002 + 48 Bend 6 7 17 120.11772 0.00002 + 49 Bend 7 4 8 103.32500 -0.00005 + 50 Bend 7 6 12 120.49748 0.00002 + 51 Bend 7 6 16 120.11772 0.00002 + 52 Bend 10 5 15 109.48922 0.00002 + 53 Bend 11 7 17 115.04678 -0.00003 + 54 Bend 12 6 16 115.04678 -0.00003 + 55 Torsion 1 2 4 7 73.31903 0.00009 + 56 Torsion 1 2 4 5 -18.69584 0.00001 + 57 Torsion 1 2 4 8 -173.14610 0.00004 + 58 Torsion 1 3 6 7 67.75320 -0.00002 + 59 Torsion 1 3 6 12 -55.29742 -0.00004 + 60 Torsion 1 3 6 16 -170.76362 -0.00001 + 61 Torsion 1 3 5 4 -27.83183 0.00003 + 62 Torsion 1 3 5 10 -152.47678 0.00003 + 63 Torsion 1 3 5 15 84.45833 0.00002 + 64 Torsion 2 1 3 6 -73.31903 -0.00009 + 65 Torsion 2 1 3 5 18.69584 -0.00001 + 66 Torsion 2 1 3 9 173.14610 -0.00004 + 67 Torsion 2 4 7 6 -67.75320 0.00002 + 68 Torsion 2 4 7 11 55.29742 0.00004 + 69 Torsion 2 4 7 17 170.76362 0.00001 + 70 Torsion 2 4 5 3 27.83183 -0.00003 + 71 Torsion 2 4 5 10 152.47678 -0.00003 + 72 Torsion 2 4 5 15 -84.45833 -0.00002 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.66599 -0.00001 - 75 Torsion 3 6 7 17 99.87286 -0.00003 + 74 Torsion 3 6 7 11 -104.66542 -0.00001 + 75 Torsion 3 6 7 17 99.87282 -0.00003 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.41371 0.00002 - 78 Torsion 3 5 4 7 -71.72202 -0.00004 - 79 Torsion 3 5 4 8 -177.15833 -0.00003 - 80 Torsion 4 7 6 12 104.66599 0.00001 - 81 Torsion 4 7 6 16 -99.87286 0.00003 - 82 Torsion 4 2 1 14 -172.41371 -0.00002 - 83 Torsion 4 5 3 6 71.72202 0.00004 - 84 Torsion 4 5 3 9 177.15833 0.00003 - 85 Torsion 5 3 6 7 -39.04330 0.00001 - 86 Torsion 5 3 6 12 -162.09487 -0.00001 - 87 Torsion 5 3 6 16 82.43926 0.00002 - 88 Torsion 5 3 1 14 -168.89283 0.00001 - 89 Torsion 5 4 7 6 39.04330 -0.00001 - 90 Torsion 5 4 7 11 162.09487 0.00001 - 91 Torsion 5 4 7 17 -82.43926 -0.00002 - 92 Torsion 5 4 2 13 168.89283 -0.00001 - 93 Torsion 6 3 1 14 99.09251 -0.00007 - 94 Torsion 6 3 5 10 -52.92293 0.00004 - 95 Torsion 6 3 5 15 -175.98749 0.00003 - 96 Torsion 6 7 4 8 162.91853 0.00000 - 97 Torsion 7 4 2 13 -99.09251 0.00007 - 98 Torsion 7 4 5 10 52.92293 -0.00004 - 99 Torsion 7 4 5 15 175.98749 -0.00003 - 100 Torsion 7 6 3 9 -162.91853 0.00000 - 101 Torsion 8 4 7 11 -74.02989 0.00002 - 102 Torsion 8 4 7 17 41.43598 -0.00001 - 103 Torsion 8 4 2 13 14.44190 0.00002 - 104 Torsion 8 4 5 10 -52.51337 -0.00004 - 105 Torsion 8 4 5 15 70.55118 -0.00003 - 106 Torsion 9 3 6 12 74.02989 -0.00002 - 107 Torsion 9 3 6 16 -41.43598 0.00001 - 108 Torsion 9 3 1 14 -14.44190 -0.00002 - 109 Torsion 9 3 5 10 52.51337 0.00004 - 110 Torsion 9 3 5 15 -70.55118 0.00003 + 77 Torsion 3 1 2 13 172.41345 0.00002 + 78 Torsion 3 5 4 7 -71.72178 -0.00004 + 79 Torsion 3 5 4 8 -177.15902 -0.00003 + 80 Torsion 4 7 6 12 104.66542 0.00001 + 81 Torsion 4 7 6 16 -99.87282 0.00003 + 82 Torsion 4 2 1 14 -172.41345 -0.00002 + 83 Torsion 4 5 3 6 71.72178 0.00004 + 84 Torsion 4 5 3 9 177.15902 0.00003 + 85 Torsion 5 3 6 7 -39.04333 0.00001 + 86 Torsion 5 3 6 12 -162.09395 -0.00001 + 87 Torsion 5 3 6 16 82.43985 0.00002 + 88 Torsion 5 3 1 14 -168.89295 0.00001 + 89 Torsion 5 4 7 6 39.04333 -0.00001 + 90 Torsion 5 4 7 11 162.09395 0.00001 + 91 Torsion 5 4 7 17 -82.43985 -0.00002 + 92 Torsion 5 4 2 13 168.89295 -0.00001 + 93 Torsion 6 3 1 14 99.09217 -0.00007 + 94 Torsion 6 3 5 10 -52.92317 0.00004 + 95 Torsion 6 3 5 15 -175.98807 0.00003 + 96 Torsion 6 7 4 8 162.91862 0.00000 + 97 Torsion 7 4 2 13 -99.09217 0.00007 + 98 Torsion 7 4 5 10 52.92317 -0.00004 + 99 Torsion 7 4 5 15 175.98807 -0.00003 + 100 Torsion 7 6 3 9 -162.91862 0.00000 + 101 Torsion 8 4 7 11 -74.03076 0.00002 + 102 Torsion 8 4 7 17 41.43544 -0.00001 + 103 Torsion 8 4 2 13 14.44270 0.00002 + 104 Torsion 8 4 5 10 -52.51406 -0.00004 + 105 Torsion 8 4 5 15 70.55083 -0.00003 + 106 Torsion 9 3 6 12 74.03076 -0.00002 + 107 Torsion 9 3 6 16 -41.43544 0.00001 + 108 Torsion 9 3 1 14 -14.44270 -0.00002 + 109 Torsion 9 3 5 10 52.51406 0.00004 + 110 Torsion 9 3 5 15 -70.55083 0.00003 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.46115 0.00002 - 113 Torsion 12 6 7 17 -155.46115 -0.00002 + 112 Torsion 11 7 6 16 155.46176 0.00002 + 113 Torsion 12 6 7 17 -155.46176 -0.00002 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -5016,7 +5013,7 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39886 0.00018 + 1 Stretch 1 2 1.39887 0.00018 2 Stretch 1 3 1.38616 0.00000 3 Stretch 1 14 1.06960 0.00001 4 Stretch 2 4 1.38616 0.00000 @@ -5027,108 +5024,108 @@ task scf saddle # go for the TS 9*Stretch r 4 7 2.20000 0.00000 10 Stretch 4 5 1.51930 0.00018 11 Stretch 4 8 1.07019 0.00001 - 12 Stretch 5 10 1.07662 -0.00003 + 12 Stretch 5 10 1.07663 -0.00003 13 Stretch 5 15 1.09078 0.00001 14 Stretch 6 7 1.37445 0.00033 15 Stretch 6 12 1.07075 0.00005 - 16 Stretch 6 16 1.07376 0.00007 + 16 Stretch 6 16 1.07375 0.00007 17 Stretch 7 11 1.07075 0.00005 - 18 Stretch 7 17 1.07376 0.00007 - 19 Bend 1 2 4 109.27772 0.00003 - 20 Bend 1 2 13 125.11135 -0.00002 - 21 Bend 1 3 6 99.37286 -0.00002 - 22 Bend 1 3 5 106.69602 -0.00001 - 23 Bend 1 3 9 124.81576 0.00003 - 24 Bend 2 1 3 109.27772 0.00003 - 25 Bend 2 1 14 125.11135 -0.00002 - 26 Bend 2 4 7 99.37286 -0.00002 - 27 Bend 2 4 5 106.69602 -0.00001 - 28 Bend 2 4 8 124.81576 0.00003 + 18 Stretch 7 17 1.07375 0.00007 + 19 Bend 1 2 4 109.27755 0.00002 + 20 Bend 1 2 13 125.11179 -0.00002 + 21 Bend 1 3 6 99.37263 -0.00002 + 22 Bend 1 3 5 106.69628 -0.00001 + 23 Bend 1 3 9 124.81530 0.00003 + 24 Bend 2 1 3 109.27755 0.00002 + 25 Bend 2 1 14 125.11179 -0.00002 + 26 Bend 2 4 7 99.37263 -0.00002 + 27 Bend 2 4 5 106.69628 -0.00001 + 28 Bend 2 4 8 124.81530 0.00003 29 Bend 3 6 7 102.33137 -0.00002 - 30 Bend 3 6 12 96.01185 0.00002 - 31 Bend 3 6 16 92.16247 -0.00001 - 32 Bend 3 1 14 125.13601 -0.00001 - 33 Bend 3 5 4 99.20712 -0.00002 - 34 Bend 3 5 10 115.81591 -0.00001 - 35 Bend 3 5 15 107.88858 0.00001 + 30 Bend 3 6 12 96.01164 0.00002 + 31 Bend 3 6 16 92.16226 -0.00001 + 32 Bend 3 1 14 125.13572 -0.00001 + 33 Bend 3 5 4 99.20692 -0.00002 + 34 Bend 3 5 10 115.81599 -0.00001 + 35 Bend 3 5 15 107.88840 0.00001 36 Bend 4 7 6 102.33137 -0.00002 - 37 Bend 4 7 11 96.01185 0.00002 - 38 Bend 4 7 17 92.16247 -0.00001 - 39 Bend 4 2 13 125.13601 -0.00001 - 40 Bend 4 5 10 115.81591 -0.00001 - 41 Bend 4 5 15 107.88858 0.00001 - 42 Bend 5 3 6 89.22278 0.00003 - 43 Bend 5 3 9 123.05599 -0.00002 - 44 Bend 5 4 7 89.22278 0.00003 - 45 Bend 5 4 8 123.05599 -0.00002 - 46 Bend 6 3 9 103.32434 0.00000 - 47 Bend 6 7 11 120.49831 0.00002 - 48 Bend 6 7 17 120.11707 0.00002 - 49 Bend 7 4 8 103.32434 0.00000 - 50 Bend 7 6 12 120.49831 0.00002 - 51 Bend 7 6 16 120.11707 0.00002 - 52 Bend 10 5 15 109.48891 0.00001 - 53 Bend 11 7 17 115.04641 -0.00003 - 54 Bend 12 6 16 115.04641 -0.00003 - 55 Torsion 1 2 4 7 73.31889 0.00002 - 56 Torsion 1 2 4 5 -18.69577 0.00000 - 57 Torsion 1 2 4 8 -173.14669 0.00001 - 58 Torsion 1 3 6 7 67.75294 -0.00002 - 59 Torsion 1 3 6 12 -55.29863 -0.00003 - 60 Torsion 1 3 6 16 -170.76450 0.00000 - 61 Torsion 1 3 5 4 -27.83175 0.00001 - 62 Torsion 1 3 5 10 -152.47670 0.00005 - 63 Torsion 1 3 5 15 84.45874 0.00003 - 64 Torsion 2 1 3 6 -73.31889 -0.00002 - 65 Torsion 2 1 3 5 18.69577 0.00000 - 66 Torsion 2 1 3 9 173.14669 -0.00001 - 67 Torsion 2 4 7 6 -67.75294 0.00002 - 68 Torsion 2 4 7 11 55.29863 0.00003 - 69 Torsion 2 4 7 17 170.76450 0.00000 - 70 Torsion 2 4 5 3 27.83175 -0.00001 - 71 Torsion 2 4 5 10 152.47670 -0.00005 - 72 Torsion 2 4 5 15 -84.45874 -0.00003 + 37 Bend 4 7 11 96.01164 0.00002 + 38 Bend 4 7 17 92.16226 -0.00001 + 39 Bend 4 2 13 125.13572 -0.00001 + 40 Bend 4 5 10 115.81599 -0.00001 + 41 Bend 4 5 15 107.88840 0.00001 + 42 Bend 5 3 6 89.22300 0.00003 + 43 Bend 5 3 9 123.05589 -0.00002 + 44 Bend 5 4 7 89.22300 0.00003 + 45 Bend 5 4 8 123.05589 -0.00002 + 46 Bend 6 3 9 103.32500 0.00000 + 47 Bend 6 7 11 120.49748 0.00002 + 48 Bend 6 7 17 120.11772 0.00002 + 49 Bend 7 4 8 103.32500 0.00000 + 50 Bend 7 6 12 120.49748 0.00002 + 51 Bend 7 6 16 120.11772 0.00002 + 52 Bend 10 5 15 109.48922 0.00001 + 53 Bend 11 7 17 115.04678 -0.00003 + 54 Bend 12 6 16 115.04678 -0.00003 + 55 Torsion 1 2 4 7 73.31903 0.00002 + 56 Torsion 1 2 4 5 -18.69584 0.00000 + 57 Torsion 1 2 4 8 -173.14610 0.00001 + 58 Torsion 1 3 6 7 67.75320 -0.00002 + 59 Torsion 1 3 6 12 -55.29742 -0.00003 + 60 Torsion 1 3 6 16 -170.76362 0.00000 + 61 Torsion 1 3 5 4 -27.83183 0.00001 + 62 Torsion 1 3 5 10 -152.47678 0.00005 + 63 Torsion 1 3 5 15 84.45833 0.00003 + 64 Torsion 2 1 3 6 -73.31903 -0.00002 + 65 Torsion 2 1 3 5 18.69584 0.00000 + 66 Torsion 2 1 3 9 173.14610 -0.00001 + 67 Torsion 2 4 7 6 -67.75320 0.00002 + 68 Torsion 2 4 7 11 55.29742 0.00003 + 69 Torsion 2 4 7 17 170.76362 0.00000 + 70 Torsion 2 4 5 3 27.83183 -0.00001 + 71 Torsion 2 4 5 10 152.47678 -0.00005 + 72 Torsion 2 4 5 15 -84.45833 -0.00003 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.66599 -0.00002 - 75 Torsion 3 6 7 17 99.87286 -0.00002 + 74 Torsion 3 6 7 11 -104.66542 -0.00002 + 75 Torsion 3 6 7 17 99.87282 -0.00002 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.41371 0.00000 - 78 Torsion 3 5 4 7 -71.72202 0.00000 - 79 Torsion 3 5 4 8 -177.15833 -0.00001 - 80 Torsion 4 7 6 12 104.66599 0.00002 - 81 Torsion 4 7 6 16 -99.87286 0.00002 - 82 Torsion 4 2 1 14 -172.41371 0.00000 - 83 Torsion 4 5 3 6 71.72202 0.00000 - 84 Torsion 4 5 3 9 177.15833 0.00001 - 85 Torsion 5 3 6 7 -39.04330 -0.00001 - 86 Torsion 5 3 6 12 -162.09487 -0.00003 - 87 Torsion 5 3 6 16 82.43926 0.00000 - 88 Torsion 5 3 1 14 -168.89283 -0.00001 - 89 Torsion 5 4 7 6 39.04330 0.00001 - 90 Torsion 5 4 7 11 162.09487 0.00003 - 91 Torsion 5 4 7 17 -82.43926 0.00000 - 92 Torsion 5 4 2 13 168.89283 0.00001 - 93 Torsion 6 3 1 14 99.09251 -0.00003 - 94 Torsion 6 3 5 10 -52.92293 0.00003 - 95 Torsion 6 3 5 15 -175.98749 0.00001 - 96 Torsion 6 7 4 8 162.91853 -0.00001 - 97 Torsion 7 4 2 13 -99.09251 0.00003 - 98 Torsion 7 4 5 10 52.92293 -0.00003 - 99 Torsion 7 4 5 15 175.98749 -0.00001 - 100 Torsion 7 6 3 9 -162.91853 0.00001 - 101 Torsion 8 4 7 11 -74.02989 0.00001 - 102 Torsion 8 4 7 17 41.43598 -0.00002 - 103 Torsion 8 4 2 13 14.44190 0.00002 - 104 Torsion 8 4 5 10 -52.51337 -0.00004 - 105 Torsion 8 4 5 15 70.55118 -0.00002 - 106 Torsion 9 3 6 12 74.02989 -0.00001 - 107 Torsion 9 3 6 16 -41.43598 0.00002 - 108 Torsion 9 3 1 14 -14.44190 -0.00002 - 109 Torsion 9 3 5 10 52.51337 0.00004 - 110 Torsion 9 3 5 15 -70.55118 0.00002 + 77 Torsion 3 1 2 13 172.41345 0.00000 + 78 Torsion 3 5 4 7 -71.72178 0.00000 + 79 Torsion 3 5 4 8 -177.15902 -0.00001 + 80 Torsion 4 7 6 12 104.66542 0.00002 + 81 Torsion 4 7 6 16 -99.87282 0.00002 + 82 Torsion 4 2 1 14 -172.41345 0.00000 + 83 Torsion 4 5 3 6 71.72178 0.00000 + 84 Torsion 4 5 3 9 177.15902 0.00001 + 85 Torsion 5 3 6 7 -39.04333 -0.00001 + 86 Torsion 5 3 6 12 -162.09395 -0.00003 + 87 Torsion 5 3 6 16 82.43985 0.00000 + 88 Torsion 5 3 1 14 -168.89295 -0.00001 + 89 Torsion 5 4 7 6 39.04333 0.00001 + 90 Torsion 5 4 7 11 162.09395 0.00003 + 91 Torsion 5 4 7 17 -82.43985 0.00000 + 92 Torsion 5 4 2 13 168.89295 0.00001 + 93 Torsion 6 3 1 14 99.09217 -0.00003 + 94 Torsion 6 3 5 10 -52.92317 0.00003 + 95 Torsion 6 3 5 15 -175.98807 0.00001 + 96 Torsion 6 7 4 8 162.91862 -0.00001 + 97 Torsion 7 4 2 13 -99.09217 0.00003 + 98 Torsion 7 4 5 10 52.92317 -0.00003 + 99 Torsion 7 4 5 15 175.98807 -0.00001 + 100 Torsion 7 6 3 9 -162.91862 0.00001 + 101 Torsion 8 4 7 11 -74.03076 0.00001 + 102 Torsion 8 4 7 17 41.43544 -0.00002 + 103 Torsion 8 4 2 13 14.44270 0.00002 + 104 Torsion 8 4 5 10 -52.51406 -0.00004 + 105 Torsion 8 4 5 15 70.55083 -0.00002 + 106 Torsion 9 3 6 12 74.03076 -0.00001 + 107 Torsion 9 3 6 16 -41.43544 0.00002 + 108 Torsion 9 3 1 14 -14.44270 -0.00002 + 109 Torsion 9 3 5 10 52.51406 0.00004 + 110 Torsion 9 3 5 15 -70.55083 0.00002 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.46115 0.00000 - 113 Torsion 12 6 7 17 -155.46115 0.00000 + 112 Torsion 11 7 6 16 155.46176 0.00000 + 113 Torsion 12 6 7 17 -155.46176 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -5147,28 +5144,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 31.0s + Forming initial guess at 36.2s - Starting SCF solution at 31.0s + Starting SCF solution at 36.2s Final RHF results ------------------ - Total SCF energy = -269.270169438925 - One-electron energy = -951.239648486057 - Two-electron energy = 385.041721210416 - Nuclear repulsion energy = 296.927757836716 + Total SCF energy = -269.270169427471 + One-electron energy = -951.238728382683 + Two-electron energy = 385.041268802552 + Nuclear repulsion energy = 296.927290152660 - Time for solution = 0.5s + Time for solution = 0.8s Line search: @@ -5187,23 +5184,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.44718902 1.31869851 0.69936318 - 2 C 6.0000 -0.44718902 1.31869851 -0.69936318 - 3 C 6.0000 0.45231202 0.36833227 1.15687105 - 4 C 6.0000 0.45231202 0.36833227 -1.15687105 - 5 C 6.0000 1.38675824 0.05986912 0.00000000 - 6 C 6.0000 -0.68355714 -1.45623995 0.68704403 - 7 C 6.0000 -0.68355714 -1.45623995 -0.68704403 - 8 H 1.0000 0.72635652 0.22981674 -2.18202581 - 9 H 1.0000 0.72635652 0.22981674 2.18202581 - 10 H 1.0000 1.82572928 -0.92326818 0.00000000 - 11 H 1.0000 -1.56460340 -1.18218001 -1.22988488 - 12 H 1.0000 -1.56460340 -1.18218001 1.22988488 - 13 H 1.0000 -1.12684422 1.86975044 -1.31446876 - 14 H 1.0000 -1.12684422 1.86975044 1.31446876 - 15 H 1.0000 2.17841519 0.81040943 0.00000000 - 16 H 1.0000 0.00868724 -2.07596422 1.22487151 - 17 H 1.0000 0.00868724 -2.07596422 -1.22487151 + 1 C 6.0000 -0.44719292 1.31869610 0.69936578 + 2 C 6.0000 -0.44719292 1.31869610 -0.69936578 + 3 C 6.0000 0.45231310 0.36832564 1.15687525 + 4 C 6.0000 0.45231310 0.36832564 -1.15687525 + 5 C 6.0000 1.38676482 0.05987621 0.00000000 + 6 C 6.0000 -0.68356639 -1.45624042 0.68704922 + 7 C 6.0000 -0.68356639 -1.45624042 -0.68704922 + 8 H 1.0000 0.72636304 0.22979979 -2.18202930 + 9 H 1.0000 0.72636304 0.22979979 2.18202930 + 10 H 1.0000 1.82577243 -0.92324681 0.00000000 + 11 H 1.0000 -1.56460466 -1.18216812 -1.22989258 + 12 H 1.0000 -1.56460466 -1.18216812 1.22989258 + 13 H 1.0000 -1.12684558 1.86975395 -1.31447291 + 14 H 1.0000 -1.12684558 1.86975395 1.31447291 + 15 H 1.0000 2.17841030 0.81042784 0.00000000 + 16 H 1.0000 0.00867299 -2.07597658 1.22486858 + 17 H 1.0000 0.00867299 -2.07597658 -1.22486858 Atomic Mass ----------- @@ -5212,13 +5209,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9415610762 + Effective nuclear repulsion energy (a.u.) 296.9407324771 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5115044253 1.3203361756 0.0000000000 + 0.5113385237 1.3202231981 0.0000000000 Symmetry information -------------------- @@ -5247,28 +5244,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 31.9s + Forming initial guess at 37.5s - Starting SCF solution at 31.9s + Starting SCF solution at 37.5s Final RHF results ------------------ - Total SCF energy = -269.270169918735 - One-electron energy = -951.266965262334 - Two-electron energy = 385.055234267409 - Nuclear repulsion energy = 296.941561076191 + Total SCF energy = -269.270169908378 + One-electron energy = -951.265331481490 + Two-electron energy = 385.054429096046 + Nuclear repulsion energy = 296.940732477066 - Time for solution = 0.6s + Time for solution = 0.7s NWChem Gradients Module @@ -5280,28 +5277,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.845065 2.491979 1.321605 0.000012 0.000005 -0.000022 - 2 C -0.845065 2.491979 -1.321605 0.000012 0.000005 0.000022 - 3 C 0.854746 0.696047 2.186169 0.000689 0.001114 0.000275 - 4 C 0.854746 0.696047 -2.186169 0.000689 0.001114 -0.000275 - 5 C 2.620593 0.113136 0.000000 -0.000063 0.000209 0.000000 - 6 C -1.291736 -2.751894 1.298325 -0.000762 -0.001103 -0.000197 - 7 C -1.291736 -2.751894 -1.298325 -0.000762 -0.001103 0.000197 - 8 H 1.372615 0.434291 -4.123431 0.000043 0.000005 0.000020 - 9 H 1.372615 0.434291 4.123431 0.000043 0.000005 -0.000020 - 10 H 3.450128 -1.744724 0.000000 -0.000057 -0.000017 0.000000 - 11 H -2.956672 -2.233996 -2.324145 0.000065 -0.000064 0.000075 - 12 H -2.956672 -2.233996 2.324145 0.000065 -0.000064 -0.000075 - 13 H -2.129427 3.533316 -2.483986 -0.000014 -0.000019 0.000045 - 14 H -2.129427 3.533316 2.483986 -0.000014 -0.000019 -0.000045 - 15 H 4.116608 1.531452 0.000000 0.000113 -0.000086 0.000000 - 16 H 0.016417 -3.923004 2.314672 -0.000030 0.000009 -0.000122 - 17 H 0.016417 -3.923004 -2.314672 -0.000030 0.000009 0.000122 + 1 C -0.845072 2.491974 1.321610 0.000011 0.000006 -0.000019 + 2 C -0.845072 2.491974 -1.321610 0.000011 0.000006 0.000019 + 3 C 0.854748 0.696035 2.186177 0.000689 0.001112 0.000277 + 4 C 0.854748 0.696035 -2.186177 0.000689 0.001112 -0.000277 + 5 C 2.620606 0.113150 0.000000 -0.000064 0.000210 0.000000 + 6 C -1.291753 -2.751895 1.298335 -0.000762 -0.001102 -0.000188 + 7 C -1.291753 -2.751895 -1.298335 -0.000762 -0.001102 0.000188 + 8 H 1.372627 0.434259 -4.123437 0.000043 0.000004 0.000020 + 9 H 1.372627 0.434259 4.123437 0.000043 0.000004 -0.000020 + 10 H 3.450210 -1.744683 0.000000 -0.000055 -0.000015 0.000000 + 11 H -2.956674 -2.233974 -2.324160 0.000066 -0.000064 0.000075 + 12 H -2.956674 -2.233974 2.324160 0.000066 -0.000064 -0.000075 + 13 H -2.129429 3.533323 -2.483994 -0.000014 -0.000019 0.000046 + 14 H -2.129429 3.533323 2.483994 -0.000014 -0.000019 -0.000046 + 15 H 4.116599 1.531487 0.000000 0.000115 -0.000086 0.000000 + 16 H 0.016390 -3.923027 2.314666 -0.000030 0.000009 -0.000123 + 17 H 0.016390 -3.923027 -2.314666 -0.000030 0.000009 0.000123 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -269.27016992 -1.7D-06 0.00011 0.00003 0.00117 0.00333 33.3 +@ 10 -269.27016991 -1.7D-06 0.00011 0.00003 0.00118 0.00339 39.2 ok ok ok Internal coordinate gradient before constraints @@ -5319,119 +5316,119 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39873 0.00000 - 2 Stretch 1 3 1.38622 0.00002 - 3 Stretch 1 14 1.06955 -0.00003 - 4 Stretch 2 4 1.38622 0.00002 - 5 Stretch 2 13 1.06955 -0.00003 - 6*Stretch r 3 6 2.20000 0.00137 + 1 Stretch 1 2 1.39873 0.00001 + 2 Stretch 1 3 1.38623 0.00002 + 3 Stretch 1 14 1.06956 -0.00003 + 4 Stretch 2 4 1.38623 0.00002 + 5 Stretch 2 13 1.06956 -0.00003 + 6*Stretch r 3 6 2.20000 0.00136 7 Stretch 3 5 1.51878 0.00002 - 8 Stretch 3 9 1.07015 -0.00001 - 9*Stretch r 4 7 2.20000 0.00137 + 8 Stretch 3 9 1.07016 -0.00001 + 9*Stretch r 4 7 2.20000 0.00136 10 Stretch 4 5 1.51878 0.00002 - 11 Stretch 4 8 1.07015 -0.00001 + 11 Stretch 4 8 1.07016 -0.00001 12 Stretch 5 10 1.07669 -0.00001 - 13 Stretch 5 15 1.09089 0.00002 - 14 Stretch 6 7 1.37409 -0.00025 - 15 Stretch 6 12 1.07053 -0.00011 + 13 Stretch 5 15 1.09088 0.00002 + 14 Stretch 6 7 1.37410 -0.00025 + 15 Stretch 6 12 1.07052 -0.00011 16 Stretch 6 16 1.07355 -0.00009 - 17 Stretch 7 11 1.07053 -0.00011 + 17 Stretch 7 11 1.07052 -0.00011 18 Stretch 7 17 1.07355 -0.00009 - 19 Bend 1 2 4 109.27117 0.00002 - 20 Bend 1 2 13 125.10699 -0.00002 - 21 Bend 1 3 6 99.38578 0.00000 - 22 Bend 1 3 5 106.68329 -0.00003 - 23 Bend 1 3 9 124.82461 0.00003 - 24 Bend 2 1 3 109.27117 0.00002 - 25 Bend 2 1 14 125.10699 -0.00002 - 26 Bend 2 4 7 99.38578 0.00000 - 27 Bend 2 4 5 106.68329 -0.00003 - 28 Bend 2 4 8 124.82461 0.00003 - 29 Bend 3 6 7 102.33093 -0.00006 - 30 Bend 3 6 12 95.98749 0.00004 - 31 Bend 3 6 16 92.22626 0.00004 - 32 Bend 3 1 14 125.15250 0.00001 - 33 Bend 3 5 4 99.23058 0.00003 - 34 Bend 3 5 10 115.86793 -0.00001 - 35 Bend 3 5 15 107.86417 0.00000 - 36 Bend 4 7 6 102.33093 -0.00006 - 37 Bend 4 7 11 95.98749 0.00004 - 38 Bend 4 7 17 92.22626 0.00004 - 39 Bend 4 2 13 125.15250 0.00001 - 40 Bend 4 5 10 115.86793 -0.00001 - 41 Bend 4 5 15 107.86417 0.00000 - 42 Bend 5 3 6 89.22946 0.00006 - 43 Bend 5 3 9 123.08194 0.00000 - 44 Bend 5 4 7 89.22946 0.00006 - 45 Bend 5 4 8 123.08194 0.00000 - 46 Bend 6 3 9 103.26443 -0.00004 - 47 Bend 6 7 11 120.46941 0.00001 - 48 Bend 6 7 17 120.06475 -0.00002 - 49 Bend 7 4 8 103.26443 -0.00004 - 50 Bend 7 6 12 120.46941 0.00001 - 51 Bend 7 6 16 120.06475 -0.00002 - 52 Bend 10 5 15 109.41202 -0.00001 - 53 Bend 11 7 17 115.11471 0.00001 - 54 Bend 12 6 16 115.11471 0.00001 - 55 Torsion 1 2 4 7 73.31583 0.00006 - 56 Torsion 1 2 4 5 -18.70762 0.00001 - 57 Torsion 1 2 4 8 -173.21323 0.00002 - 58 Torsion 1 3 6 7 67.75607 0.00000 - 59 Torsion 1 3 6 12 -55.25679 -0.00001 - 60 Torsion 1 3 6 16 -170.79797 -0.00003 - 61 Torsion 1 3 5 4 -27.85874 0.00001 - 62 Torsion 1 3 5 10 -152.61197 0.00000 - 63 Torsion 1 3 5 15 84.40725 0.00002 - 64 Torsion 2 1 3 6 -73.31583 -0.00006 - 65 Torsion 2 1 3 5 18.70762 -0.00001 - 66 Torsion 2 1 3 9 173.21323 -0.00002 - 67 Torsion 2 4 7 6 -67.75607 0.00000 - 68 Torsion 2 4 7 11 55.25679 0.00001 - 69 Torsion 2 4 7 17 170.79797 0.00003 - 70 Torsion 2 4 5 3 27.85874 -0.00001 - 71 Torsion 2 4 5 10 152.61197 0.00000 - 72 Torsion 2 4 5 15 -84.40725 -0.00002 + 19 Bend 1 2 4 109.27114 0.00002 + 20 Bend 1 2 13 125.10701 -0.00002 + 21 Bend 1 3 6 99.38548 0.00000 + 22 Bend 1 3 5 106.68300 -0.00003 + 23 Bend 1 3 9 124.82519 0.00003 + 24 Bend 2 1 3 109.27114 0.00002 + 25 Bend 2 1 14 125.10701 -0.00002 + 26 Bend 2 4 7 99.38548 0.00000 + 27 Bend 2 4 5 106.68300 -0.00003 + 28 Bend 2 4 8 124.82519 0.00003 + 29 Bend 3 6 7 102.33090 -0.00006 + 30 Bend 3 6 12 95.98698 0.00004 + 31 Bend 3 6 16 92.22677 0.00004 + 32 Bend 3 1 14 125.15257 0.00001 + 33 Bend 3 5 4 99.23073 0.00003 + 34 Bend 3 5 10 115.86854 -0.00001 + 35 Bend 3 5 15 107.86415 0.00000 + 36 Bend 4 7 6 102.33090 -0.00006 + 37 Bend 4 7 11 95.98698 0.00004 + 38 Bend 4 7 17 92.22677 0.00004 + 39 Bend 4 2 13 125.15257 0.00001 + 40 Bend 4 5 10 115.86854 -0.00001 + 41 Bend 4 5 15 107.86415 0.00000 + 42 Bend 5 3 6 89.23019 0.00006 + 43 Bend 5 3 9 123.08159 0.00000 + 44 Bend 5 4 7 89.23019 0.00006 + 45 Bend 5 4 8 123.08159 0.00000 + 46 Bend 6 3 9 103.26415 -0.00004 + 47 Bend 6 7 11 120.46963 0.00001 + 48 Bend 6 7 17 120.06426 -0.00002 + 49 Bend 7 4 8 103.26415 -0.00004 + 50 Bend 7 6 12 120.46963 0.00001 + 51 Bend 7 6 16 120.06426 -0.00002 + 52 Bend 10 5 15 109.41078 -0.00001 + 53 Bend 11 7 17 115.11499 0.00001 + 54 Bend 12 6 16 115.11499 0.00001 + 55 Torsion 1 2 4 7 73.31599 0.00006 + 56 Torsion 1 2 4 5 -18.70808 0.00001 + 57 Torsion 1 2 4 8 -173.21341 0.00002 + 58 Torsion 1 3 6 7 67.75620 0.00000 + 59 Torsion 1 3 6 12 -55.25672 -0.00001 + 60 Torsion 1 3 6 16 -170.79821 -0.00003 + 61 Torsion 1 3 5 4 -27.85951 0.00001 + 62 Torsion 1 3 5 10 -152.61392 0.00000 + 63 Torsion 1 3 5 15 84.40651 0.00002 + 64 Torsion 2 1 3 6 -73.31599 -0.00006 + 65 Torsion 2 1 3 5 18.70808 -0.00001 + 66 Torsion 2 1 3 9 173.21341 -0.00002 + 67 Torsion 2 4 7 6 -67.75620 0.00000 + 68 Torsion 2 4 7 11 55.25672 0.00001 + 69 Torsion 2 4 7 17 170.79821 0.00003 + 70 Torsion 2 4 5 3 27.85951 -0.00001 + 71 Torsion 2 4 5 10 152.61392 0.00000 + 72 Torsion 2 4 5 15 -84.40651 -0.00002 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.62499 -0.00001 - 75 Torsion 3 6 7 17 99.93223 0.00000 + 74 Torsion 3 6 7 11 -104.62443 -0.00001 + 75 Torsion 3 6 7 17 99.93267 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.45946 0.00002 - 78 Torsion 3 5 4 7 -71.71009 -0.00003 - 79 Torsion 3 5 4 8 -177.08301 -0.00001 - 80 Torsion 4 7 6 12 104.62499 0.00001 - 81 Torsion 4 7 6 16 -99.93223 0.00000 - 82 Torsion 4 2 1 14 -172.45946 -0.00002 - 83 Torsion 4 5 3 6 71.71009 0.00003 - 84 Torsion 4 5 3 9 177.08301 0.00001 - 85 Torsion 5 3 6 7 -39.02885 0.00002 - 86 Torsion 5 3 6 12 -162.04171 0.00001 - 87 Torsion 5 3 6 16 82.41711 -0.00001 - 88 Torsion 5 3 1 14 -168.83716 0.00001 - 89 Torsion 5 4 7 6 39.02885 -0.00002 - 90 Torsion 5 4 7 11 162.04171 -0.00001 - 91 Torsion 5 4 7 17 -82.41711 0.00001 - 92 Torsion 5 4 2 13 168.83716 -0.00001 - 93 Torsion 6 3 1 14 99.13938 -0.00005 - 94 Torsion 6 3 5 10 -53.04314 0.00002 - 95 Torsion 6 3 5 15 -176.02392 0.00004 - 96 Torsion 6 7 4 8 162.92431 -0.00001 - 97 Torsion 7 4 2 13 -99.13938 0.00005 - 98 Torsion 7 4 5 10 53.04314 -0.00002 - 99 Torsion 7 4 5 15 176.02392 -0.00004 - 100 Torsion 7 6 3 9 -162.92431 0.00001 - 101 Torsion 8 4 7 11 -74.06283 -0.00001 - 102 Torsion 8 4 7 17 41.47835 0.00001 - 103 Torsion 8 4 2 13 14.33155 0.00001 - 104 Torsion 8 4 5 10 -52.32978 -0.00001 - 105 Torsion 8 4 5 15 70.65100 -0.00002 - 106 Torsion 9 3 6 12 74.06283 0.00001 - 107 Torsion 9 3 6 16 -41.47835 -0.00001 - 108 Torsion 9 3 1 14 -14.33155 -0.00001 - 109 Torsion 9 3 5 10 52.32978 0.00001 - 110 Torsion 9 3 5 15 -70.65100 0.00002 + 77 Torsion 3 1 2 13 172.45989 0.00002 + 78 Torsion 3 5 4 7 -71.70921 -0.00003 + 79 Torsion 3 5 4 8 -177.08222 -0.00001 + 80 Torsion 4 7 6 12 104.62443 0.00001 + 81 Torsion 4 7 6 16 -99.93267 0.00000 + 82 Torsion 4 2 1 14 -172.45989 -0.00002 + 83 Torsion 4 5 3 6 71.70921 0.00003 + 84 Torsion 4 5 3 9 177.08222 0.00001 + 85 Torsion 5 3 6 7 -39.02853 0.00002 + 86 Torsion 5 3 6 12 -162.04146 0.00001 + 87 Torsion 5 3 6 16 82.41705 -0.00001 + 88 Torsion 5 3 1 14 -168.83627 0.00001 + 89 Torsion 5 4 7 6 39.02853 -0.00002 + 90 Torsion 5 4 7 11 162.04146 -0.00001 + 91 Torsion 5 4 7 17 -82.41705 0.00001 + 92 Torsion 5 4 2 13 168.83627 -0.00001 + 93 Torsion 6 3 1 14 99.13966 -0.00005 + 94 Torsion 6 3 5 10 -53.04520 0.00002 + 95 Torsion 6 3 5 15 -176.02477 0.00004 + 96 Torsion 6 7 4 8 162.92379 -0.00001 + 97 Torsion 7 4 2 13 -99.13966 0.00005 + 98 Torsion 7 4 5 10 53.04520 -0.00002 + 99 Torsion 7 4 5 15 176.02477 -0.00004 + 100 Torsion 7 6 3 9 -162.92379 0.00001 + 101 Torsion 8 4 7 11 -74.06328 -0.00001 + 102 Torsion 8 4 7 17 41.47820 0.00001 + 103 Torsion 8 4 2 13 14.33094 0.00001 + 104 Torsion 8 4 5 10 -52.32780 -0.00001 + 105 Torsion 8 4 5 15 70.65176 -0.00002 + 106 Torsion 9 3 6 12 74.06328 0.00001 + 107 Torsion 9 3 6 16 -41.47820 -0.00001 + 108 Torsion 9 3 1 14 -14.33094 -0.00001 + 109 Torsion 9 3 5 10 52.32780 0.00001 + 110 Torsion 9 3 5 15 -70.65176 0.00002 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.44278 0.00000 - 113 Torsion 12 6 7 17 -155.44278 0.00000 + 112 Torsion 11 7 6 16 155.44291 0.00000 + 113 Torsion 12 6 7 17 -155.44291 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -5450,119 +5447,119 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39873 -0.00006 - 2 Stretch 1 3 1.38622 0.00000 - 3 Stretch 1 14 1.06955 -0.00003 - 4 Stretch 2 4 1.38622 0.00000 - 5 Stretch 2 13 1.06955 -0.00003 + 1 Stretch 1 2 1.39873 -0.00005 + 2 Stretch 1 3 1.38623 0.00000 + 3 Stretch 1 14 1.06956 -0.00003 + 4 Stretch 2 4 1.38623 0.00000 + 5 Stretch 2 13 1.06956 -0.00003 6*Stretch r 3 6 2.20000 0.00000 7 Stretch 3 5 1.51878 -0.00005 - 8 Stretch 3 9 1.07015 -0.00001 + 8 Stretch 3 9 1.07016 -0.00001 9*Stretch r 4 7 2.20000 0.00000 10 Stretch 4 5 1.51878 -0.00005 - 11 Stretch 4 8 1.07015 -0.00001 + 11 Stretch 4 8 1.07016 -0.00001 12 Stretch 5 10 1.07669 -0.00001 - 13 Stretch 5 15 1.09089 0.00002 - 14 Stretch 6 7 1.37409 -0.00010 - 15 Stretch 6 12 1.07053 -0.00011 + 13 Stretch 5 15 1.09088 0.00002 + 14 Stretch 6 7 1.37410 -0.00009 + 15 Stretch 6 12 1.07052 -0.00011 16 Stretch 6 16 1.07355 -0.00009 - 17 Stretch 7 11 1.07053 -0.00011 + 17 Stretch 7 11 1.07052 -0.00011 18 Stretch 7 17 1.07355 -0.00009 - 19 Bend 1 2 4 109.27117 0.00000 - 20 Bend 1 2 13 125.10699 -0.00002 - 21 Bend 1 3 6 99.38578 -0.00001 - 22 Bend 1 3 5 106.68329 0.00000 - 23 Bend 1 3 9 124.82461 0.00001 - 24 Bend 2 1 3 109.27117 0.00000 - 25 Bend 2 1 14 125.10699 -0.00002 - 26 Bend 2 4 7 99.38578 -0.00001 - 27 Bend 2 4 5 106.68329 0.00000 - 28 Bend 2 4 8 124.82461 0.00001 - 29 Bend 3 6 7 102.33093 0.00001 - 30 Bend 3 6 12 95.98749 0.00001 - 31 Bend 3 6 16 92.22626 0.00001 - 32 Bend 3 1 14 125.15250 0.00002 - 33 Bend 3 5 4 99.23058 0.00000 - 34 Bend 3 5 10 115.86793 -0.00001 - 35 Bend 3 5 15 107.86417 0.00002 - 36 Bend 4 7 6 102.33093 0.00001 - 37 Bend 4 7 11 95.98749 0.00001 - 38 Bend 4 7 17 92.22626 0.00001 - 39 Bend 4 2 13 125.15250 0.00002 - 40 Bend 4 5 10 115.86793 -0.00001 - 41 Bend 4 5 15 107.86417 0.00002 - 42 Bend 5 3 6 89.22946 0.00000 - 43 Bend 5 3 9 123.08194 -0.00001 - 44 Bend 5 4 7 89.22946 0.00000 - 45 Bend 5 4 8 123.08194 -0.00001 - 46 Bend 6 3 9 103.26443 0.00000 - 47 Bend 6 7 11 120.46941 0.00000 - 48 Bend 6 7 17 120.06475 -0.00003 - 49 Bend 7 4 8 103.26443 0.00000 - 50 Bend 7 6 12 120.46941 0.00000 - 51 Bend 7 6 16 120.06475 -0.00003 - 52 Bend 10 5 15 109.41202 -0.00001 - 53 Bend 11 7 17 115.11471 0.00002 - 54 Bend 12 6 16 115.11471 0.00002 - 55 Torsion 1 2 4 7 73.31583 0.00000 - 56 Torsion 1 2 4 5 -18.70762 0.00000 - 57 Torsion 1 2 4 8 -173.21323 0.00000 - 58 Torsion 1 3 6 7 67.75607 0.00000 - 59 Torsion 1 3 6 12 -55.25679 0.00000 - 60 Torsion 1 3 6 16 -170.79797 -0.00002 - 61 Torsion 1 3 5 4 -27.85874 -0.00001 - 62 Torsion 1 3 5 10 -152.61197 0.00002 - 63 Torsion 1 3 5 15 84.40725 0.00003 - 64 Torsion 2 1 3 6 -73.31583 0.00000 - 65 Torsion 2 1 3 5 18.70762 0.00000 - 66 Torsion 2 1 3 9 173.21323 0.00000 - 67 Torsion 2 4 7 6 -67.75607 0.00000 - 68 Torsion 2 4 7 11 55.25679 0.00000 - 69 Torsion 2 4 7 17 170.79797 0.00002 - 70 Torsion 2 4 5 3 27.85874 0.00001 - 71 Torsion 2 4 5 10 152.61197 -0.00002 - 72 Torsion 2 4 5 15 -84.40725 -0.00003 + 19 Bend 1 2 4 109.27114 0.00000 + 20 Bend 1 2 13 125.10701 -0.00002 + 21 Bend 1 3 6 99.38548 -0.00001 + 22 Bend 1 3 5 106.68300 0.00000 + 23 Bend 1 3 9 124.82519 0.00001 + 24 Bend 2 1 3 109.27114 0.00000 + 25 Bend 2 1 14 125.10701 -0.00002 + 26 Bend 2 4 7 99.38548 -0.00001 + 27 Bend 2 4 5 106.68300 0.00000 + 28 Bend 2 4 8 124.82519 0.00001 + 29 Bend 3 6 7 102.33090 0.00001 + 30 Bend 3 6 12 95.98698 0.00001 + 31 Bend 3 6 16 92.22677 0.00001 + 32 Bend 3 1 14 125.15257 0.00002 + 33 Bend 3 5 4 99.23073 0.00000 + 34 Bend 3 5 10 115.86854 -0.00001 + 35 Bend 3 5 15 107.86415 0.00002 + 36 Bend 4 7 6 102.33090 0.00001 + 37 Bend 4 7 11 95.98698 0.00001 + 38 Bend 4 7 17 92.22677 0.00001 + 39 Bend 4 2 13 125.15257 0.00002 + 40 Bend 4 5 10 115.86854 -0.00001 + 41 Bend 4 5 15 107.86415 0.00002 + 42 Bend 5 3 6 89.23019 0.00000 + 43 Bend 5 3 9 123.08159 -0.00001 + 44 Bend 5 4 7 89.23019 0.00000 + 45 Bend 5 4 8 123.08159 -0.00001 + 46 Bend 6 3 9 103.26415 0.00000 + 47 Bend 6 7 11 120.46963 0.00000 + 48 Bend 6 7 17 120.06426 -0.00003 + 49 Bend 7 4 8 103.26415 0.00000 + 50 Bend 7 6 12 120.46963 0.00000 + 51 Bend 7 6 16 120.06426 -0.00003 + 52 Bend 10 5 15 109.41078 -0.00002 + 53 Bend 11 7 17 115.11499 0.00002 + 54 Bend 12 6 16 115.11499 0.00002 + 55 Torsion 1 2 4 7 73.31599 0.00000 + 56 Torsion 1 2 4 5 -18.70808 0.00000 + 57 Torsion 1 2 4 8 -173.21341 0.00000 + 58 Torsion 1 3 6 7 67.75620 0.00000 + 59 Torsion 1 3 6 12 -55.25672 0.00000 + 60 Torsion 1 3 6 16 -170.79821 -0.00002 + 61 Torsion 1 3 5 4 -27.85951 -0.00001 + 62 Torsion 1 3 5 10 -152.61392 0.00001 + 63 Torsion 1 3 5 15 84.40651 0.00003 + 64 Torsion 2 1 3 6 -73.31599 0.00000 + 65 Torsion 2 1 3 5 18.70808 0.00000 + 66 Torsion 2 1 3 9 173.21341 0.00000 + 67 Torsion 2 4 7 6 -67.75620 0.00000 + 68 Torsion 2 4 7 11 55.25672 0.00000 + 69 Torsion 2 4 7 17 170.79821 0.00002 + 70 Torsion 2 4 5 3 27.85951 0.00001 + 71 Torsion 2 4 5 10 152.61392 -0.00001 + 72 Torsion 2 4 5 15 -84.40651 -0.00003 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.62499 -0.00002 - 75 Torsion 3 6 7 17 99.93223 0.00000 + 74 Torsion 3 6 7 11 -104.62443 -0.00002 + 75 Torsion 3 6 7 17 99.93267 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.45946 -0.00001 - 78 Torsion 3 5 4 7 -71.71009 0.00001 - 79 Torsion 3 5 4 8 -177.08301 0.00001 - 80 Torsion 4 7 6 12 104.62499 0.00002 - 81 Torsion 4 7 6 16 -99.93223 0.00000 - 82 Torsion 4 2 1 14 -172.45946 0.00001 - 83 Torsion 4 5 3 6 71.71009 -0.00001 - 84 Torsion 4 5 3 9 177.08301 -0.00001 - 85 Torsion 5 3 6 7 -39.02885 0.00000 - 86 Torsion 5 3 6 12 -162.04171 0.00000 - 87 Torsion 5 3 6 16 82.41711 -0.00002 - 88 Torsion 5 3 1 14 -168.83716 -0.00001 - 89 Torsion 5 4 7 6 39.02885 0.00000 - 90 Torsion 5 4 7 11 162.04171 0.00000 - 91 Torsion 5 4 7 17 -82.41711 0.00002 - 92 Torsion 5 4 2 13 168.83716 0.00001 - 93 Torsion 6 3 1 14 99.13938 -0.00001 - 94 Torsion 6 3 5 10 -53.04314 0.00001 - 95 Torsion 6 3 5 15 -176.02392 0.00002 - 96 Torsion 6 7 4 8 162.92431 -0.00002 - 97 Torsion 7 4 2 13 -99.13938 0.00001 - 98 Torsion 7 4 5 10 53.04314 -0.00001 - 99 Torsion 7 4 5 15 176.02392 -0.00002 - 100 Torsion 7 6 3 9 -162.92431 0.00002 - 101 Torsion 8 4 7 11 -74.06283 -0.00001 - 102 Torsion 8 4 7 17 41.47835 0.00001 - 103 Torsion 8 4 2 13 14.33155 0.00001 - 104 Torsion 8 4 5 10 -52.32978 -0.00001 - 105 Torsion 8 4 5 15 70.65100 -0.00002 - 106 Torsion 9 3 6 12 74.06283 0.00001 - 107 Torsion 9 3 6 16 -41.47835 -0.00001 - 108 Torsion 9 3 1 14 -14.33155 -0.00001 - 109 Torsion 9 3 5 10 52.32978 0.00001 - 110 Torsion 9 3 5 15 -70.65100 0.00002 + 77 Torsion 3 1 2 13 172.45989 0.00000 + 78 Torsion 3 5 4 7 -71.70921 0.00001 + 79 Torsion 3 5 4 8 -177.08222 0.00001 + 80 Torsion 4 7 6 12 104.62443 0.00002 + 81 Torsion 4 7 6 16 -99.93267 0.00000 + 82 Torsion 4 2 1 14 -172.45989 0.00000 + 83 Torsion 4 5 3 6 71.70921 -0.00001 + 84 Torsion 4 5 3 9 177.08222 -0.00001 + 85 Torsion 5 3 6 7 -39.02853 0.00000 + 86 Torsion 5 3 6 12 -162.04146 0.00000 + 87 Torsion 5 3 6 16 82.41705 -0.00002 + 88 Torsion 5 3 1 14 -168.83627 -0.00001 + 89 Torsion 5 4 7 6 39.02853 0.00000 + 90 Torsion 5 4 7 11 162.04146 0.00000 + 91 Torsion 5 4 7 17 -82.41705 0.00002 + 92 Torsion 5 4 2 13 168.83627 0.00001 + 93 Torsion 6 3 1 14 99.13966 -0.00001 + 94 Torsion 6 3 5 10 -53.04520 0.00001 + 95 Torsion 6 3 5 15 -176.02477 0.00002 + 96 Torsion 6 7 4 8 162.92379 -0.00002 + 97 Torsion 7 4 2 13 -99.13966 0.00001 + 98 Torsion 7 4 5 10 53.04520 -0.00001 + 99 Torsion 7 4 5 15 176.02477 -0.00002 + 100 Torsion 7 6 3 9 -162.92379 0.00002 + 101 Torsion 8 4 7 11 -74.06328 -0.00001 + 102 Torsion 8 4 7 17 41.47820 0.00001 + 103 Torsion 8 4 2 13 14.33094 0.00001 + 104 Torsion 8 4 5 10 -52.32780 -0.00001 + 105 Torsion 8 4 5 15 70.65176 -0.00002 + 106 Torsion 9 3 6 12 74.06328 0.00001 + 107 Torsion 9 3 6 16 -41.47820 -0.00001 + 108 Torsion 9 3 1 14 -14.33094 -0.00001 + 109 Torsion 9 3 5 10 52.32780 0.00001 + 110 Torsion 9 3 5 15 -70.65176 0.00002 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.44278 -0.00002 - 113 Torsion 12 6 7 17 -155.44278 0.00002 + 112 Torsion 11 7 6 16 155.44291 -0.00002 + 113 Torsion 12 6 7 17 -155.44291 0.00002 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -5581,33 +5578,33 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 33.4s + Forming initial guess at 39.3s - Starting SCF solution at 33.4s + Starting SCF solution at 39.3s Final RHF results ------------------ - Total SCF energy = -269.270170413807 - One-electron energy = -951.260937081018 - Two-electron energy = 385.052312365093 - Nuclear repulsion energy = 296.938454302118 + Total SCF energy = -269.270170400854 + One-electron energy = -951.259827858686 + Two-electron energy = 385.051766427039 + Nuclear repulsion energy = 296.937891030792 - Time for solution = 0.6s + Time for solution = 0.7s Line search: step= 1.00 grad=-6.7D-07 hess= 1.8D-07 energy= -269.270170 mode=downhill - new step= 1.90 predicted energy= -269.270171 + new step= 1.87 predicted energy= -269.270171 -------- Step 11 @@ -5621,23 +5618,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.44715035 1.31855242 0.69940286 - 2 C 6.0000 -0.44715035 1.31855242 -0.69940286 - 3 C 6.0000 0.45236214 0.36815216 1.15686743 - 4 C 6.0000 0.45236214 0.36815216 -1.15686743 - 5 C 6.0000 1.38671052 0.05967484 0.00000000 - 6 C 6.0000 -0.68339064 -1.45650146 0.68707514 - 7 C 6.0000 -0.68339064 -1.45650146 -0.68707514 - 8 H 1.0000 0.72576638 0.22958142 -2.18219407 - 9 H 1.0000 0.72576638 0.22958142 2.18219407 - 10 H 1.0000 1.82695853 -0.92293968 0.00000000 - 11 H 1.0000 -1.56451437 -1.18158058 -1.22980611 - 12 H 1.0000 -1.56451437 -1.18158058 1.22980611 - 13 H 1.0000 -1.12646379 1.86982655 -1.31479315 - 14 H 1.0000 -1.12646379 1.86982655 1.31479315 - 15 H 1.0000 2.17749500 0.81112146 0.00000000 - 16 H 1.0000 0.00842196 -2.07623985 1.22579259 - 17 H 1.0000 0.00842196 -2.07623985 -1.22579259 + 1 C 6.0000 -0.44715511 1.31854906 0.69940424 + 2 C 6.0000 -0.44715511 1.31854906 -0.69940424 + 3 C 6.0000 0.45236407 0.36815145 1.15686923 + 4 C 6.0000 0.45236407 0.36815145 -1.15686923 + 5 C 6.0000 1.38671794 0.05967597 0.00000000 + 6 C 6.0000 -0.68339779 -1.45649579 0.68707411 + 7 C 6.0000 -0.68339779 -1.45649579 -0.68707411 + 8 H 1.0000 0.72578562 0.22958283 -2.18219389 + 9 H 1.0000 0.72578562 0.22958283 2.18219389 + 10 H 1.0000 1.82696160 -0.92294232 0.00000000 + 11 H 1.0000 -1.56451759 -1.18157525 -1.22980685 + 12 H 1.0000 -1.56451759 -1.18157525 1.22980685 + 13 H 1.0000 -1.12647665 1.86981719 -1.31479517 + 14 H 1.0000 -1.12647665 1.86981719 1.31479517 + 15 H 1.0000 2.17750674 0.81111539 0.00000000 + 16 H 1.0000 0.00841768 -2.07623504 1.22578513 + 17 H 1.0000 0.00841768 -2.07623504 -1.22578513 Atomic Mass ----------- @@ -5646,13 +5643,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9356708091 + Effective nuclear repulsion energy (a.u.) 296.9354162482 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5158779178 1.3073943812 0.0000000000 + 0.5157592705 1.3074352609 0.0000000000 Symmetry information -------------------- @@ -5681,28 +5678,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 34.4s + Forming initial guess at 40.5s - Starting SCF solution at 34.4s + Starting SCF solution at 40.5s Final RHF results ------------------ - Total SCF energy = -269.270170551222 - One-electron energy = -951.255534651946 - Two-electron energy = 385.049693291649 - Nuclear repulsion energy = 296.935670809075 + Total SCF energy = -269.270170537525 + One-electron energy = -951.255033898592 + Two-electron energy = 385.049447112853 + Nuclear repulsion energy = 296.935416248214 - Time for solution = 0.5s + Time for solution = 0.8s NWChem Gradients Module @@ -5714,28 +5711,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.844992 2.491703 1.321680 -0.000004 -0.000007 0.000002 - 2 C -0.844992 2.491703 -1.321680 -0.000004 -0.000007 -0.000002 - 3 C 0.854840 0.695707 2.186162 0.000788 0.001119 0.000260 - 4 C 0.854840 0.695707 -2.186162 0.000788 0.001119 -0.000260 - 5 C 2.620503 0.112769 0.000000 -0.000179 0.000102 0.000000 - 6 C -1.291421 -2.752389 1.298384 -0.000650 -0.001095 -0.000277 - 7 C -1.291421 -2.752389 -1.298384 -0.000650 -0.001095 0.000277 - 8 H 1.371500 0.433846 -4.123749 -0.000023 0.000011 -0.000007 - 9 H 1.371500 0.433846 4.123749 -0.000023 0.000011 0.000007 - 10 H 3.452451 -1.744103 0.000000 0.000032 -0.000024 0.000000 - 11 H -2.956503 -2.232864 -2.323997 -0.000059 0.000010 -0.000027 - 12 H -2.956503 -2.232864 2.323997 -0.000059 0.000010 0.000027 - 13 H -2.128708 3.533460 -2.484599 -0.000022 0.000010 -0.000007 - 14 H -2.128708 3.533460 2.484599 -0.000022 0.000010 0.000007 - 15 H 4.114869 1.532797 0.000000 0.000044 -0.000073 0.000000 - 16 H 0.015915 -3.923524 2.316412 0.000022 -0.000051 0.000020 - 17 H 0.015915 -3.923524 -2.316412 0.000022 -0.000051 -0.000020 + 1 C -0.845001 2.491696 1.321682 -0.000004 -0.000007 0.000001 + 2 C -0.845001 2.491696 -1.321682 -0.000004 -0.000007 -0.000001 + 3 C 0.854844 0.695705 2.186166 0.000784 0.001117 0.000260 + 4 C 0.854844 0.695705 -2.186166 0.000784 0.001117 -0.000260 + 5 C 2.620517 0.112771 0.000000 -0.000176 0.000102 0.000000 + 6 C -1.291435 -2.752378 1.298382 -0.000650 -0.001091 -0.000278 + 7 C -1.291435 -2.752378 -1.298382 -0.000650 -0.001091 0.000278 + 8 H 1.371536 0.433849 -4.123748 -0.000022 0.000011 -0.000007 + 9 H 1.371536 0.433849 4.123748 -0.000022 0.000011 0.000007 + 10 H 3.452457 -1.744108 0.000000 0.000031 -0.000024 0.000000 + 11 H -2.956510 -2.232853 -2.323998 -0.000058 0.000009 -0.000027 + 12 H -2.956510 -2.232853 2.323998 -0.000058 0.000009 0.000027 + 13 H -2.128732 3.533442 -2.484603 -0.000022 0.000009 -0.000006 + 14 H -2.128732 3.533442 2.484603 -0.000022 0.000009 0.000006 + 15 H 4.114891 1.532786 0.000000 0.000044 -0.000073 0.000000 + 16 H 0.015907 -3.923515 2.316398 0.000022 -0.000051 0.000019 + 17 H 0.015907 -3.923515 -2.316398 0.000022 -0.000051 -0.000019 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -269.27017055 -6.3D-07 0.00007 0.00001 0.00072 0.00232 35.7 +@ 11 -269.27017054 -6.3D-07 0.00006 0.00001 0.00071 0.00225 42.2 ok ok ok Internal coordinate gradient before constraints @@ -5753,11 +5750,11 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39881 0.00006 + 1 Stretch 1 2 1.39881 0.00005 2 Stretch 1 3 1.38624 0.00003 - 3 Stretch 1 14 1.06961 0.00002 + 3 Stretch 1 14 1.06962 0.00002 4 Stretch 2 4 1.38624 0.00003 - 5 Stretch 2 13 1.06961 0.00002 + 5 Stretch 2 13 1.06962 0.00002 6*Stretch r 3 6 2.20000 0.00132 7 Stretch 3 5 1.51872 0.00005 8 Stretch 3 9 1.07016 0.00000 @@ -5765,107 +5762,107 @@ task scf saddle # go for the TS 10 Stretch 4 5 1.51872 0.00005 11 Stretch 4 8 1.07016 0.00000 12 Stretch 5 10 1.07673 0.00003 - 13 Stretch 5 15 1.09088 -0.00002 + 13 Stretch 5 15 1.09087 -0.00002 14 Stretch 6 7 1.37415 -0.00012 - 15 Stretch 6 12 1.07076 0.00007 + 15 Stretch 6 12 1.07075 0.00006 16 Stretch 6 16 1.07373 0.00005 - 17 Stretch 7 11 1.07076 0.00007 + 17 Stretch 7 11 1.07075 0.00006 18 Stretch 7 17 1.07373 0.00005 - 19 Bend 1 2 4 109.26903 0.00002 - 20 Bend 1 2 13 125.12333 -0.00001 - 21 Bend 1 3 6 99.39076 0.00002 - 22 Bend 1 3 5 106.68372 -0.00003 - 23 Bend 1 3 9 124.80120 0.00001 - 24 Bend 2 1 3 109.26903 0.00002 - 25 Bend 2 1 14 125.12333 -0.00001 - 26 Bend 2 4 7 99.39076 0.00002 - 27 Bend 2 4 5 106.68372 -0.00003 - 28 Bend 2 4 8 124.80120 0.00001 - 29 Bend 3 6 7 102.33000 -0.00008 - 30 Bend 3 6 12 95.94861 0.00003 - 31 Bend 3 6 16 92.23191 0.00004 - 32 Bend 3 1 14 125.14153 -0.00001 - 33 Bend 3 5 4 99.23548 0.00004 - 34 Bend 3 5 10 115.90695 0.00000 - 35 Bend 3 5 15 107.82208 -0.00002 - 36 Bend 4 7 6 102.33000 -0.00008 - 37 Bend 4 7 11 95.94861 0.00003 - 38 Bend 4 7 17 92.23191 0.00004 - 39 Bend 4 2 13 125.14153 -0.00001 - 40 Bend 4 5 10 115.90695 0.00000 - 41 Bend 4 5 15 107.82208 -0.00002 - 42 Bend 5 3 6 89.22551 0.00005 - 43 Bend 5 3 9 123.11685 0.00002 - 44 Bend 5 4 7 89.22551 0.00005 - 45 Bend 5 4 8 123.11685 0.00002 - 46 Bend 6 3 9 103.24368 -0.00005 - 47 Bend 6 7 11 120.45539 0.00001 - 48 Bend 6 7 17 120.11420 0.00000 - 49 Bend 7 4 8 103.24368 -0.00005 - 50 Bend 7 6 12 120.45539 0.00001 - 51 Bend 7 6 16 120.11420 0.00000 - 52 Bend 10 5 15 109.40470 -0.00001 - 53 Bend 11 7 17 115.09283 0.00000 - 54 Bend 12 6 16 115.09283 0.00000 - 55 Torsion 1 2 4 7 73.31537 0.00007 - 56 Torsion 1 2 4 5 -18.70549 0.00002 - 57 Torsion 1 2 4 8 -173.24803 0.00002 - 58 Torsion 1 3 6 7 67.75707 0.00000 - 59 Torsion 1 3 6 12 -55.22794 0.00000 - 60 Torsion 1 3 6 16 -170.74417 -0.00001 - 61 Torsion 1 3 5 4 -27.85733 0.00002 - 62 Torsion 1 3 5 10 -152.68302 -0.00001 - 63 Torsion 1 3 5 15 84.35169 0.00001 - 64 Torsion 2 1 3 6 -73.31537 -0.00007 - 65 Torsion 2 1 3 5 18.70549 -0.00002 - 66 Torsion 2 1 3 9 173.24803 -0.00002 - 67 Torsion 2 4 7 6 -67.75707 0.00000 - 68 Torsion 2 4 7 11 55.22794 0.00000 - 69 Torsion 2 4 7 17 170.74417 0.00001 - 70 Torsion 2 4 5 3 27.85733 -0.00002 - 71 Torsion 2 4 5 10 152.68302 0.00001 - 72 Torsion 2 4 5 15 -84.35169 -0.00001 + 19 Bend 1 2 4 109.26901 0.00002 + 20 Bend 1 2 13 125.12329 -0.00001 + 21 Bend 1 3 6 99.39021 0.00001 + 22 Bend 1 3 5 106.68385 -0.00003 + 23 Bend 1 3 9 124.80172 0.00001 + 24 Bend 2 1 3 109.26901 0.00002 + 25 Bend 2 1 14 125.12329 -0.00001 + 26 Bend 2 4 7 99.39021 0.00001 + 27 Bend 2 4 5 106.68385 -0.00003 + 28 Bend 2 4 8 124.80172 0.00001 + 29 Bend 3 6 7 102.33008 -0.00007 + 30 Bend 3 6 12 95.94871 0.00003 + 31 Bend 3 6 16 92.23166 0.00004 + 32 Bend 3 1 14 125.14155 -0.00001 + 33 Bend 3 5 4 99.23530 0.00004 + 34 Bend 3 5 10 115.90674 0.00000 + 35 Bend 3 5 15 107.82249 -0.00002 + 36 Bend 4 7 6 102.33008 -0.00007 + 37 Bend 4 7 11 95.94871 0.00003 + 38 Bend 4 7 17 92.23166 0.00004 + 39 Bend 4 2 13 125.14155 -0.00001 + 40 Bend 4 5 10 115.90674 0.00000 + 41 Bend 4 5 15 107.82249 -0.00002 + 42 Bend 5 3 6 89.22578 0.00005 + 43 Bend 5 3 9 123.11594 0.00002 + 44 Bend 5 4 7 89.22578 0.00005 + 45 Bend 5 4 8 123.11594 0.00002 + 46 Bend 6 3 9 103.24437 -0.00005 + 47 Bend 6 7 11 120.45557 0.00001 + 48 Bend 6 7 17 120.11383 0.00000 + 49 Bend 7 4 8 103.24437 -0.00005 + 50 Bend 7 6 12 120.45557 0.00001 + 51 Bend 7 6 16 120.11383 0.00000 + 52 Bend 10 5 15 109.40457 -0.00001 + 53 Bend 11 7 17 115.09304 0.00000 + 54 Bend 12 6 16 115.09304 0.00000 + 55 Torsion 1 2 4 7 73.31553 0.00007 + 56 Torsion 1 2 4 5 -18.70548 0.00002 + 57 Torsion 1 2 4 8 -173.24717 0.00002 + 58 Torsion 1 3 6 7 67.75724 0.00000 + 59 Torsion 1 3 6 12 -55.22802 0.00000 + 60 Torsion 1 3 6 16 -170.74444 -0.00001 + 61 Torsion 1 3 5 4 -27.85726 0.00002 + 62 Torsion 1 3 5 10 -152.68245 -0.00001 + 63 Torsion 1 3 5 15 84.35226 0.00001 + 64 Torsion 2 1 3 6 -73.31553 -0.00007 + 65 Torsion 2 1 3 5 18.70548 -0.00002 + 66 Torsion 2 1 3 9 173.24717 -0.00002 + 67 Torsion 2 4 7 6 -67.75724 0.00000 + 68 Torsion 2 4 7 11 55.22802 0.00000 + 69 Torsion 2 4 7 17 170.74444 0.00001 + 70 Torsion 2 4 5 3 27.85726 -0.00002 + 71 Torsion 2 4 5 10 152.68245 0.00001 + 72 Torsion 2 4 5 15 -84.35226 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.57160 0.00001 - 75 Torsion 3 6 7 17 99.95443 0.00000 + 74 Torsion 3 6 7 11 -104.57185 0.00001 + 75 Torsion 3 6 7 17 99.95406 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48420 0.00003 - 78 Torsion 3 5 4 7 -71.71552 -0.00005 - 79 Torsion 3 5 4 8 -177.06654 -0.00002 - 80 Torsion 4 7 6 12 104.57160 -0.00001 - 81 Torsion 4 7 6 16 -99.95443 0.00000 - 82 Torsion 4 2 1 14 -172.48420 -0.00003 - 83 Torsion 4 5 3 6 71.71552 0.00005 - 84 Torsion 4 5 3 9 177.06654 0.00002 - 85 Torsion 5 3 6 7 -39.02780 0.00002 - 86 Torsion 5 3 6 12 -162.01281 0.00002 - 87 Torsion 5 3 6 16 82.47096 0.00002 - 88 Torsion 5 3 1 14 -168.81200 0.00001 - 89 Torsion 5 4 7 6 39.02780 -0.00002 - 90 Torsion 5 4 7 11 162.01281 -0.00002 - 91 Torsion 5 4 7 17 -82.47096 -0.00002 - 92 Torsion 5 4 2 13 168.81200 -0.00001 - 93 Torsion 6 3 1 14 99.16713 -0.00005 - 94 Torsion 6 3 5 10 -53.11017 0.00002 - 95 Torsion 6 3 5 15 -176.07546 0.00004 - 96 Torsion 6 7 4 8 162.95543 0.00000 - 97 Torsion 7 4 2 13 -99.16713 0.00005 - 98 Torsion 7 4 5 10 53.11017 -0.00002 - 99 Torsion 7 4 5 15 176.07546 -0.00004 - 100 Torsion 7 6 3 9 -162.95543 0.00000 - 101 Torsion 8 4 7 11 -74.05955 0.00001 - 102 Torsion 8 4 7 17 41.45667 0.00001 - 103 Torsion 8 4 2 13 14.26947 0.00000 - 104 Torsion 8 4 5 10 -52.24085 0.00001 - 105 Torsion 8 4 5 15 70.72444 -0.00002 - 106 Torsion 9 3 6 12 74.05955 -0.00001 - 107 Torsion 9 3 6 16 -41.45667 -0.00001 - 108 Torsion 9 3 1 14 -14.26947 0.00000 - 109 Torsion 9 3 5 10 52.24085 -0.00001 - 110 Torsion 9 3 5 15 -70.72444 0.00002 + 77 Torsion 3 1 2 13 172.48385 0.00003 + 78 Torsion 3 5 4 7 -71.71510 -0.00005 + 79 Torsion 3 5 4 8 -177.06698 -0.00002 + 80 Torsion 4 7 6 12 104.57185 -0.00001 + 81 Torsion 4 7 6 16 -99.95406 0.00000 + 82 Torsion 4 2 1 14 -172.48385 -0.00003 + 83 Torsion 4 5 3 6 71.71510 0.00005 + 84 Torsion 4 5 3 9 177.06698 0.00002 + 85 Torsion 5 3 6 7 -39.02778 0.00002 + 86 Torsion 5 3 6 12 -162.01305 0.00002 + 87 Torsion 5 3 6 16 82.47054 0.00002 + 88 Torsion 5 3 1 14 -168.81237 0.00001 + 89 Torsion 5 4 7 6 39.02778 -0.00002 + 90 Torsion 5 4 7 11 162.01305 -0.00002 + 91 Torsion 5 4 7 17 -82.47054 -0.00002 + 92 Torsion 5 4 2 13 168.81237 -0.00001 + 93 Torsion 6 3 1 14 99.16663 -0.00005 + 94 Torsion 6 3 5 10 -53.11009 0.00002 + 95 Torsion 6 3 5 15 -176.07538 0.00004 + 96 Torsion 6 7 4 8 162.95465 0.00000 + 97 Torsion 7 4 2 13 -99.16663 0.00005 + 98 Torsion 7 4 5 10 53.11009 -0.00002 + 99 Torsion 7 4 5 15 176.07538 -0.00004 + 100 Torsion 7 6 3 9 -162.95465 0.00000 + 101 Torsion 8 4 7 11 -74.06009 0.00001 + 102 Torsion 8 4 7 17 41.45633 0.00001 + 103 Torsion 8 4 2 13 14.27067 0.00000 + 104 Torsion 8 4 5 10 -52.24179 0.00001 + 105 Torsion 8 4 5 15 70.72349 -0.00002 + 106 Torsion 9 3 6 12 74.06009 -0.00001 + 107 Torsion 9 3 6 16 -41.45633 -0.00001 + 108 Torsion 9 3 1 14 -14.27067 0.00000 + 109 Torsion 9 3 5 10 52.24179 -0.00001 + 110 Torsion 9 3 5 15 -70.72349 0.00002 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.47397 0.00001 - 113 Torsion 12 6 7 17 -155.47397 -0.00001 + 112 Torsion 11 7 6 16 155.47410 0.00001 + 113 Torsion 12 6 7 17 -155.47410 -0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -5886,9 +5883,9 @@ task scf saddle # go for the TS ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39881 0.00000 2 Stretch 1 3 1.38624 0.00001 - 3 Stretch 1 14 1.06961 0.00002 + 3 Stretch 1 14 1.06962 0.00002 4 Stretch 2 4 1.38624 0.00001 - 5 Stretch 2 13 1.06961 0.00002 + 5 Stretch 2 13 1.06962 0.00002 6*Stretch r 3 6 2.20000 0.00000 7 Stretch 3 5 1.51872 -0.00002 8 Stretch 3 9 1.07016 0.00000 @@ -5896,107 +5893,107 @@ task scf saddle # go for the TS 10 Stretch 4 5 1.51872 -0.00002 11 Stretch 4 8 1.07016 0.00000 12 Stretch 5 10 1.07673 0.00003 - 13 Stretch 5 15 1.09088 -0.00002 + 13 Stretch 5 15 1.09087 -0.00002 14 Stretch 6 7 1.37415 0.00003 - 15 Stretch 6 12 1.07076 0.00007 + 15 Stretch 6 12 1.07075 0.00006 16 Stretch 6 16 1.07373 0.00005 - 17 Stretch 7 11 1.07076 0.00007 + 17 Stretch 7 11 1.07075 0.00006 18 Stretch 7 17 1.07373 0.00005 - 19 Bend 1 2 4 109.26903 -0.00001 - 20 Bend 1 2 13 125.12333 0.00000 - 21 Bend 1 3 6 99.39076 0.00001 - 22 Bend 1 3 5 106.68372 0.00000 - 23 Bend 1 3 9 124.80120 -0.00001 - 24 Bend 2 1 3 109.26903 -0.00001 - 25 Bend 2 1 14 125.12333 0.00000 - 26 Bend 2 4 7 99.39076 0.00001 - 27 Bend 2 4 5 106.68372 0.00000 - 28 Bend 2 4 8 124.80120 -0.00001 - 29 Bend 3 6 7 102.33000 -0.00001 - 30 Bend 3 6 12 95.94861 0.00000 - 31 Bend 3 6 16 92.23191 0.00001 - 32 Bend 3 1 14 125.14153 0.00001 - 33 Bend 3 5 4 99.23548 0.00002 - 34 Bend 3 5 10 115.90695 0.00000 - 35 Bend 3 5 15 107.82208 0.00000 - 36 Bend 4 7 6 102.33000 -0.00001 - 37 Bend 4 7 11 95.94861 0.00000 - 38 Bend 4 7 17 92.23191 0.00001 - 39 Bend 4 2 13 125.14153 0.00001 - 40 Bend 4 5 10 115.90695 0.00000 - 41 Bend 4 5 15 107.82208 0.00000 - 42 Bend 5 3 6 89.22551 0.00000 - 43 Bend 5 3 9 123.11685 0.00001 - 44 Bend 5 4 7 89.22551 0.00000 - 45 Bend 5 4 8 123.11685 0.00001 - 46 Bend 6 3 9 103.24368 -0.00001 - 47 Bend 6 7 11 120.45539 0.00000 - 48 Bend 6 7 17 120.11420 -0.00001 - 49 Bend 7 4 8 103.24368 -0.00001 - 50 Bend 7 6 12 120.45539 0.00000 - 51 Bend 7 6 16 120.11420 -0.00001 - 52 Bend 10 5 15 109.40470 -0.00001 - 53 Bend 11 7 17 115.09283 0.00000 - 54 Bend 12 6 16 115.09283 0.00000 - 55 Torsion 1 2 4 7 73.31537 0.00001 - 56 Torsion 1 2 4 5 -18.70549 0.00001 - 57 Torsion 1 2 4 8 -173.24803 0.00000 - 58 Torsion 1 3 6 7 67.75707 0.00001 - 59 Torsion 1 3 6 12 -55.22794 0.00000 - 60 Torsion 1 3 6 16 -170.74417 0.00000 - 61 Torsion 1 3 5 4 -27.85733 0.00001 - 62 Torsion 1 3 5 10 -152.68302 0.00000 - 63 Torsion 1 3 5 15 84.35169 0.00001 - 64 Torsion 2 1 3 6 -73.31537 -0.00001 - 65 Torsion 2 1 3 5 18.70549 -0.00001 - 66 Torsion 2 1 3 9 173.24803 0.00000 - 67 Torsion 2 4 7 6 -67.75707 -0.00001 - 68 Torsion 2 4 7 11 55.22794 0.00000 - 69 Torsion 2 4 7 17 170.74417 0.00000 - 70 Torsion 2 4 5 3 27.85733 -0.00001 - 71 Torsion 2 4 5 10 152.68302 0.00000 - 72 Torsion 2 4 5 15 -84.35169 -0.00001 + 19 Bend 1 2 4 109.26901 0.00000 + 20 Bend 1 2 13 125.12329 0.00000 + 21 Bend 1 3 6 99.39021 0.00001 + 22 Bend 1 3 5 106.68385 0.00000 + 23 Bend 1 3 9 124.80172 -0.00001 + 24 Bend 2 1 3 109.26901 0.00000 + 25 Bend 2 1 14 125.12329 0.00000 + 26 Bend 2 4 7 99.39021 0.00001 + 27 Bend 2 4 5 106.68385 0.00000 + 28 Bend 2 4 8 124.80172 -0.00001 + 29 Bend 3 6 7 102.33008 -0.00001 + 30 Bend 3 6 12 95.94871 0.00000 + 31 Bend 3 6 16 92.23166 0.00001 + 32 Bend 3 1 14 125.14155 0.00001 + 33 Bend 3 5 4 99.23530 0.00002 + 34 Bend 3 5 10 115.90674 0.00000 + 35 Bend 3 5 15 107.82249 0.00000 + 36 Bend 4 7 6 102.33008 -0.00001 + 37 Bend 4 7 11 95.94871 0.00000 + 38 Bend 4 7 17 92.23166 0.00001 + 39 Bend 4 2 13 125.14155 0.00001 + 40 Bend 4 5 10 115.90674 0.00000 + 41 Bend 4 5 15 107.82249 0.00000 + 42 Bend 5 3 6 89.22578 0.00000 + 43 Bend 5 3 9 123.11594 0.00001 + 44 Bend 5 4 7 89.22578 0.00000 + 45 Bend 5 4 8 123.11594 0.00001 + 46 Bend 6 3 9 103.24437 -0.00001 + 47 Bend 6 7 11 120.45557 0.00000 + 48 Bend 6 7 17 120.11383 -0.00001 + 49 Bend 7 4 8 103.24437 -0.00001 + 50 Bend 7 6 12 120.45557 0.00000 + 51 Bend 7 6 16 120.11383 -0.00001 + 52 Bend 10 5 15 109.40457 -0.00001 + 53 Bend 11 7 17 115.09304 0.00000 + 54 Bend 12 6 16 115.09304 0.00000 + 55 Torsion 1 2 4 7 73.31553 0.00001 + 56 Torsion 1 2 4 5 -18.70548 0.00001 + 57 Torsion 1 2 4 8 -173.24717 0.00000 + 58 Torsion 1 3 6 7 67.75724 0.00001 + 59 Torsion 1 3 6 12 -55.22802 0.00000 + 60 Torsion 1 3 6 16 -170.74444 0.00000 + 61 Torsion 1 3 5 4 -27.85726 0.00001 + 62 Torsion 1 3 5 10 -152.68245 0.00000 + 63 Torsion 1 3 5 15 84.35226 0.00001 + 64 Torsion 2 1 3 6 -73.31553 -0.00001 + 65 Torsion 2 1 3 5 18.70548 -0.00001 + 66 Torsion 2 1 3 9 173.24717 0.00000 + 67 Torsion 2 4 7 6 -67.75724 -0.00001 + 68 Torsion 2 4 7 11 55.22802 0.00000 + 69 Torsion 2 4 7 17 170.74444 0.00000 + 70 Torsion 2 4 5 3 27.85726 -0.00001 + 71 Torsion 2 4 5 10 152.68245 0.00000 + 72 Torsion 2 4 5 15 -84.35226 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.57160 0.00000 - 75 Torsion 3 6 7 17 99.95443 0.00001 + 74 Torsion 3 6 7 11 -104.57185 0.00000 + 75 Torsion 3 6 7 17 99.95406 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48420 0.00000 - 78 Torsion 3 5 4 7 -71.71552 -0.00001 - 79 Torsion 3 5 4 8 -177.06654 0.00000 - 80 Torsion 4 7 6 12 104.57160 0.00000 - 81 Torsion 4 7 6 16 -99.95443 -0.00001 - 82 Torsion 4 2 1 14 -172.48420 0.00000 - 83 Torsion 4 5 3 6 71.71552 0.00001 - 84 Torsion 4 5 3 9 177.06654 0.00000 - 85 Torsion 5 3 6 7 -39.02780 0.00001 - 86 Torsion 5 3 6 12 -162.01281 0.00001 - 87 Torsion 5 3 6 16 82.47096 0.00000 - 88 Torsion 5 3 1 14 -168.81200 -0.00001 - 89 Torsion 5 4 7 6 39.02780 -0.00001 - 90 Torsion 5 4 7 11 162.01281 -0.00001 - 91 Torsion 5 4 7 17 -82.47096 0.00000 - 92 Torsion 5 4 2 13 168.81200 0.00001 - 93 Torsion 6 3 1 14 99.16713 -0.00001 - 94 Torsion 6 3 5 10 -53.11017 0.00000 - 95 Torsion 6 3 5 15 -176.07546 0.00002 - 96 Torsion 6 7 4 8 162.95543 0.00000 - 97 Torsion 7 4 2 13 -99.16713 0.00001 - 98 Torsion 7 4 5 10 53.11017 0.00000 - 99 Torsion 7 4 5 15 176.07546 -0.00002 - 100 Torsion 7 6 3 9 -162.95543 0.00000 - 101 Torsion 8 4 7 11 -74.05955 0.00000 - 102 Torsion 8 4 7 17 41.45667 0.00001 - 103 Torsion 8 4 2 13 14.26947 0.00000 - 104 Torsion 8 4 5 10 -52.24085 0.00001 - 105 Torsion 8 4 5 15 70.72444 -0.00001 - 106 Torsion 9 3 6 12 74.05955 0.00000 - 107 Torsion 9 3 6 16 -41.45667 -0.00001 - 108 Torsion 9 3 1 14 -14.26947 0.00000 - 109 Torsion 9 3 5 10 52.24085 -0.00001 - 110 Torsion 9 3 5 15 -70.72444 0.00001 + 77 Torsion 3 1 2 13 172.48385 0.00000 + 78 Torsion 3 5 4 7 -71.71510 -0.00001 + 79 Torsion 3 5 4 8 -177.06698 0.00000 + 80 Torsion 4 7 6 12 104.57185 0.00000 + 81 Torsion 4 7 6 16 -99.95406 -0.00001 + 82 Torsion 4 2 1 14 -172.48385 0.00000 + 83 Torsion 4 5 3 6 71.71510 0.00001 + 84 Torsion 4 5 3 9 177.06698 0.00000 + 85 Torsion 5 3 6 7 -39.02778 0.00001 + 86 Torsion 5 3 6 12 -162.01305 0.00001 + 87 Torsion 5 3 6 16 82.47054 0.00000 + 88 Torsion 5 3 1 14 -168.81237 -0.00001 + 89 Torsion 5 4 7 6 39.02778 -0.00001 + 90 Torsion 5 4 7 11 162.01305 -0.00001 + 91 Torsion 5 4 7 17 -82.47054 0.00000 + 92 Torsion 5 4 2 13 168.81237 0.00001 + 93 Torsion 6 3 1 14 99.16663 -0.00001 + 94 Torsion 6 3 5 10 -53.11009 0.00000 + 95 Torsion 6 3 5 15 -176.07538 0.00002 + 96 Torsion 6 7 4 8 162.95465 0.00000 + 97 Torsion 7 4 2 13 -99.16663 0.00001 + 98 Torsion 7 4 5 10 53.11009 0.00000 + 99 Torsion 7 4 5 15 176.07538 -0.00002 + 100 Torsion 7 6 3 9 -162.95465 0.00000 + 101 Torsion 8 4 7 11 -74.06009 0.00000 + 102 Torsion 8 4 7 17 41.45633 0.00001 + 103 Torsion 8 4 2 13 14.27067 0.00000 + 104 Torsion 8 4 5 10 -52.24179 0.00001 + 105 Torsion 8 4 5 15 70.72349 -0.00001 + 106 Torsion 9 3 6 12 74.06009 0.00000 + 107 Torsion 9 3 6 16 -41.45633 -0.00001 + 108 Torsion 9 3 1 14 -14.27067 0.00000 + 109 Torsion 9 3 5 10 52.24179 -0.00001 + 110 Torsion 9 3 5 15 -70.72349 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.47397 -0.00001 - 113 Torsion 12 6 7 17 -155.47397 0.00001 + 112 Torsion 11 7 6 16 155.47410 -0.00001 + 113 Torsion 12 6 7 17 -155.47410 0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -6015,33 +6012,33 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 35.8s + Forming initial guess at 42.3s - Starting SCF solution at 35.8s + Starting SCF solution at 42.4s Final RHF results ------------------ - Total SCF energy = -269.270170659440 - One-electron energy = -951.257030214902 - Two-electron energy = 385.050381191463 - Nuclear repulsion energy = 296.936478363998 + Total SCF energy = -269.270170644666 + One-electron energy = -951.256376399445 + Two-electron energy = 385.050060132849 + Nuclear repulsion energy = 296.936145621930 - Time for solution = 0.5s + Time for solution = 0.7s Line search: step= 1.00 grad=-1.5D-07 hess= 4.1D-08 energy= -269.270171 mode=downhill - new step= 1.83 predicted energy= -269.270171 + new step= 1.79 predicted energy= -269.270171 -------- Step 12 @@ -6055,23 +6052,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.44712722 1.31846169 0.69941373 - 2 C 6.0000 -0.44712722 1.31846169 -0.69941373 - 3 C 6.0000 0.45228180 0.36802453 1.15689065 - 4 C 6.0000 0.45228180 0.36802453 -1.15689065 - 5 C 6.0000 1.38683878 0.05963798 0.00000000 - 6 C 6.0000 -0.68350741 -1.45658546 0.68701700 - 7 C 6.0000 -0.68350741 -1.45658546 -0.68701700 - 8 H 1.0000 0.72571153 0.22933946 -2.18219805 - 9 H 1.0000 0.72571153 0.22933946 2.18219805 - 10 H 1.0000 1.82730980 -0.92278535 0.00000000 - 11 H 1.0000 -1.56440542 -1.18148922 -1.22976310 - 12 H 1.0000 -1.56440542 -1.18148922 1.22976310 - 13 H 1.0000 -1.12628651 1.86977366 -1.31485740 - 14 H 1.0000 -1.12628651 1.86977366 1.31485740 - 15 H 1.0000 2.17720593 0.81158439 0.00000000 - 16 H 1.0000 0.00826933 -2.07602421 1.22590169 - 17 H 1.0000 0.00826933 -2.07602421 -1.22590169 + 1 C 6.0000 -0.44713088 1.31845781 0.69941564 + 2 C 6.0000 -0.44713088 1.31845781 -0.69941564 + 3 C 6.0000 0.45228691 0.36802128 1.15689113 + 4 C 6.0000 0.45228691 0.36802128 -1.15689113 + 5 C 6.0000 1.38684196 0.05963762 0.00000000 + 6 C 6.0000 -0.68350779 -1.45658563 0.68701880 + 7 C 6.0000 -0.68350779 -1.45658563 -0.68701880 + 8 H 1.0000 0.72571561 0.22933862 -2.18220133 + 9 H 1.0000 0.72571561 0.22933862 2.18220133 + 10 H 1.0000 1.82733728 -0.92277984 0.00000000 + 11 H 1.0000 -1.56440927 -1.18147137 -1.22975923 + 12 H 1.0000 -1.56440927 -1.18147137 1.22975923 + 13 H 1.0000 -1.12629211 1.86976883 -1.31486589 + 14 H 1.0000 -1.12629211 1.86976883 1.31486589 + 15 H 1.0000 2.17720094 0.81158862 0.00000000 + 16 H 1.0000 0.00826080 -2.07603375 1.22591179 + 17 H 1.0000 0.00826080 -2.07603375 -1.22591179 Atomic Mass ----------- @@ -6080,13 +6077,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371525294 + Effective nuclear repulsion energy (a.u.) 296.9367249173 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5138020170 1.3013325539 0.0000000000 + 0.5138521579 1.3011908805 0.0000000000 Symmetry information -------------------- @@ -6115,28 +6112,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 36.7s + Forming initial guess at 43.5s - Starting SCF solution at 36.7s + Starting SCF solution at 43.5s Final RHF results ------------------ - Total SCF energy = -269.270170686318 - One-electron energy = -951.258277890084 - Two-electron energy = 385.050954674365 - Nuclear repulsion energy = 296.937152529401 + Total SCF energy = -269.270170670846 + One-electron energy = -951.257442587791 + Two-electron energy = 385.050546999691 + Nuclear repulsion energy = 296.936724917254 - Time for solution = 0.5s + Time for solution = 0.7s NWChem Gradients Module @@ -6148,28 +6145,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.844948 2.491531 1.321700 -0.000023 0.000007 0.000007 - 2 C -0.844948 2.491531 -1.321700 -0.000023 0.000007 -0.000007 - 3 C 0.854689 0.695466 2.186206 0.000701 0.001115 0.000296 - 4 C 0.854689 0.695466 -2.186206 0.000701 0.001115 -0.000296 - 5 C 2.620745 0.112699 0.000000 -0.000035 -0.000007 0.000000 - 6 C -1.291642 -2.752547 1.298274 -0.000682 -0.001113 -0.000285 - 7 C -1.291642 -2.752547 -1.298274 -0.000682 -0.001113 0.000285 - 8 H 1.371396 0.433389 -4.123756 -0.000012 0.000001 -0.000004 - 9 H 1.371396 0.433389 4.123756 -0.000012 0.000001 0.000004 - 10 H 3.453115 -1.743811 0.000000 0.000005 0.000026 0.000000 - 11 H -2.956298 -2.232691 -2.323915 0.000036 -0.000012 0.000011 - 12 H -2.956298 -2.232691 2.323915 0.000036 -0.000012 -0.000011 - 13 H -2.128373 3.533360 -2.484720 0.000012 -0.000011 0.000003 - 14 H -2.128373 3.533360 2.484720 0.000012 -0.000011 -0.000003 - 15 H 4.114323 1.533672 0.000000 0.000042 -0.000021 0.000000 - 16 H 0.015627 -3.923117 2.316618 -0.000037 0.000014 0.000001 - 17 H 0.015627 -3.923117 -2.316618 -0.000037 0.000014 -0.000001 + 1 C -0.844955 2.491524 1.321704 -0.000023 0.000006 0.000007 + 2 C -0.844955 2.491524 -1.321704 -0.000023 0.000006 -0.000007 + 3 C 0.854698 0.695459 2.186207 0.000702 0.001113 0.000294 + 4 C 0.854698 0.695459 -2.186207 0.000702 0.001113 -0.000294 + 5 C 2.620751 0.112699 0.000000 -0.000040 -0.000005 0.000000 + 6 C -1.291642 -2.752548 1.298277 -0.000679 -0.001110 -0.000285 + 7 C -1.291642 -2.752548 -1.298277 -0.000679 -0.001110 0.000285 + 8 H 1.371404 0.433387 -4.123763 -0.000013 0.000001 -0.000004 + 9 H 1.371404 0.433387 4.123763 -0.000013 0.000001 0.000004 + 10 H 3.453167 -1.743801 0.000000 0.000006 0.000024 0.000000 + 11 H -2.956305 -2.232657 -2.323908 0.000032 -0.000010 0.000009 + 12 H -2.956305 -2.232657 2.323908 0.000032 -0.000010 -0.000009 + 13 H -2.128383 3.533351 -2.484736 0.000011 -0.000010 0.000002 + 14 H -2.128383 3.533351 2.484736 0.000011 -0.000010 -0.000002 + 15 H 4.114313 1.533680 0.000000 0.000041 -0.000022 0.000000 + 16 H 0.015611 -3.923135 2.316637 -0.000035 0.000012 0.000003 + 17 H 0.015611 -3.923135 -2.316637 -0.000035 0.000012 -0.000003 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -269.27017069 -1.4D-07 0.00004 0.00001 0.00026 0.00087 38.0 +@ 12 -269.27017067 -1.3D-07 0.00003 0.00001 0.00027 0.00089 45.2 ok ok ok ok Internal coordinate gradient before constraints @@ -6188,118 +6185,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39883 0.00006 - 2 Stretch 1 3 1.38620 0.00002 + 2 Stretch 1 3 1.38621 0.00002 3 Stretch 1 14 1.06957 -0.00001 - 4 Stretch 2 4 1.38620 0.00002 + 4 Stretch 2 4 1.38621 0.00002 5 Stretch 2 13 1.06957 -0.00001 - 6*Stretch r 3 6 2.20000 0.00131 - 7 Stretch 3 5 1.51885 0.00008 - 8 Stretch 3 9 1.07016 0.00000 - 9*Stretch r 4 7 2.20000 0.00131 - 10 Stretch 4 5 1.51885 0.00008 - 11 Stretch 4 8 1.07016 0.00000 + 6*Stretch r 3 6 2.20000 0.00130 + 7 Stretch 3 5 1.51884 0.00008 + 8 Stretch 3 9 1.07017 0.00000 + 9*Stretch r 4 7 2.20000 0.00130 + 10 Stretch 4 5 1.51884 0.00008 + 11 Stretch 4 8 1.07017 0.00000 12 Stretch 5 10 1.07665 -0.00002 - 13 Stretch 5 15 1.09092 0.00002 - 14 Stretch 6 7 1.37403 -0.00015 - 15 Stretch 6 12 1.07062 -0.00004 + 13 Stretch 5 15 1.09092 0.00001 + 14 Stretch 6 7 1.37404 -0.00015 + 15 Stretch 6 12 1.07063 -0.00003 16 Stretch 6 16 1.07362 -0.00003 - 17 Stretch 7 11 1.07062 -0.00004 + 17 Stretch 7 11 1.07063 -0.00003 18 Stretch 7 17 1.07362 -0.00003 - 19 Bend 1 2 4 109.27012 0.00002 - 20 Bend 1 2 13 125.12863 0.00000 - 21 Bend 1 3 6 99.39231 0.00001 - 22 Bend 1 3 5 106.68249 -0.00003 - 23 Bend 1 3 9 124.80746 0.00001 - 24 Bend 2 1 3 109.27012 0.00002 - 25 Bend 2 1 14 125.12863 0.00000 - 26 Bend 2 4 7 99.39231 0.00001 - 27 Bend 2 4 5 106.68249 -0.00003 - 28 Bend 2 4 8 124.80746 0.00001 - 29 Bend 3 6 7 102.33217 -0.00006 - 30 Bend 3 6 12 95.93508 0.00002 - 31 Bend 3 6 16 92.21562 0.00003 - 32 Bend 3 1 14 125.13570 -0.00001 - 33 Bend 3 5 4 99.22687 0.00002 - 34 Bend 3 5 10 115.91269 0.00001 - 35 Bend 3 5 15 107.80853 -0.00001 - 36 Bend 4 7 6 102.33217 -0.00006 - 37 Bend 4 7 11 95.93508 0.00002 - 38 Bend 4 7 17 92.21562 0.00003 - 39 Bend 4 2 13 125.13570 -0.00001 - 40 Bend 4 5 10 115.91269 0.00001 - 41 Bend 4 5 15 107.80853 -0.00001 - 42 Bend 5 3 6 89.23149 0.00005 - 43 Bend 5 3 9 123.10931 0.00001 - 44 Bend 5 4 7 89.23149 0.00005 - 45 Bend 5 4 8 123.10931 0.00001 - 46 Bend 6 3 9 103.24141 -0.00004 - 47 Bend 6 7 11 120.46051 0.00001 - 48 Bend 6 7 17 120.12799 0.00001 - 49 Bend 7 4 8 103.24141 -0.00004 - 50 Bend 7 6 12 120.46051 0.00001 - 51 Bend 7 6 16 120.12799 0.00001 - 52 Bend 10 5 15 109.42384 0.00000 - 53 Bend 11 7 17 115.08463 -0.00001 - 54 Bend 12 6 16 115.08463 -0.00001 - 55 Torsion 1 2 4 7 73.31206 0.00006 - 56 Torsion 1 2 4 5 -18.71540 0.00001 - 57 Torsion 1 2 4 8 -173.25002 0.00002 - 58 Torsion 1 3 6 7 67.75487 -0.00001 - 59 Torsion 1 3 6 12 -55.23170 -0.00001 - 60 Torsion 1 3 6 16 -170.73622 0.00000 - 61 Torsion 1 3 5 4 -27.86991 0.00001 - 62 Torsion 1 3 5 10 -152.69969 -0.00001 - 63 Torsion 1 3 5 15 84.31656 0.00000 - 64 Torsion 2 1 3 6 -73.31206 -0.00006 - 65 Torsion 2 1 3 5 18.71540 -0.00001 - 66 Torsion 2 1 3 9 173.25002 -0.00002 - 67 Torsion 2 4 7 6 -67.75487 0.00001 - 68 Torsion 2 4 7 11 55.23170 0.00001 - 69 Torsion 2 4 7 17 170.73622 0.00000 - 70 Torsion 2 4 5 3 27.86991 -0.00001 - 71 Torsion 2 4 5 10 152.69969 0.00001 - 72 Torsion 2 4 5 15 -84.31656 0.00000 + 19 Bend 1 2 4 109.26999 0.00002 + 20 Bend 1 2 13 125.12889 0.00000 + 21 Bend 1 3 6 99.39194 0.00001 + 22 Bend 1 3 5 106.68259 -0.00003 + 23 Bend 1 3 9 124.80719 0.00001 + 24 Bend 2 1 3 109.26999 0.00002 + 25 Bend 2 1 14 125.12889 0.00000 + 26 Bend 2 4 7 99.39194 0.00001 + 27 Bend 2 4 5 106.68259 -0.00003 + 28 Bend 2 4 8 124.80719 0.00001 + 29 Bend 3 6 7 102.33213 -0.00006 + 30 Bend 3 6 12 95.93457 0.00002 + 31 Bend 3 6 16 92.21603 0.00003 + 32 Bend 3 1 14 125.13559 -0.00001 + 33 Bend 3 5 4 99.22705 0.00002 + 34 Bend 3 5 10 115.91327 0.00001 + 35 Bend 3 5 15 107.80828 -0.00001 + 36 Bend 4 7 6 102.33213 -0.00006 + 37 Bend 4 7 11 95.93457 0.00002 + 38 Bend 4 7 17 92.21603 0.00003 + 39 Bend 4 2 13 125.13559 -0.00001 + 40 Bend 4 5 10 115.91327 0.00001 + 41 Bend 4 5 15 107.80828 -0.00001 + 42 Bend 5 3 6 89.23167 0.00005 + 43 Bend 5 3 9 123.10954 0.00001 + 44 Bend 5 4 7 89.23167 0.00005 + 45 Bend 5 4 8 123.10954 0.00001 + 46 Bend 6 3 9 103.24151 -0.00004 + 47 Bend 6 7 11 120.46001 0.00001 + 48 Bend 6 7 17 120.12836 0.00001 + 49 Bend 7 4 8 103.24151 -0.00004 + 50 Bend 7 6 12 120.46001 0.00001 + 51 Bend 7 6 16 120.12836 0.00001 + 52 Bend 10 5 15 109.42300 0.00000 + 53 Bend 11 7 17 115.08482 -0.00001 + 54 Bend 12 6 16 115.08482 -0.00001 + 55 Torsion 1 2 4 7 73.31229 0.00006 + 56 Torsion 1 2 4 5 -18.71526 0.00001 + 57 Torsion 1 2 4 8 -173.25009 0.00002 + 58 Torsion 1 3 6 7 67.75513 -0.00001 + 59 Torsion 1 3 6 12 -55.23074 -0.00001 + 60 Torsion 1 3 6 16 -170.73545 0.00000 + 61 Torsion 1 3 5 4 -27.86978 0.00001 + 62 Torsion 1 3 5 10 -152.70071 -0.00001 + 63 Torsion 1 3 5 15 84.31643 0.00000 + 64 Torsion 2 1 3 6 -73.31229 -0.00006 + 65 Torsion 2 1 3 5 18.71526 -0.00001 + 66 Torsion 2 1 3 9 173.25009 -0.00002 + 67 Torsion 2 4 7 6 -67.75513 0.00001 + 68 Torsion 2 4 7 11 55.23074 0.00001 + 69 Torsion 2 4 7 17 170.73545 0.00000 + 70 Torsion 2 4 5 3 27.86978 -0.00001 + 71 Torsion 2 4 5 10 152.70071 0.00001 + 72 Torsion 2 4 5 15 -84.31643 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00001 - 75 Torsion 3 6 7 17 99.94070 0.00000 + 74 Torsion 3 6 7 11 -104.55764 0.00001 + 75 Torsion 3 6 7 17 99.94130 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48808 0.00002 - 78 Torsion 3 5 4 7 -71.70631 -0.00003 - 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55848 -0.00001 - 81 Torsion 4 7 6 16 -99.94070 0.00000 - 82 Torsion 4 2 1 14 -172.48808 -0.00002 - 83 Torsion 4 5 3 6 71.70631 0.00003 - 84 Torsion 4 5 3 9 177.05737 0.00002 - 85 Torsion 5 3 6 7 -39.02982 0.00001 - 86 Torsion 5 3 6 12 -162.01639 0.00001 - 87 Torsion 5 3 6 16 82.47910 0.00002 - 88 Torsion 5 3 1 14 -168.79718 0.00001 - 89 Torsion 5 4 7 6 39.02982 -0.00001 - 90 Torsion 5 4 7 11 162.01639 -0.00001 - 91 Torsion 5 4 7 17 -82.47910 -0.00002 - 92 Torsion 5 4 2 13 168.79718 -0.00001 - 93 Torsion 6 3 1 14 99.17537 -0.00004 - 94 Torsion 6 3 5 10 -53.12347 0.00001 - 95 Torsion 6 3 5 15 -176.10722 0.00002 - 96 Torsion 6 7 4 8 162.95096 0.00001 - 97 Torsion 7 4 2 13 -99.17537 0.00004 - 98 Torsion 7 4 5 10 53.12347 -0.00001 - 99 Torsion 7 4 5 15 176.10722 -0.00002 - 100 Torsion 7 6 3 9 -162.95096 -0.00001 - 101 Torsion 8 4 7 11 -74.06247 0.00001 - 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 - 106 Torsion 9 3 6 12 74.06247 -0.00001 - 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 77 Torsion 3 1 2 13 172.48825 0.00002 + 78 Torsion 3 5 4 7 -71.70611 -0.00003 + 79 Torsion 3 5 4 8 -177.05745 -0.00002 + 80 Torsion 4 7 6 12 104.55764 -0.00001 + 81 Torsion 4 7 6 16 -99.94130 0.00000 + 82 Torsion 4 2 1 14 -172.48825 -0.00002 + 83 Torsion 4 5 3 6 71.70611 0.00003 + 84 Torsion 4 5 3 9 177.05745 0.00002 + 85 Torsion 5 3 6 7 -39.02968 0.00001 + 86 Torsion 5 3 6 12 -162.01554 0.00001 + 87 Torsion 5 3 6 16 82.47974 0.00002 + 88 Torsion 5 3 1 14 -168.79711 0.00001 + 89 Torsion 5 4 7 6 39.02968 -0.00001 + 90 Torsion 5 4 7 11 162.01554 -0.00001 + 91 Torsion 5 4 7 17 -82.47974 -0.00002 + 92 Torsion 5 4 2 13 168.79711 -0.00001 + 93 Torsion 6 3 1 14 99.17534 -0.00004 + 94 Torsion 6 3 5 10 -53.12482 0.00001 + 95 Torsion 6 3 5 15 -176.10768 0.00002 + 96 Torsion 6 7 4 8 162.95112 0.00001 + 97 Torsion 7 4 2 13 -99.17534 0.00004 + 98 Torsion 7 4 5 10 53.12482 -0.00001 + 99 Torsion 7 4 5 15 176.10768 -0.00002 + 100 Torsion 7 6 3 9 -162.95112 -0.00001 + 101 Torsion 8 4 7 11 -74.06302 0.00001 + 102 Torsion 8 4 7 17 41.44170 0.00000 + 103 Torsion 8 4 2 13 14.26228 0.00000 + 104 Torsion 8 4 5 10 -52.22653 0.00000 + 105 Torsion 8 4 5 15 70.75634 -0.00001 + 106 Torsion 9 3 6 12 74.06302 -0.00001 + 107 Torsion 9 3 6 16 -41.44170 0.00000 + 108 Torsion 9 3 1 14 -14.26228 0.00000 + 109 Torsion 9 3 5 10 52.22653 0.00000 + 110 Torsion 9 3 5 15 -70.75634 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50083 0.00001 - 113 Torsion 12 6 7 17 -155.50083 -0.00001 + 112 Torsion 11 7 6 16 155.50107 0.00001 + 113 Torsion 12 6 7 17 -155.50107 -0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -6319,118 +6316,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39883 0.00001 - 2 Stretch 1 3 1.38620 0.00001 + 2 Stretch 1 3 1.38621 0.00001 3 Stretch 1 14 1.06957 -0.00001 - 4 Stretch 2 4 1.38620 0.00001 + 4 Stretch 2 4 1.38621 0.00001 5 Stretch 2 13 1.06957 -0.00001 6*Stretch r 3 6 2.20000 0.00000 - 7 Stretch 3 5 1.51885 0.00001 - 8 Stretch 3 9 1.07016 0.00000 + 7 Stretch 3 5 1.51884 0.00001 + 8 Stretch 3 9 1.07017 0.00000 9*Stretch r 4 7 2.20000 0.00000 - 10 Stretch 4 5 1.51885 0.00001 - 11 Stretch 4 8 1.07016 0.00000 + 10 Stretch 4 5 1.51884 0.00001 + 11 Stretch 4 8 1.07017 0.00000 12 Stretch 5 10 1.07665 -0.00002 - 13 Stretch 5 15 1.09092 0.00002 - 14 Stretch 6 7 1.37403 0.00000 - 15 Stretch 6 12 1.07062 -0.00004 + 13 Stretch 5 15 1.09092 0.00001 + 14 Stretch 6 7 1.37404 0.00000 + 15 Stretch 6 12 1.07063 -0.00003 16 Stretch 6 16 1.07362 -0.00003 - 17 Stretch 7 11 1.07062 -0.00004 + 17 Stretch 7 11 1.07063 -0.00003 18 Stretch 7 17 1.07362 -0.00003 - 19 Bend 1 2 4 109.27012 0.00000 - 20 Bend 1 2 13 125.12863 0.00000 - 21 Bend 1 3 6 99.39231 0.00000 - 22 Bend 1 3 5 106.68249 0.00000 - 23 Bend 1 3 9 124.80746 0.00000 - 24 Bend 2 1 3 109.27012 0.00000 - 25 Bend 2 1 14 125.12863 0.00000 - 26 Bend 2 4 7 99.39231 0.00000 - 27 Bend 2 4 5 106.68249 0.00000 - 28 Bend 2 4 8 124.80746 0.00000 - 29 Bend 3 6 7 102.33217 0.00000 - 30 Bend 3 6 12 95.93508 0.00000 - 31 Bend 3 6 16 92.21562 0.00000 - 32 Bend 3 1 14 125.13570 0.00000 - 33 Bend 3 5 4 99.22687 0.00000 - 34 Bend 3 5 10 115.91269 0.00000 - 35 Bend 3 5 15 107.80853 0.00001 - 36 Bend 4 7 6 102.33217 0.00000 - 37 Bend 4 7 11 95.93508 0.00000 - 38 Bend 4 7 17 92.21562 0.00000 - 39 Bend 4 2 13 125.13570 0.00000 - 40 Bend 4 5 10 115.91269 0.00000 - 41 Bend 4 5 15 107.80853 0.00001 - 42 Bend 5 3 6 89.23149 0.00000 - 43 Bend 5 3 9 123.10931 0.00000 - 44 Bend 5 4 7 89.23149 0.00000 - 45 Bend 5 4 8 123.10931 0.00000 - 46 Bend 6 3 9 103.24141 0.00000 - 47 Bend 6 7 11 120.46051 0.00000 - 48 Bend 6 7 17 120.12799 0.00001 - 49 Bend 7 4 8 103.24141 0.00000 - 50 Bend 7 6 12 120.46051 0.00000 - 51 Bend 7 6 16 120.12799 0.00001 - 52 Bend 10 5 15 109.42384 -0.00001 - 53 Bend 11 7 17 115.08463 -0.00001 - 54 Bend 12 6 16 115.08463 -0.00001 - 55 Torsion 1 2 4 7 73.31206 0.00000 - 56 Torsion 1 2 4 5 -18.71540 0.00000 - 57 Torsion 1 2 4 8 -173.25002 0.00000 - 58 Torsion 1 3 6 7 67.75487 0.00000 - 59 Torsion 1 3 6 12 -55.23170 0.00000 - 60 Torsion 1 3 6 16 -170.73622 0.00001 - 61 Torsion 1 3 5 4 -27.86991 0.00000 - 62 Torsion 1 3 5 10 -152.69969 0.00000 - 63 Torsion 1 3 5 15 84.31656 0.00001 - 64 Torsion 2 1 3 6 -73.31206 0.00000 - 65 Torsion 2 1 3 5 18.71540 0.00000 - 66 Torsion 2 1 3 9 173.25002 0.00000 - 67 Torsion 2 4 7 6 -67.75487 0.00000 - 68 Torsion 2 4 7 11 55.23170 0.00000 - 69 Torsion 2 4 7 17 170.73622 -0.00001 - 70 Torsion 2 4 5 3 27.86991 0.00000 - 71 Torsion 2 4 5 10 152.69969 0.00000 - 72 Torsion 2 4 5 15 -84.31656 -0.00001 + 19 Bend 1 2 4 109.26999 0.00000 + 20 Bend 1 2 13 125.12889 0.00000 + 21 Bend 1 3 6 99.39194 0.00000 + 22 Bend 1 3 5 106.68259 0.00000 + 23 Bend 1 3 9 124.80719 0.00000 + 24 Bend 2 1 3 109.26999 0.00000 + 25 Bend 2 1 14 125.12889 0.00000 + 26 Bend 2 4 7 99.39194 0.00000 + 27 Bend 2 4 5 106.68259 0.00000 + 28 Bend 2 4 8 124.80719 0.00000 + 29 Bend 3 6 7 102.33213 0.00000 + 30 Bend 3 6 12 95.93457 0.00000 + 31 Bend 3 6 16 92.21603 0.00000 + 32 Bend 3 1 14 125.13559 0.00000 + 33 Bend 3 5 4 99.22705 0.00000 + 34 Bend 3 5 10 115.91327 0.00000 + 35 Bend 3 5 15 107.80828 0.00001 + 36 Bend 4 7 6 102.33213 0.00000 + 37 Bend 4 7 11 95.93457 0.00000 + 38 Bend 4 7 17 92.21603 0.00000 + 39 Bend 4 2 13 125.13559 0.00000 + 40 Bend 4 5 10 115.91327 0.00000 + 41 Bend 4 5 15 107.80828 0.00001 + 42 Bend 5 3 6 89.23167 0.00000 + 43 Bend 5 3 9 123.10954 0.00000 + 44 Bend 5 4 7 89.23167 0.00000 + 45 Bend 5 4 8 123.10954 0.00000 + 46 Bend 6 3 9 103.24151 0.00000 + 47 Bend 6 7 11 120.46001 0.00000 + 48 Bend 6 7 17 120.12836 0.00001 + 49 Bend 7 4 8 103.24151 0.00000 + 50 Bend 7 6 12 120.46001 0.00000 + 51 Bend 7 6 16 120.12836 0.00001 + 52 Bend 10 5 15 109.42300 -0.00001 + 53 Bend 11 7 17 115.08482 -0.00001 + 54 Bend 12 6 16 115.08482 -0.00001 + 55 Torsion 1 2 4 7 73.31229 0.00000 + 56 Torsion 1 2 4 5 -18.71526 0.00000 + 57 Torsion 1 2 4 8 -173.25009 0.00000 + 58 Torsion 1 3 6 7 67.75513 0.00000 + 59 Torsion 1 3 6 12 -55.23074 0.00000 + 60 Torsion 1 3 6 16 -170.73545 0.00001 + 61 Torsion 1 3 5 4 -27.86978 0.00000 + 62 Torsion 1 3 5 10 -152.70071 0.00000 + 63 Torsion 1 3 5 15 84.31643 0.00001 + 64 Torsion 2 1 3 6 -73.31229 0.00000 + 65 Torsion 2 1 3 5 18.71526 0.00000 + 66 Torsion 2 1 3 9 173.25009 0.00000 + 67 Torsion 2 4 7 6 -67.75513 0.00000 + 68 Torsion 2 4 7 11 55.23074 0.00000 + 69 Torsion 2 4 7 17 170.73545 -0.00001 + 70 Torsion 2 4 5 3 27.86978 0.00000 + 71 Torsion 2 4 5 10 152.70071 0.00000 + 72 Torsion 2 4 5 15 -84.31643 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00000 - 75 Torsion 3 6 7 17 99.94070 0.00001 + 74 Torsion 3 6 7 11 -104.55764 0.00000 + 75 Torsion 3 6 7 17 99.94130 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48808 0.00000 - 78 Torsion 3 5 4 7 -71.70631 0.00000 - 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55848 0.00000 - 81 Torsion 4 7 6 16 -99.94070 -0.00001 - 82 Torsion 4 2 1 14 -172.48808 0.00000 - 83 Torsion 4 5 3 6 71.70631 0.00000 - 84 Torsion 4 5 3 9 177.05737 0.00000 - 85 Torsion 5 3 6 7 -39.02982 0.00000 - 86 Torsion 5 3 6 12 -162.01639 0.00000 - 87 Torsion 5 3 6 16 82.47910 0.00000 - 88 Torsion 5 3 1 14 -168.79718 0.00000 - 89 Torsion 5 4 7 6 39.02982 0.00000 - 90 Torsion 5 4 7 11 162.01639 0.00000 - 91 Torsion 5 4 7 17 -82.47910 0.00000 - 92 Torsion 5 4 2 13 168.79718 0.00000 - 93 Torsion 6 3 1 14 99.17537 0.00000 - 94 Torsion 6 3 5 10 -53.12347 0.00000 - 95 Torsion 6 3 5 15 -176.10722 0.00001 - 96 Torsion 6 7 4 8 162.95096 0.00000 - 97 Torsion 7 4 2 13 -99.17537 0.00000 - 98 Torsion 7 4 5 10 53.12347 0.00000 - 99 Torsion 7 4 5 15 176.10722 -0.00001 - 100 Torsion 7 6 3 9 -162.95096 0.00000 - 101 Torsion 8 4 7 11 -74.06247 0.00000 - 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 - 106 Torsion 9 3 6 12 74.06247 0.00000 - 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 77 Torsion 3 1 2 13 172.48825 0.00000 + 78 Torsion 3 5 4 7 -71.70611 0.00000 + 79 Torsion 3 5 4 8 -177.05745 0.00000 + 80 Torsion 4 7 6 12 104.55764 0.00000 + 81 Torsion 4 7 6 16 -99.94130 -0.00001 + 82 Torsion 4 2 1 14 -172.48825 0.00000 + 83 Torsion 4 5 3 6 71.70611 0.00000 + 84 Torsion 4 5 3 9 177.05745 0.00000 + 85 Torsion 5 3 6 7 -39.02968 0.00000 + 86 Torsion 5 3 6 12 -162.01554 0.00000 + 87 Torsion 5 3 6 16 82.47974 0.00000 + 88 Torsion 5 3 1 14 -168.79711 0.00000 + 89 Torsion 5 4 7 6 39.02968 0.00000 + 90 Torsion 5 4 7 11 162.01554 0.00000 + 91 Torsion 5 4 7 17 -82.47974 0.00000 + 92 Torsion 5 4 2 13 168.79711 0.00000 + 93 Torsion 6 3 1 14 99.17534 0.00000 + 94 Torsion 6 3 5 10 -53.12482 0.00000 + 95 Torsion 6 3 5 15 -176.10768 0.00001 + 96 Torsion 6 7 4 8 162.95112 0.00000 + 97 Torsion 7 4 2 13 -99.17534 0.00000 + 98 Torsion 7 4 5 10 53.12482 0.00000 + 99 Torsion 7 4 5 15 176.10768 -0.00001 + 100 Torsion 7 6 3 9 -162.95112 0.00000 + 101 Torsion 8 4 7 11 -74.06302 0.00000 + 102 Torsion 8 4 7 17 41.44170 0.00000 + 103 Torsion 8 4 2 13 14.26228 0.00000 + 104 Torsion 8 4 5 10 -52.22653 0.00000 + 105 Torsion 8 4 5 15 70.75634 -0.00001 + 106 Torsion 9 3 6 12 74.06302 0.00000 + 107 Torsion 9 3 6 16 -41.44170 0.00000 + 108 Torsion 9 3 1 14 -14.26228 0.00000 + 109 Torsion 9 3 5 10 52.22653 0.00000 + 110 Torsion 9 3 5 15 -70.75634 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50083 0.00000 - 113 Torsion 12 6 7 17 -155.50083 0.00000 + 112 Torsion 11 7 6 16 155.50107 0.00000 + 113 Torsion 12 6 7 17 -155.50107 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -6442,7 +6439,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -269.27017069 -1.4D-07 0.00004 0.00001 0.00026 0.00087 38.0 +@ 12 -269.27017067 -1.3D-07 0.00003 0.00001 0.00027 0.00089 45.2 ok ok ok ok Internal coordinate gradient before constraints @@ -6461,118 +6458,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39883 0.00006 - 2 Stretch 1 3 1.38620 0.00002 + 2 Stretch 1 3 1.38621 0.00002 3 Stretch 1 14 1.06957 -0.00001 - 4 Stretch 2 4 1.38620 0.00002 + 4 Stretch 2 4 1.38621 0.00002 5 Stretch 2 13 1.06957 -0.00001 - 6*Stretch r 3 6 2.20000 0.00131 - 7 Stretch 3 5 1.51885 0.00008 - 8 Stretch 3 9 1.07016 0.00000 - 9*Stretch r 4 7 2.20000 0.00131 - 10 Stretch 4 5 1.51885 0.00008 - 11 Stretch 4 8 1.07016 0.00000 + 6*Stretch r 3 6 2.20000 0.00130 + 7 Stretch 3 5 1.51884 0.00008 + 8 Stretch 3 9 1.07017 0.00000 + 9*Stretch r 4 7 2.20000 0.00130 + 10 Stretch 4 5 1.51884 0.00008 + 11 Stretch 4 8 1.07017 0.00000 12 Stretch 5 10 1.07665 -0.00002 - 13 Stretch 5 15 1.09092 0.00002 - 14 Stretch 6 7 1.37403 -0.00015 - 15 Stretch 6 12 1.07062 -0.00004 + 13 Stretch 5 15 1.09092 0.00001 + 14 Stretch 6 7 1.37404 -0.00015 + 15 Stretch 6 12 1.07063 -0.00003 16 Stretch 6 16 1.07362 -0.00003 - 17 Stretch 7 11 1.07062 -0.00004 + 17 Stretch 7 11 1.07063 -0.00003 18 Stretch 7 17 1.07362 -0.00003 - 19 Bend 1 2 4 109.27012 0.00002 - 20 Bend 1 2 13 125.12863 0.00000 - 21 Bend 1 3 6 99.39231 0.00001 - 22 Bend 1 3 5 106.68249 -0.00003 - 23 Bend 1 3 9 124.80746 0.00001 - 24 Bend 2 1 3 109.27012 0.00002 - 25 Bend 2 1 14 125.12863 0.00000 - 26 Bend 2 4 7 99.39231 0.00001 - 27 Bend 2 4 5 106.68249 -0.00003 - 28 Bend 2 4 8 124.80746 0.00001 - 29 Bend 3 6 7 102.33217 -0.00006 - 30 Bend 3 6 12 95.93508 0.00002 - 31 Bend 3 6 16 92.21562 0.00003 - 32 Bend 3 1 14 125.13570 -0.00001 - 33 Bend 3 5 4 99.22687 0.00002 - 34 Bend 3 5 10 115.91269 0.00001 - 35 Bend 3 5 15 107.80853 -0.00001 - 36 Bend 4 7 6 102.33217 -0.00006 - 37 Bend 4 7 11 95.93508 0.00002 - 38 Bend 4 7 17 92.21562 0.00003 - 39 Bend 4 2 13 125.13570 -0.00001 - 40 Bend 4 5 10 115.91269 0.00001 - 41 Bend 4 5 15 107.80853 -0.00001 - 42 Bend 5 3 6 89.23149 0.00005 - 43 Bend 5 3 9 123.10931 0.00001 - 44 Bend 5 4 7 89.23149 0.00005 - 45 Bend 5 4 8 123.10931 0.00001 - 46 Bend 6 3 9 103.24141 -0.00004 - 47 Bend 6 7 11 120.46051 0.00001 - 48 Bend 6 7 17 120.12799 0.00001 - 49 Bend 7 4 8 103.24141 -0.00004 - 50 Bend 7 6 12 120.46051 0.00001 - 51 Bend 7 6 16 120.12799 0.00001 - 52 Bend 10 5 15 109.42384 0.00000 - 53 Bend 11 7 17 115.08463 -0.00001 - 54 Bend 12 6 16 115.08463 -0.00001 - 55 Torsion 1 2 4 7 73.31206 0.00006 - 56 Torsion 1 2 4 5 -18.71540 0.00001 - 57 Torsion 1 2 4 8 -173.25002 0.00002 - 58 Torsion 1 3 6 7 67.75487 -0.00001 - 59 Torsion 1 3 6 12 -55.23170 -0.00001 - 60 Torsion 1 3 6 16 -170.73622 0.00000 - 61 Torsion 1 3 5 4 -27.86991 0.00001 - 62 Torsion 1 3 5 10 -152.69969 -0.00001 - 63 Torsion 1 3 5 15 84.31656 0.00000 - 64 Torsion 2 1 3 6 -73.31206 -0.00006 - 65 Torsion 2 1 3 5 18.71540 -0.00001 - 66 Torsion 2 1 3 9 173.25002 -0.00002 - 67 Torsion 2 4 7 6 -67.75487 0.00001 - 68 Torsion 2 4 7 11 55.23170 0.00001 - 69 Torsion 2 4 7 17 170.73622 0.00000 - 70 Torsion 2 4 5 3 27.86991 -0.00001 - 71 Torsion 2 4 5 10 152.69969 0.00001 - 72 Torsion 2 4 5 15 -84.31656 0.00000 + 19 Bend 1 2 4 109.26999 0.00002 + 20 Bend 1 2 13 125.12889 0.00000 + 21 Bend 1 3 6 99.39194 0.00001 + 22 Bend 1 3 5 106.68259 -0.00003 + 23 Bend 1 3 9 124.80719 0.00001 + 24 Bend 2 1 3 109.26999 0.00002 + 25 Bend 2 1 14 125.12889 0.00000 + 26 Bend 2 4 7 99.39194 0.00001 + 27 Bend 2 4 5 106.68259 -0.00003 + 28 Bend 2 4 8 124.80719 0.00001 + 29 Bend 3 6 7 102.33213 -0.00006 + 30 Bend 3 6 12 95.93457 0.00002 + 31 Bend 3 6 16 92.21603 0.00003 + 32 Bend 3 1 14 125.13559 -0.00001 + 33 Bend 3 5 4 99.22705 0.00002 + 34 Bend 3 5 10 115.91327 0.00001 + 35 Bend 3 5 15 107.80828 -0.00001 + 36 Bend 4 7 6 102.33213 -0.00006 + 37 Bend 4 7 11 95.93457 0.00002 + 38 Bend 4 7 17 92.21603 0.00003 + 39 Bend 4 2 13 125.13559 -0.00001 + 40 Bend 4 5 10 115.91327 0.00001 + 41 Bend 4 5 15 107.80828 -0.00001 + 42 Bend 5 3 6 89.23167 0.00005 + 43 Bend 5 3 9 123.10954 0.00001 + 44 Bend 5 4 7 89.23167 0.00005 + 45 Bend 5 4 8 123.10954 0.00001 + 46 Bend 6 3 9 103.24151 -0.00004 + 47 Bend 6 7 11 120.46001 0.00001 + 48 Bend 6 7 17 120.12836 0.00001 + 49 Bend 7 4 8 103.24151 -0.00004 + 50 Bend 7 6 12 120.46001 0.00001 + 51 Bend 7 6 16 120.12836 0.00001 + 52 Bend 10 5 15 109.42300 0.00000 + 53 Bend 11 7 17 115.08482 -0.00001 + 54 Bend 12 6 16 115.08482 -0.00001 + 55 Torsion 1 2 4 7 73.31229 0.00006 + 56 Torsion 1 2 4 5 -18.71526 0.00001 + 57 Torsion 1 2 4 8 -173.25009 0.00002 + 58 Torsion 1 3 6 7 67.75513 -0.00001 + 59 Torsion 1 3 6 12 -55.23074 -0.00001 + 60 Torsion 1 3 6 16 -170.73545 0.00000 + 61 Torsion 1 3 5 4 -27.86978 0.00001 + 62 Torsion 1 3 5 10 -152.70071 -0.00001 + 63 Torsion 1 3 5 15 84.31643 0.00000 + 64 Torsion 2 1 3 6 -73.31229 -0.00006 + 65 Torsion 2 1 3 5 18.71526 -0.00001 + 66 Torsion 2 1 3 9 173.25009 -0.00002 + 67 Torsion 2 4 7 6 -67.75513 0.00001 + 68 Torsion 2 4 7 11 55.23074 0.00001 + 69 Torsion 2 4 7 17 170.73545 0.00000 + 70 Torsion 2 4 5 3 27.86978 -0.00001 + 71 Torsion 2 4 5 10 152.70071 0.00001 + 72 Torsion 2 4 5 15 -84.31643 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00001 - 75 Torsion 3 6 7 17 99.94070 0.00000 + 74 Torsion 3 6 7 11 -104.55764 0.00001 + 75 Torsion 3 6 7 17 99.94130 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48808 0.00002 - 78 Torsion 3 5 4 7 -71.70631 -0.00003 - 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55848 -0.00001 - 81 Torsion 4 7 6 16 -99.94070 0.00000 - 82 Torsion 4 2 1 14 -172.48808 -0.00002 - 83 Torsion 4 5 3 6 71.70631 0.00003 - 84 Torsion 4 5 3 9 177.05737 0.00002 - 85 Torsion 5 3 6 7 -39.02982 0.00001 - 86 Torsion 5 3 6 12 -162.01639 0.00001 - 87 Torsion 5 3 6 16 82.47910 0.00002 - 88 Torsion 5 3 1 14 -168.79718 0.00001 - 89 Torsion 5 4 7 6 39.02982 -0.00001 - 90 Torsion 5 4 7 11 162.01639 -0.00001 - 91 Torsion 5 4 7 17 -82.47910 -0.00002 - 92 Torsion 5 4 2 13 168.79718 -0.00001 - 93 Torsion 6 3 1 14 99.17537 -0.00004 - 94 Torsion 6 3 5 10 -53.12347 0.00001 - 95 Torsion 6 3 5 15 -176.10722 0.00002 - 96 Torsion 6 7 4 8 162.95096 0.00001 - 97 Torsion 7 4 2 13 -99.17537 0.00004 - 98 Torsion 7 4 5 10 53.12347 -0.00001 - 99 Torsion 7 4 5 15 176.10722 -0.00002 - 100 Torsion 7 6 3 9 -162.95096 -0.00001 - 101 Torsion 8 4 7 11 -74.06247 0.00001 - 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 - 106 Torsion 9 3 6 12 74.06247 -0.00001 - 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 77 Torsion 3 1 2 13 172.48825 0.00002 + 78 Torsion 3 5 4 7 -71.70611 -0.00003 + 79 Torsion 3 5 4 8 -177.05745 -0.00002 + 80 Torsion 4 7 6 12 104.55764 -0.00001 + 81 Torsion 4 7 6 16 -99.94130 0.00000 + 82 Torsion 4 2 1 14 -172.48825 -0.00002 + 83 Torsion 4 5 3 6 71.70611 0.00003 + 84 Torsion 4 5 3 9 177.05745 0.00002 + 85 Torsion 5 3 6 7 -39.02968 0.00001 + 86 Torsion 5 3 6 12 -162.01554 0.00001 + 87 Torsion 5 3 6 16 82.47974 0.00002 + 88 Torsion 5 3 1 14 -168.79711 0.00001 + 89 Torsion 5 4 7 6 39.02968 -0.00001 + 90 Torsion 5 4 7 11 162.01554 -0.00001 + 91 Torsion 5 4 7 17 -82.47974 -0.00002 + 92 Torsion 5 4 2 13 168.79711 -0.00001 + 93 Torsion 6 3 1 14 99.17534 -0.00004 + 94 Torsion 6 3 5 10 -53.12482 0.00001 + 95 Torsion 6 3 5 15 -176.10768 0.00002 + 96 Torsion 6 7 4 8 162.95112 0.00001 + 97 Torsion 7 4 2 13 -99.17534 0.00004 + 98 Torsion 7 4 5 10 53.12482 -0.00001 + 99 Torsion 7 4 5 15 176.10768 -0.00002 + 100 Torsion 7 6 3 9 -162.95112 -0.00001 + 101 Torsion 8 4 7 11 -74.06302 0.00001 + 102 Torsion 8 4 7 17 41.44170 0.00000 + 103 Torsion 8 4 2 13 14.26228 0.00000 + 104 Torsion 8 4 5 10 -52.22653 0.00000 + 105 Torsion 8 4 5 15 70.75634 -0.00001 + 106 Torsion 9 3 6 12 74.06302 -0.00001 + 107 Torsion 9 3 6 16 -41.44170 0.00000 + 108 Torsion 9 3 1 14 -14.26228 0.00000 + 109 Torsion 9 3 5 10 52.22653 0.00000 + 110 Torsion 9 3 5 15 -70.75634 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50083 0.00001 - 113 Torsion 12 6 7 17 -155.50083 -0.00001 + 112 Torsion 11 7 6 16 155.50107 0.00001 + 113 Torsion 12 6 7 17 -155.50107 -0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -6592,118 +6589,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39883 0.00001 - 2 Stretch 1 3 1.38620 0.00001 + 2 Stretch 1 3 1.38621 0.00001 3 Stretch 1 14 1.06957 -0.00001 - 4 Stretch 2 4 1.38620 0.00001 + 4 Stretch 2 4 1.38621 0.00001 5 Stretch 2 13 1.06957 -0.00001 6*Stretch r 3 6 2.20000 0.00000 - 7 Stretch 3 5 1.51885 0.00001 - 8 Stretch 3 9 1.07016 0.00000 + 7 Stretch 3 5 1.51884 0.00001 + 8 Stretch 3 9 1.07017 0.00000 9*Stretch r 4 7 2.20000 0.00000 - 10 Stretch 4 5 1.51885 0.00001 - 11 Stretch 4 8 1.07016 0.00000 + 10 Stretch 4 5 1.51884 0.00001 + 11 Stretch 4 8 1.07017 0.00000 12 Stretch 5 10 1.07665 -0.00002 - 13 Stretch 5 15 1.09092 0.00002 - 14 Stretch 6 7 1.37403 0.00000 - 15 Stretch 6 12 1.07062 -0.00004 + 13 Stretch 5 15 1.09092 0.00001 + 14 Stretch 6 7 1.37404 0.00000 + 15 Stretch 6 12 1.07063 -0.00003 16 Stretch 6 16 1.07362 -0.00003 - 17 Stretch 7 11 1.07062 -0.00004 + 17 Stretch 7 11 1.07063 -0.00003 18 Stretch 7 17 1.07362 -0.00003 - 19 Bend 1 2 4 109.27012 0.00000 - 20 Bend 1 2 13 125.12863 0.00000 - 21 Bend 1 3 6 99.39231 0.00000 - 22 Bend 1 3 5 106.68249 0.00000 - 23 Bend 1 3 9 124.80746 0.00000 - 24 Bend 2 1 3 109.27012 0.00000 - 25 Bend 2 1 14 125.12863 0.00000 - 26 Bend 2 4 7 99.39231 0.00000 - 27 Bend 2 4 5 106.68249 0.00000 - 28 Bend 2 4 8 124.80746 0.00000 - 29 Bend 3 6 7 102.33217 0.00000 - 30 Bend 3 6 12 95.93508 0.00000 - 31 Bend 3 6 16 92.21562 0.00000 - 32 Bend 3 1 14 125.13570 0.00000 - 33 Bend 3 5 4 99.22687 0.00000 - 34 Bend 3 5 10 115.91269 0.00000 - 35 Bend 3 5 15 107.80853 0.00001 - 36 Bend 4 7 6 102.33217 0.00000 - 37 Bend 4 7 11 95.93508 0.00000 - 38 Bend 4 7 17 92.21562 0.00000 - 39 Bend 4 2 13 125.13570 0.00000 - 40 Bend 4 5 10 115.91269 0.00000 - 41 Bend 4 5 15 107.80853 0.00001 - 42 Bend 5 3 6 89.23149 0.00000 - 43 Bend 5 3 9 123.10931 0.00000 - 44 Bend 5 4 7 89.23149 0.00000 - 45 Bend 5 4 8 123.10931 0.00000 - 46 Bend 6 3 9 103.24141 0.00000 - 47 Bend 6 7 11 120.46051 0.00000 - 48 Bend 6 7 17 120.12799 0.00001 - 49 Bend 7 4 8 103.24141 0.00000 - 50 Bend 7 6 12 120.46051 0.00000 - 51 Bend 7 6 16 120.12799 0.00001 - 52 Bend 10 5 15 109.42384 -0.00001 - 53 Bend 11 7 17 115.08463 -0.00001 - 54 Bend 12 6 16 115.08463 -0.00001 - 55 Torsion 1 2 4 7 73.31206 0.00000 - 56 Torsion 1 2 4 5 -18.71540 0.00000 - 57 Torsion 1 2 4 8 -173.25002 0.00000 - 58 Torsion 1 3 6 7 67.75487 0.00000 - 59 Torsion 1 3 6 12 -55.23170 0.00000 - 60 Torsion 1 3 6 16 -170.73622 0.00001 - 61 Torsion 1 3 5 4 -27.86991 0.00000 - 62 Torsion 1 3 5 10 -152.69969 0.00000 - 63 Torsion 1 3 5 15 84.31656 0.00001 - 64 Torsion 2 1 3 6 -73.31206 0.00000 - 65 Torsion 2 1 3 5 18.71540 0.00000 - 66 Torsion 2 1 3 9 173.25002 0.00000 - 67 Torsion 2 4 7 6 -67.75487 0.00000 - 68 Torsion 2 4 7 11 55.23170 0.00000 - 69 Torsion 2 4 7 17 170.73622 -0.00001 - 70 Torsion 2 4 5 3 27.86991 0.00000 - 71 Torsion 2 4 5 10 152.69969 0.00000 - 72 Torsion 2 4 5 15 -84.31656 -0.00001 + 19 Bend 1 2 4 109.26999 0.00000 + 20 Bend 1 2 13 125.12889 0.00000 + 21 Bend 1 3 6 99.39194 0.00000 + 22 Bend 1 3 5 106.68259 0.00000 + 23 Bend 1 3 9 124.80719 0.00000 + 24 Bend 2 1 3 109.26999 0.00000 + 25 Bend 2 1 14 125.12889 0.00000 + 26 Bend 2 4 7 99.39194 0.00000 + 27 Bend 2 4 5 106.68259 0.00000 + 28 Bend 2 4 8 124.80719 0.00000 + 29 Bend 3 6 7 102.33213 0.00000 + 30 Bend 3 6 12 95.93457 0.00000 + 31 Bend 3 6 16 92.21603 0.00000 + 32 Bend 3 1 14 125.13559 0.00000 + 33 Bend 3 5 4 99.22705 0.00000 + 34 Bend 3 5 10 115.91327 0.00000 + 35 Bend 3 5 15 107.80828 0.00001 + 36 Bend 4 7 6 102.33213 0.00000 + 37 Bend 4 7 11 95.93457 0.00000 + 38 Bend 4 7 17 92.21603 0.00000 + 39 Bend 4 2 13 125.13559 0.00000 + 40 Bend 4 5 10 115.91327 0.00000 + 41 Bend 4 5 15 107.80828 0.00001 + 42 Bend 5 3 6 89.23167 0.00000 + 43 Bend 5 3 9 123.10954 0.00000 + 44 Bend 5 4 7 89.23167 0.00000 + 45 Bend 5 4 8 123.10954 0.00000 + 46 Bend 6 3 9 103.24151 0.00000 + 47 Bend 6 7 11 120.46001 0.00000 + 48 Bend 6 7 17 120.12836 0.00001 + 49 Bend 7 4 8 103.24151 0.00000 + 50 Bend 7 6 12 120.46001 0.00000 + 51 Bend 7 6 16 120.12836 0.00001 + 52 Bend 10 5 15 109.42300 -0.00001 + 53 Bend 11 7 17 115.08482 -0.00001 + 54 Bend 12 6 16 115.08482 -0.00001 + 55 Torsion 1 2 4 7 73.31229 0.00000 + 56 Torsion 1 2 4 5 -18.71526 0.00000 + 57 Torsion 1 2 4 8 -173.25009 0.00000 + 58 Torsion 1 3 6 7 67.75513 0.00000 + 59 Torsion 1 3 6 12 -55.23074 0.00000 + 60 Torsion 1 3 6 16 -170.73545 0.00001 + 61 Torsion 1 3 5 4 -27.86978 0.00000 + 62 Torsion 1 3 5 10 -152.70071 0.00000 + 63 Torsion 1 3 5 15 84.31643 0.00001 + 64 Torsion 2 1 3 6 -73.31229 0.00000 + 65 Torsion 2 1 3 5 18.71526 0.00000 + 66 Torsion 2 1 3 9 173.25009 0.00000 + 67 Torsion 2 4 7 6 -67.75513 0.00000 + 68 Torsion 2 4 7 11 55.23074 0.00000 + 69 Torsion 2 4 7 17 170.73545 -0.00001 + 70 Torsion 2 4 5 3 27.86978 0.00000 + 71 Torsion 2 4 5 10 152.70071 0.00000 + 72 Torsion 2 4 5 15 -84.31643 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00000 - 75 Torsion 3 6 7 17 99.94070 0.00001 + 74 Torsion 3 6 7 11 -104.55764 0.00000 + 75 Torsion 3 6 7 17 99.94130 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48808 0.00000 - 78 Torsion 3 5 4 7 -71.70631 0.00000 - 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55848 0.00000 - 81 Torsion 4 7 6 16 -99.94070 -0.00001 - 82 Torsion 4 2 1 14 -172.48808 0.00000 - 83 Torsion 4 5 3 6 71.70631 0.00000 - 84 Torsion 4 5 3 9 177.05737 0.00000 - 85 Torsion 5 3 6 7 -39.02982 0.00000 - 86 Torsion 5 3 6 12 -162.01639 0.00000 - 87 Torsion 5 3 6 16 82.47910 0.00000 - 88 Torsion 5 3 1 14 -168.79718 0.00000 - 89 Torsion 5 4 7 6 39.02982 0.00000 - 90 Torsion 5 4 7 11 162.01639 0.00000 - 91 Torsion 5 4 7 17 -82.47910 0.00000 - 92 Torsion 5 4 2 13 168.79718 0.00000 - 93 Torsion 6 3 1 14 99.17537 0.00000 - 94 Torsion 6 3 5 10 -53.12347 0.00000 - 95 Torsion 6 3 5 15 -176.10722 0.00001 - 96 Torsion 6 7 4 8 162.95096 0.00000 - 97 Torsion 7 4 2 13 -99.17537 0.00000 - 98 Torsion 7 4 5 10 53.12347 0.00000 - 99 Torsion 7 4 5 15 176.10722 -0.00001 - 100 Torsion 7 6 3 9 -162.95096 0.00000 - 101 Torsion 8 4 7 11 -74.06247 0.00000 - 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 - 106 Torsion 9 3 6 12 74.06247 0.00000 - 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 77 Torsion 3 1 2 13 172.48825 0.00000 + 78 Torsion 3 5 4 7 -71.70611 0.00000 + 79 Torsion 3 5 4 8 -177.05745 0.00000 + 80 Torsion 4 7 6 12 104.55764 0.00000 + 81 Torsion 4 7 6 16 -99.94130 -0.00001 + 82 Torsion 4 2 1 14 -172.48825 0.00000 + 83 Torsion 4 5 3 6 71.70611 0.00000 + 84 Torsion 4 5 3 9 177.05745 0.00000 + 85 Torsion 5 3 6 7 -39.02968 0.00000 + 86 Torsion 5 3 6 12 -162.01554 0.00000 + 87 Torsion 5 3 6 16 82.47974 0.00000 + 88 Torsion 5 3 1 14 -168.79711 0.00000 + 89 Torsion 5 4 7 6 39.02968 0.00000 + 90 Torsion 5 4 7 11 162.01554 0.00000 + 91 Torsion 5 4 7 17 -82.47974 0.00000 + 92 Torsion 5 4 2 13 168.79711 0.00000 + 93 Torsion 6 3 1 14 99.17534 0.00000 + 94 Torsion 6 3 5 10 -53.12482 0.00000 + 95 Torsion 6 3 5 15 -176.10768 0.00001 + 96 Torsion 6 7 4 8 162.95112 0.00000 + 97 Torsion 7 4 2 13 -99.17534 0.00000 + 98 Torsion 7 4 5 10 53.12482 0.00000 + 99 Torsion 7 4 5 15 176.10768 -0.00001 + 100 Torsion 7 6 3 9 -162.95112 0.00000 + 101 Torsion 8 4 7 11 -74.06302 0.00000 + 102 Torsion 8 4 7 17 41.44170 0.00000 + 103 Torsion 8 4 2 13 14.26228 0.00000 + 104 Torsion 8 4 5 10 -52.22653 0.00000 + 105 Torsion 8 4 5 15 70.75634 -0.00001 + 106 Torsion 9 3 6 12 74.06302 0.00000 + 107 Torsion 9 3 6 16 -41.44170 0.00000 + 108 Torsion 9 3 1 14 -14.26228 0.00000 + 109 Torsion 9 3 5 10 52.22653 0.00000 + 110 Torsion 9 3 5 15 -70.75634 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50083 0.00000 - 113 Torsion 12 6 7 17 -155.50083 0.00000 + 112 Torsion 11 7 6 16 155.50107 0.00000 + 113 Torsion 12 6 7 17 -155.50107 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -6716,23 +6713,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.44712722 1.31846169 0.69941373 - 2 C 6.0000 -0.44712722 1.31846169 -0.69941373 - 3 C 6.0000 0.45228180 0.36802453 1.15689065 - 4 C 6.0000 0.45228180 0.36802453 -1.15689065 - 5 C 6.0000 1.38683878 0.05963798 0.00000000 - 6 C 6.0000 -0.68350741 -1.45658546 0.68701700 - 7 C 6.0000 -0.68350741 -1.45658546 -0.68701700 - 8 H 1.0000 0.72571153 0.22933946 -2.18219805 - 9 H 1.0000 0.72571153 0.22933946 2.18219805 - 10 H 1.0000 1.82730980 -0.92278535 0.00000000 - 11 H 1.0000 -1.56440542 -1.18148922 -1.22976310 - 12 H 1.0000 -1.56440542 -1.18148922 1.22976310 - 13 H 1.0000 -1.12628651 1.86977366 -1.31485740 - 14 H 1.0000 -1.12628651 1.86977366 1.31485740 - 15 H 1.0000 2.17720593 0.81158439 0.00000000 - 16 H 1.0000 0.00826933 -2.07602421 1.22590169 - 17 H 1.0000 0.00826933 -2.07602421 -1.22590169 + 1 C 6.0000 -0.44713088 1.31845781 0.69941564 + 2 C 6.0000 -0.44713088 1.31845781 -0.69941564 + 3 C 6.0000 0.45228691 0.36802128 1.15689113 + 4 C 6.0000 0.45228691 0.36802128 -1.15689113 + 5 C 6.0000 1.38684196 0.05963762 0.00000000 + 6 C 6.0000 -0.68350779 -1.45658563 0.68701880 + 7 C 6.0000 -0.68350779 -1.45658563 -0.68701880 + 8 H 1.0000 0.72571561 0.22933862 -2.18220133 + 9 H 1.0000 0.72571561 0.22933862 2.18220133 + 10 H 1.0000 1.82733728 -0.92277984 0.00000000 + 11 H 1.0000 -1.56440927 -1.18147137 -1.22975923 + 12 H 1.0000 -1.56440927 -1.18147137 1.22975923 + 13 H 1.0000 -1.12629211 1.86976883 -1.31486589 + 14 H 1.0000 -1.12629211 1.86976883 1.31486589 + 15 H 1.0000 2.17720094 0.81158862 0.00000000 + 16 H 1.0000 0.00826080 -2.07603375 1.22591179 + 17 H 1.0000 0.00826080 -2.07603375 -1.22591179 Atomic Mass ----------- @@ -6741,13 +6738,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371525294 + Effective nuclear repulsion energy (a.u.) 296.9367249173 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5138020170 1.3013325539 0.0000000000 + 0.5138521579 1.3011908805 0.0000000000 Symmetry information -------------------- @@ -6779,119 +6776,119 @@ task scf saddle # go for the TS Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.39883 0.04414 - 2 Stretch 1 3 1.38620 -0.15394 - 3 Stretch 1 14 1.06957 -0.00028 - 4 Stretch 2 4 1.38620 -0.15394 - 5 Stretch 2 13 1.06957 -0.00028 + 1 Stretch 1 2 1.39883 0.04415 + 2 Stretch 1 3 1.38621 -0.15393 + 3 Stretch 1 14 1.06957 -0.00027 + 4 Stretch 2 4 1.38621 -0.15393 + 5 Stretch 2 13 1.06957 -0.00027 6*Stretch r 3 6 2.20000 0.00000 - 7 Stretch 3 5 1.51885 -0.07023 - 8 Stretch 3 9 1.07016 -0.00760 + 7 Stretch 3 5 1.51884 -0.07024 + 8 Stretch 3 9 1.07017 -0.00760 9*Stretch r 4 7 2.20000 0.00000 - 10 Stretch 4 5 1.51885 -0.07023 - 11 Stretch 4 8 1.07016 -0.00760 + 10 Stretch 4 5 1.51884 -0.07024 + 11 Stretch 4 8 1.07017 -0.00760 12 Stretch 5 10 1.07665 -0.00695 - 13 Stretch 5 15 1.09092 0.00964 - 14 Stretch 6 7 1.37403 -0.11425 - 15 Stretch 6 12 1.07062 -0.01028 - 16 Stretch 6 16 1.07362 -0.00966 - 17 Stretch 7 11 1.07062 -0.01028 - 18 Stretch 7 17 1.07362 -0.00966 - 19 Bend 1 2 4 109.27012 0.57813 - 20 Bend 1 2 13 125.12863 -1.90135 - 21 Bend 1 3 6 99.39231 -6.29419 - 22 Bend 1 3 5 106.68249 7.61072 - 23 Bend 1 3 9 124.80746 7.99606 - 24 Bend 2 1 3 109.27012 0.57813 - 25 Bend 2 1 14 125.12863 -1.90135 - 26 Bend 2 4 7 99.39231 -6.29419 - 27 Bend 2 4 5 106.68249 7.61072 - 28 Bend 2 4 8 124.80746 7.99606 - 29 Bend 3 6 7 102.33217 1.14631 - 30 Bend 3 6 12 95.93508 -16.15797 - 31 Bend 3 6 16 92.21562 -18.65312 - 32 Bend 3 1 14 125.13570 0.99399 - 33 Bend 3 5 4 99.22687 4.29811 - 34 Bend 3 5 10 115.91269 2.89331 - 35 Bend 3 5 15 107.80853 -4.16344 - 36 Bend 4 7 6 102.33217 1.14631 - 37 Bend 4 7 11 95.93508 -16.15797 - 38 Bend 4 7 17 92.21562 -18.65312 - 39 Bend 4 2 13 125.13570 0.99399 - 40 Bend 4 5 10 115.91269 2.89331 - 41 Bend 4 5 15 107.80853 -4.16344 - 42 Bend 5 3 6 89.23149 -12.27276 - 43 Bend 5 3 9 123.10931 5.51289 - 44 Bend 5 4 7 89.23149 -12.27276 - 45 Bend 5 4 8 123.10931 5.51289 - 46 Bend 6 3 9 103.24141 -10.72372 - 47 Bend 6 7 11 120.46051 7.61061 - 48 Bend 6 7 17 120.12799 8.72108 - 49 Bend 7 4 8 103.24141 -10.72372 - 50 Bend 7 6 12 120.46051 7.61061 - 51 Bend 7 6 16 120.12799 8.72108 - 52 Bend 10 5 15 109.42384 -1.63301 - 53 Bend 11 7 17 115.08463 6.72303 - 54 Bend 12 6 16 115.08463 6.72303 - 55 Torsion 1 2 4 7 73.31206 1.23452 - 56 Torsion 1 2 4 5 -18.71540 13.95815 - 57 Torsion 1 2 4 8 -173.25002 -13.25341 - 58 Torsion 1 3 6 7 67.75487 1.01205 - 59 Torsion 1 3 6 12 -55.23170 -1.47870 - 60 Torsion 1 3 6 16 -170.73622 4.25487 - 61 Torsion 1 3 5 4 -27.86991 21.27979 - 62 Torsion 1 3 5 10 -152.69969 14.03671 - 63 Torsion 1 3 5 15 84.31656 17.37851 - 64 Torsion 2 1 3 6 -73.31206 -1.23452 - 65 Torsion 2 1 3 5 18.71540 -13.95815 - 66 Torsion 2 1 3 9 173.25002 13.25341 - 67 Torsion 2 4 7 6 -67.75487 -1.01205 - 68 Torsion 2 4 7 11 55.23170 1.47870 - 69 Torsion 2 4 7 17 170.73622 -4.25487 - 70 Torsion 2 4 5 3 27.86991 -21.27979 - 71 Torsion 2 4 5 10 152.69969 -14.03671 - 72 Torsion 2 4 5 15 -84.31656 -17.37851 + 13 Stretch 5 15 1.09092 0.00963 + 14 Stretch 6 7 1.37404 -0.11425 + 15 Stretch 6 12 1.07063 -0.01028 + 16 Stretch 6 16 1.07362 -0.00965 + 17 Stretch 7 11 1.07063 -0.01028 + 18 Stretch 7 17 1.07362 -0.00965 + 19 Bend 1 2 4 109.26999 0.57800 + 20 Bend 1 2 13 125.12889 -1.90109 + 21 Bend 1 3 6 99.39194 -6.29456 + 22 Bend 1 3 5 106.68259 7.61082 + 23 Bend 1 3 9 124.80719 7.99580 + 24 Bend 2 1 3 109.26999 0.57800 + 25 Bend 2 1 14 125.12889 -1.90109 + 26 Bend 2 4 7 99.39194 -6.29456 + 27 Bend 2 4 5 106.68259 7.61082 + 28 Bend 2 4 8 124.80719 7.99580 + 29 Bend 3 6 7 102.33213 1.14627 + 30 Bend 3 6 12 95.93457 -16.15848 + 31 Bend 3 6 16 92.21603 -18.65270 + 32 Bend 3 1 14 125.13559 0.99389 + 33 Bend 3 5 4 99.22705 4.29829 + 34 Bend 3 5 10 115.91327 2.89388 + 35 Bend 3 5 15 107.80828 -4.16368 + 36 Bend 4 7 6 102.33213 1.14627 + 37 Bend 4 7 11 95.93457 -16.15848 + 38 Bend 4 7 17 92.21603 -18.65270 + 39 Bend 4 2 13 125.13559 0.99389 + 40 Bend 4 5 10 115.91327 2.89388 + 41 Bend 4 5 15 107.80828 -4.16368 + 42 Bend 5 3 6 89.23167 -12.27258 + 43 Bend 5 3 9 123.10954 5.51311 + 44 Bend 5 4 7 89.23167 -12.27258 + 45 Bend 5 4 8 123.10954 5.51311 + 46 Bend 6 3 9 103.24151 -10.72362 + 47 Bend 6 7 11 120.46001 7.61011 + 48 Bend 6 7 17 120.12836 8.72146 + 49 Bend 7 4 8 103.24151 -10.72362 + 50 Bend 7 6 12 120.46001 7.61011 + 51 Bend 7 6 16 120.12836 8.72146 + 52 Bend 10 5 15 109.42300 -1.63384 + 53 Bend 11 7 17 115.08482 6.72322 + 54 Bend 12 6 16 115.08482 6.72322 + 55 Torsion 1 2 4 7 73.31229 1.23475 + 56 Torsion 1 2 4 5 -18.71526 13.95829 + 57 Torsion 1 2 4 8 -173.25009 -13.25349 + 58 Torsion 1 3 6 7 67.75513 1.01231 + 59 Torsion 1 3 6 12 -55.23074 -1.47773 + 60 Torsion 1 3 6 16 -170.73545 4.25564 + 61 Torsion 1 3 5 4 -27.86978 21.27992 + 62 Torsion 1 3 5 10 -152.70071 14.03569 + 63 Torsion 1 3 5 15 84.31643 17.37838 + 64 Torsion 2 1 3 6 -73.31229 -1.23475 + 65 Torsion 2 1 3 5 18.71526 -13.95829 + 66 Torsion 2 1 3 9 173.25009 13.25349 + 67 Torsion 2 4 7 6 -67.75513 -1.01231 + 68 Torsion 2 4 7 11 55.23074 1.47773 + 69 Torsion 2 4 7 17 170.73545 -4.25564 + 70 Torsion 2 4 5 3 27.86978 -21.27992 + 71 Torsion 2 4 5 10 152.70071 -14.03569 + 72 Torsion 2 4 5 15 -84.31643 -17.37838 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 15.40005 - 75 Torsion 3 6 7 17 99.94070 -17.93524 + 74 Torsion 3 6 7 11 -104.55764 15.40089 + 75 Torsion 3 6 7 17 99.94130 -17.93464 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48808 -3.37773 - 78 Torsion 3 5 4 7 -71.70631 -12.68169 - 79 Torsion 3 5 4 8 -177.05737 7.00428 - 80 Torsion 4 7 6 12 104.55848 -15.40005 - 81 Torsion 4 7 6 16 -99.94070 17.93524 - 82 Torsion 4 2 1 14 -172.48808 3.37773 - 83 Torsion 4 5 3 6 71.70631 12.68169 - 84 Torsion 4 5 3 9 177.05737 -7.00428 - 85 Torsion 5 3 6 7 -39.02982 -2.81171 - 86 Torsion 5 3 6 12 -162.01639 -5.30245 - 87 Torsion 5 3 6 16 82.47910 0.43111 - 88 Torsion 5 3 1 14 -168.79718 -17.48330 - 89 Torsion 5 4 7 6 39.02982 2.81171 - 90 Torsion 5 4 7 11 162.01639 5.30245 - 91 Torsion 5 4 7 17 -82.47910 -0.43111 - 92 Torsion 5 4 2 13 168.79718 17.48330 - 93 Torsion 6 3 1 14 99.17537 -4.75967 - 94 Torsion 6 3 5 10 -53.12347 5.43862 - 95 Torsion 6 3 5 15 -176.10722 8.78042 - 96 Torsion 6 7 4 8 162.95096 -0.69811 - 97 Torsion 7 4 2 13 -99.17537 4.75967 - 98 Torsion 7 4 5 10 53.12347 -5.43862 - 99 Torsion 7 4 5 15 176.10722 -8.78042 - 100 Torsion 7 6 3 9 -162.95096 0.69811 - 101 Torsion 8 4 7 11 -74.06247 1.79264 - 102 Torsion 8 4 7 17 41.44205 -3.94093 - 103 Torsion 8 4 2 13 14.26256 -9.72827 - 104 Torsion 8 4 5 10 -52.22760 14.24735 - 105 Torsion 8 4 5 15 70.75615 10.90555 - 106 Torsion 9 3 6 12 74.06247 -1.79264 - 107 Torsion 9 3 6 16 -41.44205 3.94093 - 108 Torsion 9 3 1 14 -14.26256 9.72827 - 109 Torsion 9 3 5 10 52.22760 -14.24735 - 110 Torsion 9 3 5 15 -70.75615 -10.90555 + 77 Torsion 3 1 2 13 172.48825 -3.37756 + 78 Torsion 3 5 4 7 -71.70611 -12.68150 + 79 Torsion 3 5 4 8 -177.05745 7.00420 + 80 Torsion 4 7 6 12 104.55764 -15.40089 + 81 Torsion 4 7 6 16 -99.94130 17.93464 + 82 Torsion 4 2 1 14 -172.48825 3.37756 + 83 Torsion 4 5 3 6 71.70611 12.68150 + 84 Torsion 4 5 3 9 177.05745 -7.00420 + 85 Torsion 5 3 6 7 -39.02968 -2.81156 + 86 Torsion 5 3 6 12 -162.01554 -5.30160 + 87 Torsion 5 3 6 16 82.47974 0.43176 + 88 Torsion 5 3 1 14 -168.79711 -17.48323 + 89 Torsion 5 4 7 6 39.02968 2.81156 + 90 Torsion 5 4 7 11 162.01554 5.30160 + 91 Torsion 5 4 7 17 -82.47974 -0.43176 + 92 Torsion 5 4 2 13 168.79711 17.48323 + 93 Torsion 6 3 1 14 99.17534 -4.75969 + 94 Torsion 6 3 5 10 -53.12482 5.43727 + 95 Torsion 6 3 5 15 -176.10768 8.77996 + 96 Torsion 6 7 4 8 162.95112 -0.69795 + 97 Torsion 7 4 2 13 -99.17534 4.75969 + 98 Torsion 7 4 5 10 53.12482 -5.43727 + 99 Torsion 7 4 5 15 176.10768 -8.77996 + 100 Torsion 7 6 3 9 -162.95112 0.69795 + 101 Torsion 8 4 7 11 -74.06302 1.79209 + 102 Torsion 8 4 7 17 41.44170 -3.94128 + 103 Torsion 8 4 2 13 14.26228 -9.72855 + 104 Torsion 8 4 5 10 -52.22653 14.24842 + 105 Torsion 8 4 5 15 70.75634 10.90573 + 106 Torsion 9 3 6 12 74.06302 -1.79209 + 107 Torsion 9 3 6 16 -41.44170 3.94128 + 108 Torsion 9 3 1 14 -14.26228 9.72855 + 109 Torsion 9 3 5 10 52.22653 -14.24842 + 110 Torsion 9 3 5 15 -70.75634 -10.90573 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50083 33.33529 - 113 Torsion 12 6 7 17 -155.50083 -33.33529 + 112 Torsion 11 7 6 16 155.50107 33.33553 + 113 Torsion 12 6 7 17 -155.50107 -33.33553 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -6900,22 +6897,22 @@ task scf saddle # go for the TS ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 C | 1 C | 2.64340 | 1.39883 - 3 C | 1 C | 2.61954 | 1.38620 - 4 C | 2 C | 2.61954 | 1.38620 + 2 C | 1 C | 2.64341 | 1.39883 + 3 C | 1 C | 2.61955 | 1.38621 + 4 C | 2 C | 2.61955 | 1.38621 5 C | 3 C | 2.87020 | 1.51885 5 C | 4 C | 2.87020 | 1.51885 - 7 C | 6 C | 2.59655 | 1.37403 - 8 H | 4 C | 2.02232 | 1.07016 - 9 H | 3 C | 2.02232 | 1.07016 - 10 H | 5 C | 2.03457 | 1.07665 - 11 H | 7 C | 2.02318 | 1.07062 - 12 H | 6 C | 2.02318 | 1.07062 - 13 H | 2 C | 2.02119 | 1.06957 - 14 H | 1 C | 2.02119 | 1.06957 - 15 H | 5 C | 2.06154 | 1.09092 - 16 H | 6 C | 2.02884 | 1.07362 - 17 H | 7 C | 2.02884 | 1.07362 + 7 C | 6 C | 2.59655 | 1.37404 + 8 H | 4 C | 2.02232 | 1.07017 + 9 H | 3 C | 2.02232 | 1.07017 + 10 H | 5 C | 2.03458 | 1.07665 + 11 H | 7 C | 2.02319 | 1.07063 + 12 H | 6 C | 2.02319 | 1.07063 + 13 H | 2 C | 2.02120 | 1.06957 + 14 H | 1 C | 2.02120 | 1.06957 + 15 H | 5 C | 2.06153 | 1.09092 + 16 H | 6 C | 2.02885 | 1.07362 + 17 H | 7 C | 2.02885 | 1.07362 ------------------------------------------------------------------------------ number of included internuclear distances: 16 ============================================================================== @@ -6958,7 +6955,7 @@ task scf saddle # go for the TS - Task times cpu: 28.7s wall: 36.7s + Task times cpu: 34.1s wall: 43.8s NWChem Input Module @@ -6989,23 +6986,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.45235592 1.30521870 0.69941373 - 2 C 6.0000 -0.45235592 1.30521870 -0.69941373 - 3 C 6.0000 0.44705310 0.35478154 1.15689065 - 4 C 6.0000 0.44705310 0.35478154 -1.15689065 - 5 C 6.0000 1.38161009 0.04639499 0.00000000 - 6 C 6.0000 -0.68873611 -1.46982845 0.68701700 - 7 C 6.0000 -0.68873611 -1.46982845 -0.68701700 - 8 H 1.0000 0.72048283 0.21609647 -2.18219805 - 9 H 1.0000 0.72048283 0.21609647 2.18219805 - 10 H 1.0000 1.82208110 -0.93602834 0.00000000 - 11 H 1.0000 -1.56963412 -1.19473221 -1.22976310 - 12 H 1.0000 -1.56963412 -1.19473221 1.22976310 - 13 H 1.0000 -1.13151521 1.85653067 -1.31485740 - 14 H 1.0000 -1.13151521 1.85653067 1.31485740 - 15 H 1.0000 2.17197723 0.79834140 0.00000000 - 16 H 1.0000 0.00304063 -2.08926720 1.22590169 - 17 H 1.0000 0.00304063 -2.08926720 -1.22590169 + 1 C 6.0000 -0.45236009 1.30521626 0.69941564 + 2 C 6.0000 -0.45236009 1.30521626 -0.69941564 + 3 C 6.0000 0.44705770 0.35477973 1.15689113 + 4 C 6.0000 0.44705770 0.35477973 -1.15689113 + 5 C 6.0000 1.38161275 0.04639607 0.00000000 + 6 C 6.0000 -0.68873700 -1.46982718 0.68701880 + 7 C 6.0000 -0.68873700 -1.46982718 -0.68701880 + 8 H 1.0000 0.72048641 0.21609707 -2.18220133 + 9 H 1.0000 0.72048641 0.21609707 2.18220133 + 10 H 1.0000 1.82210807 -0.93602139 0.00000000 + 11 H 1.0000 -1.56963848 -1.19471293 -1.22975922 + 12 H 1.0000 -1.56963848 -1.19471293 1.22975922 + 13 H 1.0000 -1.13152132 1.85652728 -1.31486589 + 14 H 1.0000 -1.13152132 1.85652728 1.31486589 + 15 H 1.0000 2.17197173 0.79834707 0.00000000 + 16 H 1.0000 0.00303159 -2.08927530 1.22591179 + 17 H 1.0000 0.00303159 -2.08927530 -1.22591179 Atomic Mass ----------- @@ -7014,13 +7011,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371524242 + Effective nuclear repulsion energy (a.u.) 296.9367248093 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000059 0.0000000103 0.0000000000 + 0.0000000061 0.0000000106 0.0000000000 Symmetry information -------------------- @@ -7047,118 +7044,118 @@ task scf saddle # go for the TS Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.39883 - 2 Stretch 1 3 1.38620 + 2 Stretch 1 3 1.38621 3 Stretch 1 14 1.06957 - 4 Stretch 2 4 1.38620 + 4 Stretch 2 4 1.38621 5 Stretch 2 13 1.06957 6+Stretch r 3 6 2.20000 - 7 Stretch 3 5 1.51885 - 8 Stretch 3 9 1.07016 + 7 Stretch 3 5 1.51884 + 8 Stretch 3 9 1.07017 9+Stretch r 4 7 2.20000 - 10 Stretch 4 5 1.51885 - 11 Stretch 4 8 1.07016 + 10 Stretch 4 5 1.51884 + 11 Stretch 4 8 1.07017 12 Stretch 5 10 1.07665 13 Stretch 5 15 1.09092 - 14 Stretch 6 7 1.37403 - 15 Stretch 6 12 1.07062 + 14 Stretch 6 7 1.37404 + 15 Stretch 6 12 1.07063 16 Stretch 6 16 1.07362 - 17 Stretch 7 11 1.07062 + 17 Stretch 7 11 1.07063 18 Stretch 7 17 1.07362 - 19 Bend 1 2 4 109.27012 - 20 Bend 1 2 13 125.12863 - 21 Bend 1 3 6 99.39231 - 22 Bend 1 3 5 106.68249 - 23 Bend 1 3 9 124.80746 - 24 Bend 2 1 3 109.27012 - 25 Bend 2 1 14 125.12863 - 26 Bend 2 4 7 99.39231 - 27 Bend 2 4 5 106.68249 - 28 Bend 2 4 8 124.80746 - 29 Bend 3 6 7 102.33217 - 30 Bend 3 6 12 95.93508 - 31 Bend 3 6 16 92.21562 - 32 Bend 3 1 14 125.13570 - 33 Bend 3 5 4 99.22687 - 34 Bend 3 5 10 115.91269 - 35 Bend 3 5 15 107.80853 - 36 Bend 4 7 6 102.33217 - 37 Bend 4 7 11 95.93508 - 38 Bend 4 7 17 92.21562 - 39 Bend 4 2 13 125.13570 - 40 Bend 4 5 10 115.91269 - 41 Bend 4 5 15 107.80853 - 42 Bend 5 3 6 89.23149 - 43 Bend 5 3 9 123.10931 - 44 Bend 5 4 7 89.23149 - 45 Bend 5 4 8 123.10931 - 46 Bend 6 3 9 103.24141 - 47 Bend 6 7 11 120.46051 - 48 Bend 6 7 17 120.12799 - 49 Bend 7 4 8 103.24141 - 50 Bend 7 6 12 120.46051 - 51 Bend 7 6 16 120.12799 - 52 Bend 10 5 15 109.42384 - 53 Bend 11 7 17 115.08463 - 54 Bend 12 6 16 115.08463 - 55 Torsion 1 2 4 7 73.31206 - 56 Torsion 1 2 4 5 -18.71540 - 57 Torsion 1 2 4 8 -173.25002 - 58 Torsion 1 3 6 7 67.75487 - 59 Torsion 1 3 6 12 -55.23170 - 60 Torsion 1 3 6 16 -170.73622 - 61 Torsion 1 3 5 4 -27.86991 - 62 Torsion 1 3 5 10 -152.69969 - 63 Torsion 1 3 5 15 84.31656 - 64 Torsion 2 1 3 6 -73.31206 - 65 Torsion 2 1 3 5 18.71540 - 66 Torsion 2 1 3 9 173.25002 - 67 Torsion 2 4 7 6 -67.75487 - 68 Torsion 2 4 7 11 55.23170 - 69 Torsion 2 4 7 17 170.73622 - 70 Torsion 2 4 5 3 27.86991 - 71 Torsion 2 4 5 10 152.69969 - 72 Torsion 2 4 5 15 -84.31656 + 19 Bend 1 2 4 109.26999 + 20 Bend 1 2 13 125.12889 + 21 Bend 1 3 6 99.39194 + 22 Bend 1 3 5 106.68259 + 23 Bend 1 3 9 124.80719 + 24 Bend 2 1 3 109.26999 + 25 Bend 2 1 14 125.12889 + 26 Bend 2 4 7 99.39194 + 27 Bend 2 4 5 106.68259 + 28 Bend 2 4 8 124.80719 + 29 Bend 3 6 7 102.33213 + 30 Bend 3 6 12 95.93457 + 31 Bend 3 6 16 92.21603 + 32 Bend 3 1 14 125.13559 + 33 Bend 3 5 4 99.22705 + 34 Bend 3 5 10 115.91327 + 35 Bend 3 5 15 107.80828 + 36 Bend 4 7 6 102.33213 + 37 Bend 4 7 11 95.93457 + 38 Bend 4 7 17 92.21603 + 39 Bend 4 2 13 125.13559 + 40 Bend 4 5 10 115.91327 + 41 Bend 4 5 15 107.80828 + 42 Bend 5 3 6 89.23167 + 43 Bend 5 3 9 123.10954 + 44 Bend 5 4 7 89.23167 + 45 Bend 5 4 8 123.10954 + 46 Bend 6 3 9 103.24151 + 47 Bend 6 7 11 120.46001 + 48 Bend 6 7 17 120.12836 + 49 Bend 7 4 8 103.24151 + 50 Bend 7 6 12 120.46001 + 51 Bend 7 6 16 120.12836 + 52 Bend 10 5 15 109.42300 + 53 Bend 11 7 17 115.08482 + 54 Bend 12 6 16 115.08482 + 55 Torsion 1 2 4 7 73.31229 + 56 Torsion 1 2 4 5 -18.71526 + 57 Torsion 1 2 4 8 -173.25009 + 58 Torsion 1 3 6 7 67.75513 + 59 Torsion 1 3 6 12 -55.23074 + 60 Torsion 1 3 6 16 -170.73545 + 61 Torsion 1 3 5 4 -27.86978 + 62 Torsion 1 3 5 10 -152.70071 + 63 Torsion 1 3 5 15 84.31643 + 64 Torsion 2 1 3 6 -73.31229 + 65 Torsion 2 1 3 5 18.71526 + 66 Torsion 2 1 3 9 173.25009 + 67 Torsion 2 4 7 6 -67.75513 + 68 Torsion 2 4 7 11 55.23074 + 69 Torsion 2 4 7 17 170.73545 + 70 Torsion 2 4 5 3 27.86978 + 71 Torsion 2 4 5 10 152.70071 + 72 Torsion 2 4 5 15 -84.31643 73 Torsion 3 6 7 4 0.00000 - 74 Torsion 3 6 7 11 -104.55848 - 75 Torsion 3 6 7 17 99.94070 + 74 Torsion 3 6 7 11 -104.55764 + 75 Torsion 3 6 7 17 99.94130 76 Torsion 3 1 2 4 0.00000 - 77 Torsion 3 1 2 13 172.48808 - 78 Torsion 3 5 4 7 -71.70631 - 79 Torsion 3 5 4 8 -177.05737 - 80 Torsion 4 7 6 12 104.55848 - 81 Torsion 4 7 6 16 -99.94070 - 82 Torsion 4 2 1 14 -172.48808 - 83 Torsion 4 5 3 6 71.70631 - 84 Torsion 4 5 3 9 177.05737 - 85 Torsion 5 3 6 7 -39.02982 - 86 Torsion 5 3 6 12 -162.01639 - 87 Torsion 5 3 6 16 82.47910 - 88 Torsion 5 3 1 14 -168.79718 - 89 Torsion 5 4 7 6 39.02982 - 90 Torsion 5 4 7 11 162.01639 - 91 Torsion 5 4 7 17 -82.47910 - 92 Torsion 5 4 2 13 168.79718 - 93 Torsion 6 3 1 14 99.17537 - 94 Torsion 6 3 5 10 -53.12347 - 95 Torsion 6 3 5 15 -176.10722 - 96 Torsion 6 7 4 8 162.95096 - 97 Torsion 7 4 2 13 -99.17537 - 98 Torsion 7 4 5 10 53.12347 - 99 Torsion 7 4 5 15 176.10722 - 100 Torsion 7 6 3 9 -162.95096 - 101 Torsion 8 4 7 11 -74.06247 - 102 Torsion 8 4 7 17 41.44205 - 103 Torsion 8 4 2 13 14.26256 - 104 Torsion 8 4 5 10 -52.22760 - 105 Torsion 8 4 5 15 70.75615 - 106 Torsion 9 3 6 12 74.06247 - 107 Torsion 9 3 6 16 -41.44205 - 108 Torsion 9 3 1 14 -14.26256 - 109 Torsion 9 3 5 10 52.22760 - 110 Torsion 9 3 5 15 -70.75615 + 77 Torsion 3 1 2 13 172.48825 + 78 Torsion 3 5 4 7 -71.70611 + 79 Torsion 3 5 4 8 -177.05745 + 80 Torsion 4 7 6 12 104.55764 + 81 Torsion 4 7 6 16 -99.94130 + 82 Torsion 4 2 1 14 -172.48825 + 83 Torsion 4 5 3 6 71.70611 + 84 Torsion 4 5 3 9 177.05745 + 85 Torsion 5 3 6 7 -39.02968 + 86 Torsion 5 3 6 12 -162.01554 + 87 Torsion 5 3 6 16 82.47974 + 88 Torsion 5 3 1 14 -168.79711 + 89 Torsion 5 4 7 6 39.02968 + 90 Torsion 5 4 7 11 162.01554 + 91 Torsion 5 4 7 17 -82.47974 + 92 Torsion 5 4 2 13 168.79711 + 93 Torsion 6 3 1 14 99.17534 + 94 Torsion 6 3 5 10 -53.12482 + 95 Torsion 6 3 5 15 -176.10768 + 96 Torsion 6 7 4 8 162.95112 + 97 Torsion 7 4 2 13 -99.17534 + 98 Torsion 7 4 5 10 53.12482 + 99 Torsion 7 4 5 15 176.10768 + 100 Torsion 7 6 3 9 -162.95112 + 101 Torsion 8 4 7 11 -74.06302 + 102 Torsion 8 4 7 17 41.44170 + 103 Torsion 8 4 2 13 14.26228 + 104 Torsion 8 4 5 10 -52.22653 + 105 Torsion 8 4 5 15 70.75634 + 106 Torsion 9 3 6 12 74.06302 + 107 Torsion 9 3 6 16 -41.44170 + 108 Torsion 9 3 1 14 -14.26228 + 109 Torsion 9 3 5 10 52.22653 + 110 Torsion 9 3 5 15 -70.75634 111 Torsion 11 7 6 12 0.00000 - 112 Torsion 11 7 6 16 155.50083 - 113 Torsion 12 6 7 17 -155.50083 + 112 Torsion 11 7 6 16 155.50107 + 113 Torsion 12 6 7 17 -155.50107 114 Torsion 13 2 1 14 0.00000 115 Torsion 16 6 7 17 0.00000 @@ -7167,45 +7164,45 @@ task scf saddle # go for the TS ------------------- 17 geometry - C -0.45235592 1.30521870 0.69941373 - C -0.45235592 1.30521870 -0.69941373 - C 0.44705310 0.35478154 1.15689065 - C 0.44705310 0.35478154 -1.15689065 - C 1.38161009 0.04639499 0.00000000 - C -0.68873611 -1.46982845 0.68701700 - C -0.68873611 -1.46982845 -0.68701700 - H 0.72048283 0.21609647 -2.18219805 - H 0.72048283 0.21609647 2.18219805 - H 1.82208110 -0.93602834 0.00000000 - H -1.56963412 -1.19473221 -1.22976310 - H -1.56963412 -1.19473221 1.22976310 - H -1.13151521 1.85653067 -1.31485740 - H -1.13151521 1.85653067 1.31485740 - H 2.17197723 0.79834140 0.00000000 - H 0.00304063 -2.08926720 1.22590169 - H 0.00304063 -2.08926720 -1.22590169 + C -0.45236009 1.30521626 0.69941564 + C -0.45236009 1.30521626 -0.69941564 + C 0.44705770 0.35477973 1.15689113 + C 0.44705770 0.35477973 -1.15689113 + C 1.38161275 0.04639607 0.00000000 + C -0.68873700 -1.46982718 0.68701880 + C -0.68873700 -1.46982718 -0.68701880 + H 0.72048641 0.21609707 -2.18220133 + H 0.72048641 0.21609707 2.18220133 + H 1.82210807 -0.93602139 0.00000000 + H -1.56963848 -1.19471293 -1.22975922 + H -1.56963848 -1.19471293 1.22975922 + H -1.13152132 1.85652728 -1.31486589 + H -1.13152132 1.85652728 1.31486589 + H 2.17197173 0.79834707 0.00000000 + H 0.00303159 -2.08927530 1.22591179 + H 0.00303159 -2.08927530 -1.22591179 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 C | 1 C | 2.64340 | 1.39883 - 3 C | 1 C | 2.61954 | 1.38620 - 4 C | 2 C | 2.61954 | 1.38620 + 2 C | 1 C | 2.64341 | 1.39883 + 3 C | 1 C | 2.61955 | 1.38621 + 4 C | 2 C | 2.61955 | 1.38621 5 C | 3 C | 2.87020 | 1.51885 5 C | 4 C | 2.87020 | 1.51885 - 7 C | 6 C | 2.59655 | 1.37403 - 8 H | 4 C | 2.02232 | 1.07016 - 9 H | 3 C | 2.02232 | 1.07016 - 10 H | 5 C | 2.03457 | 1.07665 - 11 H | 7 C | 2.02318 | 1.07062 - 12 H | 6 C | 2.02318 | 1.07062 - 13 H | 2 C | 2.02119 | 1.06957 - 14 H | 1 C | 2.02119 | 1.06957 - 15 H | 5 C | 2.06154 | 1.09092 - 16 H | 6 C | 2.02884 | 1.07362 - 17 H | 7 C | 2.02884 | 1.07362 + 7 C | 6 C | 2.59655 | 1.37404 + 8 H | 4 C | 2.02232 | 1.07017 + 9 H | 3 C | 2.02232 | 1.07017 + 10 H | 5 C | 2.03458 | 1.07665 + 11 H | 7 C | 2.02319 | 1.07063 + 12 H | 6 C | 2.02319 | 1.07063 + 13 H | 2 C | 2.02120 | 1.06957 + 14 H | 1 C | 2.02120 | 1.06957 + 15 H | 5 C | 2.06153 | 1.09092 + 16 H | 6 C | 2.02885 | 1.07362 + 17 H | 7 C | 2.02885 | 1.07362 ------------------------------------------------------------------------------ number of included internuclear distances: 16 ============================================================================== @@ -7325,23 +7322,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.45235592 1.30521870 0.69941373 - 2 C 6.0000 -0.45235592 1.30521870 -0.69941373 - 3 C 6.0000 0.44705310 0.35478154 1.15689065 - 4 C 6.0000 0.44705310 0.35478154 -1.15689065 - 5 C 6.0000 1.38161009 0.04639499 0.00000000 - 6 C 6.0000 -0.68873611 -1.46982845 0.68701700 - 7 C 6.0000 -0.68873611 -1.46982845 -0.68701700 - 8 H 1.0000 0.72048283 0.21609647 -2.18219805 - 9 H 1.0000 0.72048283 0.21609647 2.18219805 - 10 H 1.0000 1.82208110 -0.93602834 0.00000000 - 11 H 1.0000 -1.56963412 -1.19473221 -1.22976310 - 12 H 1.0000 -1.56963412 -1.19473221 1.22976310 - 13 H 1.0000 -1.13151521 1.85653067 -1.31485740 - 14 H 1.0000 -1.13151521 1.85653067 1.31485740 - 15 H 1.0000 2.17197723 0.79834140 0.00000000 - 16 H 1.0000 0.00304063 -2.08926720 1.22590169 - 17 H 1.0000 0.00304063 -2.08926720 -1.22590169 + 1 C 6.0000 -0.45236009 1.30521626 0.69941564 + 2 C 6.0000 -0.45236009 1.30521626 -0.69941564 + 3 C 6.0000 0.44705770 0.35477973 1.15689113 + 4 C 6.0000 0.44705770 0.35477973 -1.15689113 + 5 C 6.0000 1.38161275 0.04639607 0.00000000 + 6 C 6.0000 -0.68873700 -1.46982718 0.68701880 + 7 C 6.0000 -0.68873700 -1.46982718 -0.68701880 + 8 H 1.0000 0.72048641 0.21609707 -2.18220133 + 9 H 1.0000 0.72048641 0.21609707 2.18220133 + 10 H 1.0000 1.82210807 -0.93602139 0.00000000 + 11 H 1.0000 -1.56963848 -1.19471293 -1.22975922 + 12 H 1.0000 -1.56963848 -1.19471293 1.22975922 + 13 H 1.0000 -1.13152132 1.85652728 -1.31486589 + 14 H 1.0000 -1.13152132 1.85652728 1.31486589 + 15 H 1.0000 2.17197173 0.79834707 0.00000000 + 16 H 1.0000 0.00303159 -2.08927530 1.22591179 + 17 H 1.0000 0.00303159 -2.08927530 -1.22591179 Atomic Mass ----------- @@ -7350,13 +7347,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371524242 + Effective nuclear repulsion energy (a.u.) 296.9367248093 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000059 0.0000000103 0.0000000000 + 0.0000000061 0.0000000106 0.0000000000 Symmetry information -------------------- @@ -7385,26 +7382,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 38.1s + Forming initial guess at 45.3s - Starting SCF solution at 38.1s + Starting SCF solution at 45.3s Final RHF results ------------------ - Total SCF energy = -269.270170686303 - One-electron energy = -951.258277681477 - Two-electron energy = 385.050954570927 - Nuclear repulsion energy = 296.937152424247 + Total SCF energy = -269.270170670828 + One-electron energy = -951.257442373556 + Two-electron energy = 385.050546893465 + Nuclear repulsion energy = 296.936724809264 Time for solution = 0.2s @@ -7418,28 +7415,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.854829 2.466506 1.321700 -0.000023 0.000007 0.000007 - 2 C -0.854829 2.466506 -1.321700 -0.000023 0.000007 -0.000007 - 3 C 0.844808 0.670440 2.186206 0.000701 0.001115 0.000296 - 4 C 0.844808 0.670440 -2.186206 0.000701 0.001115 -0.000296 - 5 C 2.610864 0.087674 0.000000 -0.000035 -0.000007 0.000000 - 6 C -1.301523 -2.777573 1.298274 -0.000682 -0.001113 -0.000285 - 7 C -1.301523 -2.777573 -1.298274 -0.000682 -0.001113 0.000285 - 8 H 1.361515 0.408363 -4.123756 -0.000012 0.000001 -0.000004 - 9 H 1.361515 0.408363 4.123756 -0.000012 0.000001 0.000004 - 10 H 3.443234 -1.768837 0.000000 0.000005 0.000026 0.000000 - 11 H -2.966178 -2.257717 -2.323915 0.000036 -0.000012 0.000011 - 12 H -2.966178 -2.257717 2.323915 0.000036 -0.000012 -0.000011 - 13 H -2.138254 3.508334 -2.484720 0.000012 -0.000011 0.000003 - 14 H -2.138254 3.508334 2.484720 0.000012 -0.000011 -0.000003 - 15 H 4.104442 1.508646 0.000000 0.000042 -0.000021 0.000000 - 16 H 0.005746 -3.948143 2.316618 -0.000037 0.000014 0.000001 - 17 H 0.005746 -3.948143 -2.316618 -0.000037 0.000014 -0.000001 + 1 C -0.854837 2.466501 1.321704 -0.000023 0.000006 0.000007 + 2 C -0.854837 2.466501 -1.321704 -0.000023 0.000006 -0.000007 + 3 C 0.844817 0.670436 2.186207 0.000702 0.001113 0.000294 + 4 C 0.844817 0.670436 -2.186207 0.000702 0.001113 -0.000294 + 5 C 2.610870 0.087676 0.000000 -0.000040 -0.000005 0.000000 + 6 C -1.301524 -2.777571 1.298277 -0.000679 -0.001110 -0.000285 + 7 C -1.301524 -2.777571 -1.298277 -0.000679 -0.001110 0.000285 + 8 H 1.361522 0.408364 -4.123763 -0.000013 0.000001 -0.000004 + 9 H 1.361522 0.408364 4.123763 -0.000013 0.000001 0.000004 + 10 H 3.443285 -1.768824 0.000000 0.000006 0.000024 0.000000 + 11 H -2.966187 -2.257680 -2.323908 0.000032 -0.000010 0.000009 + 12 H -2.966187 -2.257680 2.323908 0.000032 -0.000010 -0.000009 + 13 H -2.138265 3.508328 -2.484736 0.000011 -0.000010 0.000002 + 14 H -2.138265 3.508328 2.484736 0.000011 -0.000010 -0.000002 + 15 H 4.104431 1.508657 0.000000 0.000041 -0.000022 0.000000 + 16 H 0.005729 -3.948158 2.316637 -0.000035 0.000012 0.000003 + 17 H 0.005729 -3.948158 -2.316637 -0.000035 0.000012 -0.000003 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -269.27017069 0.0D+00 0.00131 0.00017 0.00000 0.00000 39.0 +@ 0 -269.27017067 0.0D+00 0.00130 0.00017 0.00000 0.00000 46.3 ok @@ -7455,118 +7452,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39883 0.00006 - 2 Stretch 1 3 1.38620 0.00002 + 2 Stretch 1 3 1.38621 0.00002 3 Stretch 1 14 1.06957 -0.00001 - 4 Stretch 2 4 1.38620 0.00002 + 4 Stretch 2 4 1.38621 0.00002 5 Stretch 2 13 1.06957 -0.00001 - 6+Stretch r 3 6 2.20000 0.00131 - 7 Stretch 3 5 1.51885 0.00008 - 8 Stretch 3 9 1.07016 0.00000 - 9+Stretch r 4 7 2.20000 0.00131 - 10 Stretch 4 5 1.51885 0.00008 - 11 Stretch 4 8 1.07016 0.00000 + 6+Stretch r 3 6 2.20000 0.00130 + 7 Stretch 3 5 1.51884 0.00008 + 8 Stretch 3 9 1.07017 0.00000 + 9+Stretch r 4 7 2.20000 0.00130 + 10 Stretch 4 5 1.51884 0.00008 + 11 Stretch 4 8 1.07017 0.00000 12 Stretch 5 10 1.07665 -0.00002 - 13 Stretch 5 15 1.09092 0.00002 - 14 Stretch 6 7 1.37403 -0.00015 - 15 Stretch 6 12 1.07062 -0.00004 + 13 Stretch 5 15 1.09092 0.00001 + 14 Stretch 6 7 1.37404 -0.00015 + 15 Stretch 6 12 1.07063 -0.00003 16 Stretch 6 16 1.07362 -0.00003 - 17 Stretch 7 11 1.07062 -0.00004 + 17 Stretch 7 11 1.07063 -0.00003 18 Stretch 7 17 1.07362 -0.00003 - 19 Bend 1 2 4 109.27012 0.00002 - 20 Bend 1 2 13 125.12863 0.00000 - 21 Bend 1 3 6 99.39231 0.00001 - 22 Bend 1 3 5 106.68249 -0.00003 - 23 Bend 1 3 9 124.80746 0.00001 - 24 Bend 2 1 3 109.27012 0.00002 - 25 Bend 2 1 14 125.12863 0.00000 - 26 Bend 2 4 7 99.39231 0.00001 - 27 Bend 2 4 5 106.68249 -0.00003 - 28 Bend 2 4 8 124.80746 0.00001 - 29 Bend 3 6 7 102.33217 -0.00006 - 30 Bend 3 6 12 95.93508 0.00002 - 31 Bend 3 6 16 92.21562 0.00003 - 32 Bend 3 1 14 125.13570 -0.00001 - 33 Bend 3 5 4 99.22687 0.00002 - 34 Bend 3 5 10 115.91269 0.00001 - 35 Bend 3 5 15 107.80853 -0.00001 - 36 Bend 4 7 6 102.33217 -0.00006 - 37 Bend 4 7 11 95.93508 0.00002 - 38 Bend 4 7 17 92.21562 0.00003 - 39 Bend 4 2 13 125.13570 -0.00001 - 40 Bend 4 5 10 115.91269 0.00001 - 41 Bend 4 5 15 107.80853 -0.00001 - 42 Bend 5 3 6 89.23149 0.00005 - 43 Bend 5 3 9 123.10931 0.00001 - 44 Bend 5 4 7 89.23149 0.00005 - 45 Bend 5 4 8 123.10931 0.00001 - 46 Bend 6 3 9 103.24141 -0.00004 - 47 Bend 6 7 11 120.46051 0.00001 - 48 Bend 6 7 17 120.12799 0.00001 - 49 Bend 7 4 8 103.24141 -0.00004 - 50 Bend 7 6 12 120.46051 0.00001 - 51 Bend 7 6 16 120.12799 0.00001 - 52 Bend 10 5 15 109.42384 0.00000 - 53 Bend 11 7 17 115.08463 -0.00001 - 54 Bend 12 6 16 115.08463 -0.00001 - 55 Torsion 1 2 4 7 73.31206 0.00006 - 56 Torsion 1 2 4 5 -18.71540 0.00001 - 57 Torsion 1 2 4 8 -173.25002 0.00002 - 58 Torsion 1 3 6 7 67.75487 -0.00001 - 59 Torsion 1 3 6 12 -55.23170 -0.00001 - 60 Torsion 1 3 6 16 -170.73622 0.00000 - 61 Torsion 1 3 5 4 -27.86991 0.00001 - 62 Torsion 1 3 5 10 -152.69969 -0.00001 - 63 Torsion 1 3 5 15 84.31656 0.00000 - 64 Torsion 2 1 3 6 -73.31206 -0.00006 - 65 Torsion 2 1 3 5 18.71540 -0.00001 - 66 Torsion 2 1 3 9 173.25002 -0.00002 - 67 Torsion 2 4 7 6 -67.75487 0.00001 - 68 Torsion 2 4 7 11 55.23170 0.00001 - 69 Torsion 2 4 7 17 170.73622 0.00000 - 70 Torsion 2 4 5 3 27.86991 -0.00001 - 71 Torsion 2 4 5 10 152.69969 0.00001 - 72 Torsion 2 4 5 15 -84.31656 0.00000 + 19 Bend 1 2 4 109.26999 0.00002 + 20 Bend 1 2 13 125.12889 0.00000 + 21 Bend 1 3 6 99.39194 0.00001 + 22 Bend 1 3 5 106.68259 -0.00003 + 23 Bend 1 3 9 124.80719 0.00001 + 24 Bend 2 1 3 109.26999 0.00002 + 25 Bend 2 1 14 125.12889 0.00000 + 26 Bend 2 4 7 99.39194 0.00001 + 27 Bend 2 4 5 106.68259 -0.00003 + 28 Bend 2 4 8 124.80719 0.00001 + 29 Bend 3 6 7 102.33213 -0.00006 + 30 Bend 3 6 12 95.93457 0.00002 + 31 Bend 3 6 16 92.21603 0.00003 + 32 Bend 3 1 14 125.13559 -0.00001 + 33 Bend 3 5 4 99.22705 0.00002 + 34 Bend 3 5 10 115.91327 0.00001 + 35 Bend 3 5 15 107.80828 -0.00001 + 36 Bend 4 7 6 102.33213 -0.00006 + 37 Bend 4 7 11 95.93457 0.00002 + 38 Bend 4 7 17 92.21603 0.00003 + 39 Bend 4 2 13 125.13559 -0.00001 + 40 Bend 4 5 10 115.91327 0.00001 + 41 Bend 4 5 15 107.80828 -0.00001 + 42 Bend 5 3 6 89.23167 0.00005 + 43 Bend 5 3 9 123.10954 0.00001 + 44 Bend 5 4 7 89.23167 0.00005 + 45 Bend 5 4 8 123.10954 0.00001 + 46 Bend 6 3 9 103.24151 -0.00004 + 47 Bend 6 7 11 120.46001 0.00001 + 48 Bend 6 7 17 120.12836 0.00001 + 49 Bend 7 4 8 103.24151 -0.00004 + 50 Bend 7 6 12 120.46001 0.00001 + 51 Bend 7 6 16 120.12836 0.00001 + 52 Bend 10 5 15 109.42300 0.00000 + 53 Bend 11 7 17 115.08482 -0.00001 + 54 Bend 12 6 16 115.08482 -0.00001 + 55 Torsion 1 2 4 7 73.31229 0.00006 + 56 Torsion 1 2 4 5 -18.71526 0.00001 + 57 Torsion 1 2 4 8 -173.25009 0.00002 + 58 Torsion 1 3 6 7 67.75513 -0.00001 + 59 Torsion 1 3 6 12 -55.23074 -0.00001 + 60 Torsion 1 3 6 16 -170.73545 0.00000 + 61 Torsion 1 3 5 4 -27.86978 0.00001 + 62 Torsion 1 3 5 10 -152.70071 -0.00001 + 63 Torsion 1 3 5 15 84.31643 0.00000 + 64 Torsion 2 1 3 6 -73.31229 -0.00006 + 65 Torsion 2 1 3 5 18.71526 -0.00001 + 66 Torsion 2 1 3 9 173.25009 -0.00002 + 67 Torsion 2 4 7 6 -67.75513 0.00001 + 68 Torsion 2 4 7 11 55.23074 0.00001 + 69 Torsion 2 4 7 17 170.73545 0.00000 + 70 Torsion 2 4 5 3 27.86978 -0.00001 + 71 Torsion 2 4 5 10 152.70071 0.00001 + 72 Torsion 2 4 5 15 -84.31643 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00001 - 75 Torsion 3 6 7 17 99.94070 0.00000 + 74 Torsion 3 6 7 11 -104.55764 0.00001 + 75 Torsion 3 6 7 17 99.94130 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48808 0.00002 - 78 Torsion 3 5 4 7 -71.70631 -0.00003 - 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55848 -0.00001 - 81 Torsion 4 7 6 16 -99.94070 0.00000 - 82 Torsion 4 2 1 14 -172.48808 -0.00002 - 83 Torsion 4 5 3 6 71.70631 0.00003 - 84 Torsion 4 5 3 9 177.05737 0.00002 - 85 Torsion 5 3 6 7 -39.02982 0.00001 - 86 Torsion 5 3 6 12 -162.01639 0.00001 - 87 Torsion 5 3 6 16 82.47910 0.00002 - 88 Torsion 5 3 1 14 -168.79718 0.00001 - 89 Torsion 5 4 7 6 39.02982 -0.00001 - 90 Torsion 5 4 7 11 162.01639 -0.00001 - 91 Torsion 5 4 7 17 -82.47910 -0.00002 - 92 Torsion 5 4 2 13 168.79718 -0.00001 - 93 Torsion 6 3 1 14 99.17537 -0.00004 - 94 Torsion 6 3 5 10 -53.12347 0.00001 - 95 Torsion 6 3 5 15 -176.10722 0.00002 - 96 Torsion 6 7 4 8 162.95096 0.00001 - 97 Torsion 7 4 2 13 -99.17537 0.00004 - 98 Torsion 7 4 5 10 53.12347 -0.00001 - 99 Torsion 7 4 5 15 176.10722 -0.00002 - 100 Torsion 7 6 3 9 -162.95096 -0.00001 - 101 Torsion 8 4 7 11 -74.06247 0.00001 - 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 - 106 Torsion 9 3 6 12 74.06247 -0.00001 - 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 77 Torsion 3 1 2 13 172.48825 0.00002 + 78 Torsion 3 5 4 7 -71.70611 -0.00003 + 79 Torsion 3 5 4 8 -177.05745 -0.00002 + 80 Torsion 4 7 6 12 104.55764 -0.00001 + 81 Torsion 4 7 6 16 -99.94130 0.00000 + 82 Torsion 4 2 1 14 -172.48825 -0.00002 + 83 Torsion 4 5 3 6 71.70611 0.00003 + 84 Torsion 4 5 3 9 177.05745 0.00002 + 85 Torsion 5 3 6 7 -39.02968 0.00001 + 86 Torsion 5 3 6 12 -162.01554 0.00001 + 87 Torsion 5 3 6 16 82.47974 0.00002 + 88 Torsion 5 3 1 14 -168.79711 0.00001 + 89 Torsion 5 4 7 6 39.02968 -0.00001 + 90 Torsion 5 4 7 11 162.01554 -0.00001 + 91 Torsion 5 4 7 17 -82.47974 -0.00002 + 92 Torsion 5 4 2 13 168.79711 -0.00001 + 93 Torsion 6 3 1 14 99.17534 -0.00004 + 94 Torsion 6 3 5 10 -53.12482 0.00001 + 95 Torsion 6 3 5 15 -176.10768 0.00002 + 96 Torsion 6 7 4 8 162.95112 0.00001 + 97 Torsion 7 4 2 13 -99.17534 0.00004 + 98 Torsion 7 4 5 10 53.12482 -0.00001 + 99 Torsion 7 4 5 15 176.10768 -0.00002 + 100 Torsion 7 6 3 9 -162.95112 -0.00001 + 101 Torsion 8 4 7 11 -74.06302 0.00001 + 102 Torsion 8 4 7 17 41.44170 0.00000 + 103 Torsion 8 4 2 13 14.26228 0.00000 + 104 Torsion 8 4 5 10 -52.22653 0.00000 + 105 Torsion 8 4 5 15 70.75634 -0.00001 + 106 Torsion 9 3 6 12 74.06302 -0.00001 + 107 Torsion 9 3 6 16 -41.44170 0.00000 + 108 Torsion 9 3 1 14 -14.26228 0.00000 + 109 Torsion 9 3 5 10 52.22653 0.00000 + 110 Torsion 9 3 5 15 -70.75634 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50083 0.00001 - 113 Torsion 12 6 7 17 -155.50083 -0.00001 + 112 Torsion 11 7 6 16 155.50107 0.00001 + 113 Torsion 12 6 7 17 -155.50107 -0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -7587,118 +7584,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39883 0.00000 - 2 Stretch 1 3 1.38620 0.00000 + 2 Stretch 1 3 1.38621 0.00000 3 Stretch 1 14 1.06957 0.00000 - 4 Stretch 2 4 1.38620 0.00000 + 4 Stretch 2 4 1.38621 0.00000 5 Stretch 2 13 1.06957 0.00000 6+Stretch r 3 6 2.20000 0.70711 - 7 Stretch 3 5 1.51885 0.00000 - 8 Stretch 3 9 1.07016 0.00000 + 7 Stretch 3 5 1.51884 0.00000 + 8 Stretch 3 9 1.07017 0.00000 9+Stretch r 4 7 2.20000 0.70711 - 10 Stretch 4 5 1.51885 0.00000 - 11 Stretch 4 8 1.07016 0.00000 + 10 Stretch 4 5 1.51884 0.00000 + 11 Stretch 4 8 1.07017 0.00000 12 Stretch 5 10 1.07665 0.00000 13 Stretch 5 15 1.09092 0.00000 - 14 Stretch 6 7 1.37403 0.00000 - 15 Stretch 6 12 1.07062 0.00000 + 14 Stretch 6 7 1.37404 0.00000 + 15 Stretch 6 12 1.07063 0.00000 16 Stretch 6 16 1.07362 0.00000 - 17 Stretch 7 11 1.07062 0.00000 + 17 Stretch 7 11 1.07063 0.00000 18 Stretch 7 17 1.07362 0.00000 - 19 Bend 1 2 4 109.27012 0.00000 - 20 Bend 1 2 13 125.12863 0.00000 - 21 Bend 1 3 6 99.39231 0.00000 - 22 Bend 1 3 5 106.68249 0.00000 - 23 Bend 1 3 9 124.80746 0.00000 - 24 Bend 2 1 3 109.27012 0.00000 - 25 Bend 2 1 14 125.12863 0.00000 - 26 Bend 2 4 7 99.39231 0.00000 - 27 Bend 2 4 5 106.68249 0.00000 - 28 Bend 2 4 8 124.80746 0.00000 - 29 Bend 3 6 7 102.33217 0.00000 - 30 Bend 3 6 12 95.93508 0.00000 - 31 Bend 3 6 16 92.21562 0.00000 - 32 Bend 3 1 14 125.13570 0.00000 - 33 Bend 3 5 4 99.22687 0.00000 - 34 Bend 3 5 10 115.91269 0.00000 - 35 Bend 3 5 15 107.80853 0.00000 - 36 Bend 4 7 6 102.33217 0.00000 - 37 Bend 4 7 11 95.93508 0.00000 - 38 Bend 4 7 17 92.21562 0.00000 - 39 Bend 4 2 13 125.13570 0.00000 - 40 Bend 4 5 10 115.91269 0.00000 - 41 Bend 4 5 15 107.80853 0.00000 - 42 Bend 5 3 6 89.23149 0.00000 - 43 Bend 5 3 9 123.10931 0.00000 - 44 Bend 5 4 7 89.23149 0.00000 - 45 Bend 5 4 8 123.10931 0.00000 - 46 Bend 6 3 9 103.24141 0.00000 - 47 Bend 6 7 11 120.46051 0.00000 - 48 Bend 6 7 17 120.12799 0.00000 - 49 Bend 7 4 8 103.24141 0.00000 - 50 Bend 7 6 12 120.46051 0.00000 - 51 Bend 7 6 16 120.12799 0.00000 - 52 Bend 10 5 15 109.42384 0.00000 - 53 Bend 11 7 17 115.08463 0.00000 - 54 Bend 12 6 16 115.08463 0.00000 - 55 Torsion 1 2 4 7 73.31206 0.00000 - 56 Torsion 1 2 4 5 -18.71540 0.00000 - 57 Torsion 1 2 4 8 -173.25002 0.00000 - 58 Torsion 1 3 6 7 67.75487 0.00000 - 59 Torsion 1 3 6 12 -55.23170 0.00000 - 60 Torsion 1 3 6 16 -170.73622 0.00000 - 61 Torsion 1 3 5 4 -27.86991 0.00000 - 62 Torsion 1 3 5 10 -152.69969 0.00000 - 63 Torsion 1 3 5 15 84.31656 0.00000 - 64 Torsion 2 1 3 6 -73.31206 0.00000 - 65 Torsion 2 1 3 5 18.71540 0.00000 - 66 Torsion 2 1 3 9 173.25002 0.00000 - 67 Torsion 2 4 7 6 -67.75487 0.00000 - 68 Torsion 2 4 7 11 55.23170 0.00000 - 69 Torsion 2 4 7 17 170.73622 0.00000 - 70 Torsion 2 4 5 3 27.86991 0.00000 - 71 Torsion 2 4 5 10 152.69969 0.00000 - 72 Torsion 2 4 5 15 -84.31656 0.00000 + 19 Bend 1 2 4 109.26999 0.00000 + 20 Bend 1 2 13 125.12889 0.00000 + 21 Bend 1 3 6 99.39194 0.00000 + 22 Bend 1 3 5 106.68259 0.00000 + 23 Bend 1 3 9 124.80719 0.00000 + 24 Bend 2 1 3 109.26999 0.00000 + 25 Bend 2 1 14 125.12889 0.00000 + 26 Bend 2 4 7 99.39194 0.00000 + 27 Bend 2 4 5 106.68259 0.00000 + 28 Bend 2 4 8 124.80719 0.00000 + 29 Bend 3 6 7 102.33213 0.00000 + 30 Bend 3 6 12 95.93457 0.00000 + 31 Bend 3 6 16 92.21603 0.00000 + 32 Bend 3 1 14 125.13559 0.00000 + 33 Bend 3 5 4 99.22705 0.00000 + 34 Bend 3 5 10 115.91327 0.00000 + 35 Bend 3 5 15 107.80828 0.00000 + 36 Bend 4 7 6 102.33213 0.00000 + 37 Bend 4 7 11 95.93457 0.00000 + 38 Bend 4 7 17 92.21603 0.00000 + 39 Bend 4 2 13 125.13559 0.00000 + 40 Bend 4 5 10 115.91327 0.00000 + 41 Bend 4 5 15 107.80828 0.00000 + 42 Bend 5 3 6 89.23167 0.00000 + 43 Bend 5 3 9 123.10954 0.00000 + 44 Bend 5 4 7 89.23167 0.00000 + 45 Bend 5 4 8 123.10954 0.00000 + 46 Bend 6 3 9 103.24151 0.00000 + 47 Bend 6 7 11 120.46001 0.00000 + 48 Bend 6 7 17 120.12836 0.00000 + 49 Bend 7 4 8 103.24151 0.00000 + 50 Bend 7 6 12 120.46001 0.00000 + 51 Bend 7 6 16 120.12836 0.00000 + 52 Bend 10 5 15 109.42300 0.00000 + 53 Bend 11 7 17 115.08482 0.00000 + 54 Bend 12 6 16 115.08482 0.00000 + 55 Torsion 1 2 4 7 73.31229 0.00000 + 56 Torsion 1 2 4 5 -18.71526 0.00000 + 57 Torsion 1 2 4 8 -173.25009 0.00000 + 58 Torsion 1 3 6 7 67.75513 0.00000 + 59 Torsion 1 3 6 12 -55.23074 0.00000 + 60 Torsion 1 3 6 16 -170.73545 0.00000 + 61 Torsion 1 3 5 4 -27.86978 0.00000 + 62 Torsion 1 3 5 10 -152.70071 0.00000 + 63 Torsion 1 3 5 15 84.31643 0.00000 + 64 Torsion 2 1 3 6 -73.31229 0.00000 + 65 Torsion 2 1 3 5 18.71526 0.00000 + 66 Torsion 2 1 3 9 173.25009 0.00000 + 67 Torsion 2 4 7 6 -67.75513 0.00000 + 68 Torsion 2 4 7 11 55.23074 0.00000 + 69 Torsion 2 4 7 17 170.73545 0.00000 + 70 Torsion 2 4 5 3 27.86978 0.00000 + 71 Torsion 2 4 5 10 152.70071 0.00000 + 72 Torsion 2 4 5 15 -84.31643 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00000 - 75 Torsion 3 6 7 17 99.94070 0.00000 + 74 Torsion 3 6 7 11 -104.55764 0.00000 + 75 Torsion 3 6 7 17 99.94130 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48808 0.00000 - 78 Torsion 3 5 4 7 -71.70631 0.00000 - 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55848 0.00000 - 81 Torsion 4 7 6 16 -99.94070 0.00000 - 82 Torsion 4 2 1 14 -172.48808 0.00000 - 83 Torsion 4 5 3 6 71.70631 0.00000 - 84 Torsion 4 5 3 9 177.05737 0.00000 - 85 Torsion 5 3 6 7 -39.02982 0.00000 - 86 Torsion 5 3 6 12 -162.01639 0.00000 - 87 Torsion 5 3 6 16 82.47910 0.00000 - 88 Torsion 5 3 1 14 -168.79718 0.00000 - 89 Torsion 5 4 7 6 39.02982 0.00000 - 90 Torsion 5 4 7 11 162.01639 0.00000 - 91 Torsion 5 4 7 17 -82.47910 0.00000 - 92 Torsion 5 4 2 13 168.79718 0.00000 - 93 Torsion 6 3 1 14 99.17537 0.00000 - 94 Torsion 6 3 5 10 -53.12347 0.00000 - 95 Torsion 6 3 5 15 -176.10722 0.00000 - 96 Torsion 6 7 4 8 162.95096 0.00000 - 97 Torsion 7 4 2 13 -99.17537 0.00000 - 98 Torsion 7 4 5 10 53.12347 0.00000 - 99 Torsion 7 4 5 15 176.10722 0.00000 - 100 Torsion 7 6 3 9 -162.95096 0.00000 - 101 Torsion 8 4 7 11 -74.06247 0.00000 - 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 0.00000 - 106 Torsion 9 3 6 12 74.06247 0.00000 - 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00000 + 77 Torsion 3 1 2 13 172.48825 0.00000 + 78 Torsion 3 5 4 7 -71.70611 0.00000 + 79 Torsion 3 5 4 8 -177.05745 0.00000 + 80 Torsion 4 7 6 12 104.55764 0.00000 + 81 Torsion 4 7 6 16 -99.94130 0.00000 + 82 Torsion 4 2 1 14 -172.48825 0.00000 + 83 Torsion 4 5 3 6 71.70611 0.00000 + 84 Torsion 4 5 3 9 177.05745 0.00000 + 85 Torsion 5 3 6 7 -39.02968 0.00000 + 86 Torsion 5 3 6 12 -162.01554 0.00000 + 87 Torsion 5 3 6 16 82.47974 0.00000 + 88 Torsion 5 3 1 14 -168.79711 0.00000 + 89 Torsion 5 4 7 6 39.02968 0.00000 + 90 Torsion 5 4 7 11 162.01554 0.00000 + 91 Torsion 5 4 7 17 -82.47974 0.00000 + 92 Torsion 5 4 2 13 168.79711 0.00000 + 93 Torsion 6 3 1 14 99.17534 0.00000 + 94 Torsion 6 3 5 10 -53.12482 0.00000 + 95 Torsion 6 3 5 15 -176.10768 0.00000 + 96 Torsion 6 7 4 8 162.95112 0.00000 + 97 Torsion 7 4 2 13 -99.17534 0.00000 + 98 Torsion 7 4 5 10 53.12482 0.00000 + 99 Torsion 7 4 5 15 176.10768 0.00000 + 100 Torsion 7 6 3 9 -162.95112 0.00000 + 101 Torsion 8 4 7 11 -74.06302 0.00000 + 102 Torsion 8 4 7 17 41.44170 0.00000 + 103 Torsion 8 4 2 13 14.26228 0.00000 + 104 Torsion 8 4 5 10 -52.22653 0.00000 + 105 Torsion 8 4 5 15 70.75634 0.00000 + 106 Torsion 9 3 6 12 74.06302 0.00000 + 107 Torsion 9 3 6 16 -41.44170 0.00000 + 108 Torsion 9 3 1 14 -14.26228 0.00000 + 109 Torsion 9 3 5 10 52.22653 0.00000 + 110 Torsion 9 3 5 15 -70.75634 0.00000 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50083 0.00000 - 113 Torsion 12 6 7 17 -155.50083 0.00000 + 112 Torsion 11 7 6 16 155.50107 0.00000 + 113 Torsion 12 6 7 17 -155.50107 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -7715,23 +7712,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.45225329 1.30541211 0.69942880 - 2 C 6.0000 -0.45225329 1.30541211 -0.69942880 - 3 C 6.0000 0.44717225 0.35498453 1.15692328 - 4 C 6.0000 0.44717225 0.35498453 -1.15692328 - 5 C 6.0000 1.38174791 0.04660520 0.00000000 - 6 C 6.0000 -0.68895750 -1.47020843 0.68697903 - 7 C 6.0000 -0.68895750 -1.47020843 -0.68697903 - 8 H 1.0000 0.72060898 0.21631157 -2.18223045 - 9 H 1.0000 0.72060898 0.21631157 2.18223045 - 10 H 1.0000 1.82224137 -0.93580807 0.00000000 - 11 H 1.0000 -1.56985481 -1.19511720 -1.22972881 - 12 H 1.0000 -1.56985481 -1.19511720 1.22972881 - 13 H 1.0000 -1.13141545 1.85672405 -1.31486933 - 14 H 1.0000 -1.13141545 1.85672405 1.31486933 - 15 H 1.0000 2.17209586 0.79857178 0.00000000 - 16 H 1.0000 0.00282665 -2.08963754 1.22586529 - 17 H 1.0000 0.00282665 -2.08963754 -1.22586529 + 1 C 6.0000 -0.45225771 1.30540919 0.69943067 + 2 C 6.0000 -0.45225771 1.30540919 -0.69943067 + 3 C 6.0000 0.44717656 0.35498222 1.15692368 + 4 C 6.0000 0.44717656 0.35498222 -1.15692368 + 5 C 6.0000 1.38175024 0.04660576 0.00000000 + 6 C 6.0000 -0.68895785 -1.47020623 0.68698092 + 7 C 6.0000 -0.68895785 -1.47020623 -0.68698092 + 8 H 1.0000 0.72061225 0.21631165 -2.18223365 + 9 H 1.0000 0.72061225 0.21631165 2.18223365 + 10 H 1.0000 1.82226796 -0.93580166 0.00000000 + 11 H 1.0000 -1.56985864 -1.19509698 -1.22972501 + 12 H 1.0000 -1.56985864 -1.19509698 1.22972501 + 13 H 1.0000 -1.13142180 1.85672019 -1.31487779 + 14 H 1.0000 -1.13142180 1.85672019 1.31487779 + 15 H 1.0000 2.17209006 0.79857690 0.00000000 + 16 H 1.0000 0.00281813 -2.08964474 1.22587548 + 17 H 1.0000 0.00281813 -2.08964474 -1.22587548 Atomic Mass ----------- @@ -7740,13 +7737,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9137916347 + Effective nuclear repulsion energy (a.u.) 296.9134208616 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0013096566 0.0022963211 0.0000000000 + 0.0013064824 0.0022907311 0.0000000000 Symmetry information -------------------- @@ -7775,28 +7772,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 39.2s + Forming initial guess at 46.4s - Starting SCF solution at 39.2s + Starting SCF solution at 46.5s Final RHF results ------------------ - Total SCF energy = -269.270167303733 - One-electron energy = -951.211924697175 - Two-electron energy = 385.027965758754 - Nuclear repulsion energy = 296.913791634688 + Total SCF energy = -269.270167294403 + One-electron energy = -951.211202431603 + Two-electron energy = 385.027614275573 + Nuclear repulsion energy = 296.913420861627 - Time for solution = 0.5s + Time for solution = 0.8s NWChem Gradients Module @@ -7808,28 +7805,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.854635 2.466871 1.321729 -0.000070 0.000102 -0.000085 - 2 C -0.854635 2.466871 -1.321729 -0.000070 0.000102 0.000085 - 3 C 0.845033 0.670823 2.186268 0.000694 0.000968 0.000314 - 4 C 0.845033 0.670823 -2.186268 0.000694 0.000968 -0.000314 - 5 C 2.611125 0.088071 0.000000 0.000045 0.000056 0.000000 - 6 C -1.301941 -2.778291 1.298202 -0.000652 -0.001050 -0.000211 - 7 C -1.301941 -2.778291 -1.298202 -0.000652 -0.001050 0.000211 - 8 H 1.361754 0.408770 -4.123818 -0.000003 0.000012 -0.000004 - 9 H 1.361754 0.408770 4.123818 -0.000003 0.000012 0.000004 - 10 H 3.443537 -1.768421 0.000000 0.000007 0.000029 0.000000 - 11 H -2.966595 -2.258444 -2.323850 0.000024 -0.000042 0.000016 - 12 H -2.966595 -2.258444 2.323850 0.000024 -0.000042 -0.000016 - 13 H -2.138065 3.508700 -2.484743 0.000012 -0.000011 0.000003 - 14 H -2.138065 3.508700 2.484743 0.000012 -0.000011 -0.000003 - 15 H 4.104666 1.509082 0.000000 0.000049 -0.000020 0.000000 - 16 H 0.005342 -3.948842 2.316550 -0.000055 -0.000012 -0.000005 - 17 H 0.005342 -3.948842 -2.316550 -0.000055 -0.000012 0.000005 + 1 C -0.854643 2.466866 1.321732 -0.000069 0.000101 -0.000085 + 2 C -0.854643 2.466866 -1.321732 -0.000069 0.000101 0.000085 + 3 C 0.845041 0.670819 2.186269 0.000696 0.000966 0.000312 + 4 C 0.845041 0.670819 -2.186269 0.000696 0.000966 -0.000312 + 5 C 2.611129 0.088072 0.000000 0.000041 0.000057 0.000000 + 6 C -1.301942 -2.778287 1.298206 -0.000648 -0.001047 -0.000211 + 7 C -1.301942 -2.778287 -1.298206 -0.000648 -0.001047 0.000211 + 8 H 1.361760 0.408770 -4.123824 -0.000004 0.000012 -0.000005 + 9 H 1.361760 0.408770 4.123824 -0.000004 0.000012 0.000005 + 10 H 3.443587 -1.768409 0.000000 0.000008 0.000028 0.000000 + 11 H -2.966603 -2.258406 -2.323843 0.000020 -0.000040 0.000015 + 12 H -2.966603 -2.258406 2.323843 0.000020 -0.000040 -0.000015 + 13 H -2.138077 3.508692 -2.484759 0.000011 -0.000010 0.000002 + 14 H -2.138077 3.508692 2.484759 0.000011 -0.000010 -0.000002 + 15 H 4.104655 1.509092 0.000000 0.000049 -0.000021 0.000000 + 16 H 0.005325 -3.948856 2.316569 -0.000054 -0.000013 -0.000003 + 17 H 0.005325 -3.948856 -2.316569 -0.000054 -0.000013 0.000003 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -269.27016730 3.4D-06 0.00129 0.00017 0.00035 0.00073 40.4 +@ 1 -269.27016729 3.4D-06 0.00129 0.00017 0.00035 0.00073 48.1 ok ok ok @@ -7845,118 +7842,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39886 0.00001 - 2 Stretch 1 3 1.38621 0.00013 + 2 Stretch 1 3 1.38622 0.00013 3 Stretch 1 14 1.06957 -0.00001 - 4 Stretch 2 4 1.38621 0.00013 + 4 Stretch 2 4 1.38622 0.00013 5 Stretch 2 13 1.06957 -0.00001 6+Stretch r 3 6 2.20067 0.00129 7 Stretch 3 5 1.51888 0.00010 - 8 Stretch 3 9 1.07016 0.00000 + 8 Stretch 3 9 1.07017 0.00000 9+Stretch r 4 7 2.20067 0.00129 10 Stretch 4 5 1.51888 0.00010 - 11 Stretch 4 8 1.07016 0.00000 + 11 Stretch 4 8 1.07017 0.00000 12 Stretch 5 10 1.07665 -0.00002 13 Stretch 5 15 1.09092 0.00002 14 Stretch 6 7 1.37396 -0.00010 - 15 Stretch 6 12 1.07062 -0.00004 + 15 Stretch 6 12 1.07063 -0.00003 16 Stretch 6 16 1.07362 -0.00003 - 17 Stretch 7 11 1.07062 -0.00004 + 17 Stretch 7 11 1.07063 -0.00003 18 Stretch 7 17 1.07362 -0.00003 - 19 Bend 1 2 4 109.27074 0.00002 - 20 Bend 1 2 13 125.12842 -0.00001 - 21 Bend 1 3 6 99.39259 0.00001 - 22 Bend 1 3 5 106.68161 -0.00003 - 23 Bend 1 3 9 124.80792 0.00001 - 24 Bend 2 1 3 109.27074 0.00002 - 25 Bend 2 1 14 125.12842 -0.00001 - 26 Bend 2 4 7 99.39259 0.00001 - 27 Bend 2 4 5 106.68161 -0.00003 - 28 Bend 2 4 8 124.80792 0.00001 - 29 Bend 3 6 7 102.33021 -0.00007 - 30 Bend 3 6 12 95.93590 0.00003 - 31 Bend 3 6 16 92.21641 0.00004 - 32 Bend 3 1 14 125.13537 -0.00002 - 33 Bend 3 5 4 99.22757 0.00001 - 34 Bend 3 5 10 115.91279 0.00001 - 35 Bend 3 5 15 107.80796 -0.00001 - 36 Bend 4 7 6 102.33021 -0.00007 - 37 Bend 4 7 11 95.93590 0.00003 - 38 Bend 4 7 17 92.21641 0.00004 - 39 Bend 4 2 13 125.13537 -0.00002 - 40 Bend 4 5 10 115.91279 0.00001 - 41 Bend 4 5 15 107.80796 -0.00001 - 42 Bend 5 3 6 89.23304 0.00006 - 43 Bend 5 3 9 123.10956 0.00001 - 44 Bend 5 4 7 89.23304 0.00006 - 45 Bend 5 4 8 123.10956 0.00001 - 46 Bend 6 3 9 103.24015 -0.00004 - 47 Bend 6 7 11 120.46074 0.00000 - 48 Bend 6 7 17 120.12808 0.00001 - 49 Bend 7 4 8 103.24015 -0.00004 - 50 Bend 7 6 12 120.46074 0.00000 - 51 Bend 7 6 16 120.12808 0.00001 - 52 Bend 10 5 15 109.42400 -0.00001 - 53 Bend 11 7 17 115.08449 -0.00001 - 54 Bend 12 6 16 115.08449 -0.00001 - 55 Torsion 1 2 4 7 73.31391 0.00006 - 56 Torsion 1 2 4 5 -18.71512 0.00000 - 57 Torsion 1 2 4 8 -173.24937 0.00002 - 58 Torsion 1 3 6 7 67.75464 -0.00001 - 59 Torsion 1 3 6 12 -55.23191 -0.00001 - 60 Torsion 1 3 6 16 -170.73647 0.00000 - 61 Torsion 1 3 5 4 -27.86958 0.00000 - 62 Torsion 1 3 5 10 -152.70004 -0.00002 - 63 Torsion 1 3 5 15 84.31639 -0.00001 - 64 Torsion 2 1 3 6 -73.31391 -0.00006 - 65 Torsion 2 1 3 5 18.71512 0.00000 - 66 Torsion 2 1 3 9 173.24937 -0.00002 - 67 Torsion 2 4 7 6 -67.75464 0.00001 - 68 Torsion 2 4 7 11 55.23191 0.00001 - 69 Torsion 2 4 7 17 170.73647 0.00000 - 70 Torsion 2 4 5 3 27.86958 0.00000 - 71 Torsion 2 4 5 10 152.70004 0.00002 - 72 Torsion 2 4 5 15 -84.31639 0.00001 + 19 Bend 1 2 4 109.27061 0.00002 + 20 Bend 1 2 13 125.12868 -0.00001 + 21 Bend 1 3 6 99.39222 0.00001 + 22 Bend 1 3 5 106.68171 -0.00003 + 23 Bend 1 3 9 124.80765 0.00001 + 24 Bend 2 1 3 109.27061 0.00002 + 25 Bend 2 1 14 125.12868 -0.00001 + 26 Bend 2 4 7 99.39222 0.00001 + 27 Bend 2 4 5 106.68171 -0.00003 + 28 Bend 2 4 8 124.80765 0.00001 + 29 Bend 3 6 7 102.33018 -0.00007 + 30 Bend 3 6 12 95.93538 0.00003 + 31 Bend 3 6 16 92.21683 0.00004 + 32 Bend 3 1 14 125.13526 -0.00002 + 33 Bend 3 5 4 99.22775 0.00001 + 34 Bend 3 5 10 115.91337 0.00001 + 35 Bend 3 5 15 107.80772 -0.00001 + 36 Bend 4 7 6 102.33018 -0.00007 + 37 Bend 4 7 11 95.93538 0.00003 + 38 Bend 4 7 17 92.21683 0.00004 + 39 Bend 4 2 13 125.13526 -0.00002 + 40 Bend 4 5 10 115.91337 0.00001 + 41 Bend 4 5 15 107.80772 -0.00001 + 42 Bend 5 3 6 89.23322 0.00006 + 43 Bend 5 3 9 123.10979 0.00001 + 44 Bend 5 4 7 89.23322 0.00006 + 45 Bend 5 4 8 123.10979 0.00001 + 46 Bend 6 3 9 103.24025 -0.00004 + 47 Bend 6 7 11 120.46024 0.00000 + 48 Bend 6 7 17 120.12846 0.00001 + 49 Bend 7 4 8 103.24025 -0.00004 + 50 Bend 7 6 12 120.46024 0.00000 + 51 Bend 7 6 16 120.12846 0.00001 + 52 Bend 10 5 15 109.42316 -0.00001 + 53 Bend 11 7 17 115.08468 -0.00001 + 54 Bend 12 6 16 115.08468 -0.00001 + 55 Torsion 1 2 4 7 73.31413 0.00006 + 56 Torsion 1 2 4 5 -18.71498 0.00000 + 57 Torsion 1 2 4 8 -173.24944 0.00002 + 58 Torsion 1 3 6 7 67.75491 -0.00001 + 59 Torsion 1 3 6 12 -55.23095 -0.00001 + 60 Torsion 1 3 6 16 -170.73570 0.00000 + 61 Torsion 1 3 5 4 -27.86945 0.00000 + 62 Torsion 1 3 5 10 -152.70106 -0.00002 + 63 Torsion 1 3 5 15 84.31625 -0.00001 + 64 Torsion 2 1 3 6 -73.31413 -0.00006 + 65 Torsion 2 1 3 5 18.71498 0.00000 + 66 Torsion 2 1 3 9 173.24944 -0.00002 + 67 Torsion 2 4 7 6 -67.75491 0.00001 + 68 Torsion 2 4 7 11 55.23095 0.00001 + 69 Torsion 2 4 7 17 170.73570 0.00000 + 70 Torsion 2 4 5 3 27.86945 0.00000 + 71 Torsion 2 4 5 10 152.70106 0.00002 + 72 Torsion 2 4 5 15 -84.31625 0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55825 0.00000 - 75 Torsion 3 6 7 17 99.94045 0.00000 + 74 Torsion 3 6 7 11 -104.55742 0.00000 + 75 Torsion 3 6 7 17 99.94105 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48878 0.00002 - 78 Torsion 3 5 4 7 -71.70737 -0.00003 - 79 Torsion 3 5 4 8 -177.05799 -0.00002 - 80 Torsion 4 7 6 12 104.55825 0.00000 - 81 Torsion 4 7 6 16 -99.94045 0.00000 - 82 Torsion 4 2 1 14 -172.48878 -0.00002 - 83 Torsion 4 5 3 6 71.70737 0.00003 - 84 Torsion 4 5 3 9 177.05799 0.00002 - 85 Torsion 5 3 6 7 -39.02942 0.00001 - 86 Torsion 5 3 6 12 -162.01598 0.00001 - 87 Torsion 5 3 6 16 82.47947 0.00001 - 88 Torsion 5 3 1 14 -168.79675 0.00002 - 89 Torsion 5 4 7 6 39.02942 -0.00001 - 90 Torsion 5 4 7 11 162.01598 -0.00001 - 91 Torsion 5 4 7 17 -82.47947 -0.00001 - 92 Torsion 5 4 2 13 168.79675 -0.00002 - 93 Torsion 6 3 1 14 99.17422 -0.00004 - 94 Torsion 6 3 5 10 -53.12308 0.00001 - 95 Torsion 6 3 5 15 -176.10666 0.00002 - 96 Torsion 6 7 4 8 162.95107 0.00001 - 97 Torsion 7 4 2 13 -99.17422 0.00004 - 98 Torsion 7 4 5 10 53.12308 -0.00001 - 99 Torsion 7 4 5 15 176.10666 -0.00002 - 100 Torsion 7 6 3 9 -162.95107 -0.00001 - 101 Torsion 8 4 7 11 -74.06238 0.00001 - 102 Torsion 8 4 7 17 41.44218 0.00000 - 103 Torsion 8 4 2 13 14.26250 0.00000 - 104 Torsion 8 4 5 10 -52.22754 0.00000 - 105 Torsion 8 4 5 15 70.75604 -0.00001 - 106 Torsion 9 3 6 12 74.06238 -0.00001 - 107 Torsion 9 3 6 16 -41.44218 0.00000 - 108 Torsion 9 3 1 14 -14.26250 0.00000 - 109 Torsion 9 3 5 10 52.22754 0.00000 - 110 Torsion 9 3 5 15 -70.75604 0.00001 + 77 Torsion 3 1 2 13 172.48894 0.00002 + 78 Torsion 3 5 4 7 -71.70717 -0.00003 + 79 Torsion 3 5 4 8 -177.05807 -0.00002 + 80 Torsion 4 7 6 12 104.55742 0.00000 + 81 Torsion 4 7 6 16 -99.94105 0.00000 + 82 Torsion 4 2 1 14 -172.48894 -0.00002 + 83 Torsion 4 5 3 6 71.70717 0.00003 + 84 Torsion 4 5 3 9 177.05807 0.00002 + 85 Torsion 5 3 6 7 -39.02928 0.00001 + 86 Torsion 5 3 6 12 -162.01513 0.00001 + 87 Torsion 5 3 6 16 82.48011 0.00001 + 88 Torsion 5 3 1 14 -168.79668 0.00002 + 89 Torsion 5 4 7 6 39.02928 -0.00001 + 90 Torsion 5 4 7 11 162.01513 -0.00001 + 91 Torsion 5 4 7 17 -82.48011 -0.00001 + 92 Torsion 5 4 2 13 168.79668 -0.00002 + 93 Torsion 6 3 1 14 99.17420 -0.00004 + 94 Torsion 6 3 5 10 -53.12444 0.00001 + 95 Torsion 6 3 5 15 -176.10712 0.00002 + 96 Torsion 6 7 4 8 162.95122 0.00001 + 97 Torsion 7 4 2 13 -99.17420 0.00004 + 98 Torsion 7 4 5 10 53.12444 -0.00001 + 99 Torsion 7 4 5 15 176.10712 -0.00002 + 100 Torsion 7 6 3 9 -162.95122 -0.00001 + 101 Torsion 8 4 7 11 -74.06292 0.00001 + 102 Torsion 8 4 7 17 41.44183 0.00000 + 103 Torsion 8 4 2 13 14.26222 0.00000 + 104 Torsion 8 4 5 10 -52.22647 0.00000 + 105 Torsion 8 4 5 15 70.75622 -0.00001 + 106 Torsion 9 3 6 12 74.06292 -0.00001 + 107 Torsion 9 3 6 16 -41.44183 0.00000 + 108 Torsion 9 3 1 14 -14.26222 0.00000 + 109 Torsion 9 3 5 10 52.22647 0.00000 + 110 Torsion 9 3 5 15 -70.75622 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50129 0.00000 - 113 Torsion 12 6 7 17 -155.50129 0.00000 + 112 Torsion 11 7 6 16 155.50153 0.00000 + 113 Torsion 12 6 7 17 -155.50153 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -7977,118 +7974,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.39886 0.10850 - 2 Stretch 1 3 1.38621 -0.11439 - 3 Stretch 1 14 1.06957 0.00203 - 4 Stretch 2 4 1.38621 -0.11439 - 5 Stretch 2 13 1.06957 0.00203 - 6+Stretch r 3 6 2.20067 0.59524 - 7 Stretch 3 5 1.51888 0.00220 - 8 Stretch 3 9 1.07016 -0.00338 - 9+Stretch r 4 7 2.20067 0.59524 - 10 Stretch 4 5 1.51888 0.00220 - 11 Stretch 4 8 1.07016 -0.00338 - 12 Stretch 5 10 1.07665 0.00306 - 13 Stretch 5 15 1.09092 -0.00466 - 14 Stretch 6 7 1.37396 -0.14436 - 15 Stretch 6 12 1.07062 -0.00111 - 16 Stretch 6 16 1.07362 -0.00102 - 17 Stretch 7 11 1.07062 -0.00111 - 18 Stretch 7 17 1.07362 -0.00102 - 19 Bend 1 2 4 109.27074 0.00608 - 20 Bend 1 2 13 125.12842 -0.00653 - 21 Bend 1 3 6 99.39259 -0.02824 - 22 Bend 1 3 5 106.68161 0.01291 - 23 Bend 1 3 9 124.80792 0.02193 - 24 Bend 2 1 3 109.27074 0.00608 - 25 Bend 2 1 14 125.12842 -0.00653 - 26 Bend 2 4 7 99.39259 -0.02824 - 27 Bend 2 4 5 106.68161 0.01291 - 28 Bend 2 4 8 124.80792 0.02193 - 29 Bend 3 6 7 102.33021 -0.01417 - 30 Bend 3 6 12 95.93590 -0.06895 - 31 Bend 3 6 16 92.21641 -0.07059 - 32 Bend 3 1 14 125.13537 0.00263 - 33 Bend 3 5 4 99.22757 0.04630 - 34 Bend 3 5 10 115.91279 0.02107 - 35 Bend 3 5 15 107.80796 -0.05322 - 36 Bend 4 7 6 102.33021 -0.01417 - 37 Bend 4 7 11 95.93590 -0.06895 - 38 Bend 4 7 17 92.21641 -0.07059 - 39 Bend 4 2 13 125.13537 0.00263 - 40 Bend 4 5 10 115.91279 0.02107 - 41 Bend 4 5 15 107.80796 -0.05322 - 42 Bend 5 3 6 89.23304 -0.05408 - 43 Bend 5 3 9 123.10956 0.01509 - 44 Bend 5 4 7 89.23304 -0.05408 - 45 Bend 5 4 8 123.10956 0.01509 - 46 Bend 6 3 9 103.24015 -0.02841 - 47 Bend 6 7 11 120.46074 0.03471 - 48 Bend 6 7 17 120.12808 0.02859 - 49 Bend 7 4 8 103.24015 -0.02841 - 50 Bend 7 6 12 120.46074 0.03471 - 51 Bend 7 6 16 120.12808 0.02859 - 52 Bend 10 5 15 109.42400 0.00966 - 53 Bend 11 7 17 115.08449 -0.00188 - 54 Bend 12 6 16 115.08449 -0.00188 - 55 Torsion 1 2 4 7 73.31391 0.02554 - 56 Torsion 1 2 4 5 -18.71512 0.08915 - 57 Torsion 1 2 4 8 -173.24937 -0.02453 - 58 Torsion 1 3 6 7 67.75464 0.00594 - 59 Torsion 1 3 6 12 -55.23191 -0.00438 - 60 Torsion 1 3 6 16 -170.73647 0.01333 - 61 Torsion 1 3 5 4 -27.86958 0.12589 - 62 Torsion 1 3 5 10 -152.70004 0.05595 - 63 Torsion 1 3 5 15 84.31639 0.07047 - 64 Torsion 2 1 3 6 -73.31391 -0.02554 - 65 Torsion 2 1 3 5 18.71512 -0.08915 - 66 Torsion 2 1 3 9 173.24937 0.02453 - 67 Torsion 2 4 7 6 -67.75464 -0.00594 - 68 Torsion 2 4 7 11 55.23191 0.00438 - 69 Torsion 2 4 7 17 170.73647 -0.01333 - 70 Torsion 2 4 5 3 27.86958 -0.12589 - 71 Torsion 2 4 5 10 152.70004 -0.05595 - 72 Torsion 2 4 5 15 -84.31639 -0.07047 + 2 Stretch 1 3 1.38622 -0.11442 + 3 Stretch 1 14 1.06957 0.00202 + 4 Stretch 2 4 1.38622 -0.11442 + 5 Stretch 2 13 1.06957 0.00202 + 6+Stretch r 3 6 2.20067 0.59512 + 7 Stretch 3 5 1.51888 0.00216 + 8 Stretch 3 9 1.07017 -0.00340 + 9+Stretch r 4 7 2.20067 0.59512 + 10 Stretch 4 5 1.51888 0.00216 + 11 Stretch 4 8 1.07017 -0.00340 + 12 Stretch 5 10 1.07665 0.00304 + 13 Stretch 5 15 1.09092 -0.00473 + 14 Stretch 6 7 1.37396 -0.14442 + 15 Stretch 6 12 1.07063 -0.00110 + 16 Stretch 6 16 1.07362 -0.00101 + 17 Stretch 7 11 1.07063 -0.00110 + 18 Stretch 7 17 1.07362 -0.00101 + 19 Bend 1 2 4 109.27061 0.00608 + 20 Bend 1 2 13 125.12868 -0.00656 + 21 Bend 1 3 6 99.39222 -0.02823 + 22 Bend 1 3 5 106.68171 0.01293 + 23 Bend 1 3 9 124.80765 0.02195 + 24 Bend 2 1 3 109.27061 0.00608 + 25 Bend 2 1 14 125.12868 -0.00656 + 26 Bend 2 4 7 99.39222 -0.02823 + 27 Bend 2 4 5 106.68171 0.01293 + 28 Bend 2 4 8 124.80765 0.02195 + 29 Bend 3 6 7 102.33018 -0.01415 + 30 Bend 3 6 12 95.93538 -0.06896 + 31 Bend 3 6 16 92.21683 -0.07064 + 32 Bend 3 1 14 125.13526 0.00266 + 33 Bend 3 5 4 99.22775 0.04633 + 34 Bend 3 5 10 115.91337 0.02106 + 35 Bend 3 5 15 107.80772 -0.05321 + 36 Bend 4 7 6 102.33018 -0.01415 + 37 Bend 4 7 11 95.93538 -0.06896 + 38 Bend 4 7 17 92.21683 -0.07064 + 39 Bend 4 2 13 125.13526 0.00266 + 40 Bend 4 5 10 115.91337 0.02106 + 41 Bend 4 5 15 107.80772 -0.05321 + 42 Bend 5 3 6 89.23322 -0.05416 + 43 Bend 5 3 9 123.10979 0.01509 + 44 Bend 5 4 7 89.23322 -0.05416 + 45 Bend 5 4 8 123.10979 0.01509 + 46 Bend 6 3 9 103.24025 -0.02843 + 47 Bend 6 7 11 120.46024 0.03473 + 48 Bend 6 7 17 120.12846 0.02860 + 49 Bend 7 4 8 103.24025 -0.02843 + 50 Bend 7 6 12 120.46024 0.03473 + 51 Bend 7 6 16 120.12846 0.02860 + 52 Bend 10 5 15 109.42316 0.00964 + 53 Bend 11 7 17 115.08468 -0.00190 + 54 Bend 12 6 16 115.08468 -0.00190 + 55 Torsion 1 2 4 7 73.31413 0.02552 + 56 Torsion 1 2 4 5 -18.71498 0.08921 + 57 Torsion 1 2 4 8 -173.24944 -0.02456 + 58 Torsion 1 3 6 7 67.75491 0.00594 + 59 Torsion 1 3 6 12 -55.23095 -0.00441 + 60 Torsion 1 3 6 16 -170.73570 0.01333 + 61 Torsion 1 3 5 4 -27.86945 0.12596 + 62 Torsion 1 3 5 10 -152.70106 0.05602 + 63 Torsion 1 3 5 15 84.31625 0.07058 + 64 Torsion 2 1 3 6 -73.31413 -0.02552 + 65 Torsion 2 1 3 5 18.71498 -0.08920 + 66 Torsion 2 1 3 9 173.24944 0.02456 + 67 Torsion 2 4 7 6 -67.75491 -0.00594 + 68 Torsion 2 4 7 11 55.23095 0.00441 + 69 Torsion 2 4 7 17 170.73570 -0.01333 + 70 Torsion 2 4 5 3 27.86945 -0.12596 + 71 Torsion 2 4 5 10 152.70106 -0.05602 + 72 Torsion 2 4 5 15 -84.31625 -0.07058 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55825 0.08042 - 75 Torsion 3 6 7 17 99.94045 -0.08439 + 74 Torsion 3 6 7 11 -104.55742 0.08041 + 75 Torsion 3 6 7 17 99.94105 -0.08444 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.48878 0.01788 - 78 Torsion 3 5 4 7 -71.70737 -0.08056 - 79 Torsion 3 5 4 8 -177.05799 -0.01244 - 80 Torsion 4 7 6 12 104.55825 -0.08042 - 81 Torsion 4 7 6 16 -99.94045 0.08439 - 82 Torsion 4 2 1 14 -172.48878 -0.01788 - 83 Torsion 4 5 3 6 71.70737 0.08056 - 84 Torsion 4 5 3 9 177.05799 0.01244 - 85 Torsion 5 3 6 7 -39.02942 0.00298 - 86 Torsion 5 3 6 12 -162.01598 -0.00733 - 87 Torsion 5 3 6 16 82.47947 0.01038 - 88 Torsion 5 3 1 14 -168.79675 -0.07212 - 89 Torsion 5 4 7 6 39.02942 -0.00298 - 90 Torsion 5 4 7 11 162.01598 0.00733 - 91 Torsion 5 4 7 17 -82.47947 -0.01038 - 92 Torsion 5 4 2 13 168.79675 0.07212 - 93 Torsion 6 3 1 14 99.17422 -0.00851 - 94 Torsion 6 3 5 10 -53.12308 0.01062 - 95 Torsion 6 3 5 15 -176.10666 0.02514 - 96 Torsion 6 7 4 8 162.95107 -0.00622 - 97 Torsion 7 4 2 13 -99.17422 0.00851 - 98 Torsion 7 4 5 10 53.12308 -0.01062 - 99 Torsion 7 4 5 15 176.10666 -0.02514 - 100 Torsion 7 6 3 9 -162.95107 0.00622 - 101 Torsion 8 4 7 11 -74.06238 0.00410 - 102 Torsion 8 4 7 17 41.44218 -0.01361 - 103 Torsion 8 4 2 13 14.26250 -0.04156 - 104 Torsion 8 4 5 10 -52.22754 0.05750 - 105 Torsion 8 4 5 15 70.75604 0.04298 - 106 Torsion 9 3 6 12 74.06238 -0.00410 - 107 Torsion 9 3 6 16 -41.44218 0.01361 - 108 Torsion 9 3 1 14 -14.26250 0.04156 - 109 Torsion 9 3 5 10 52.22754 -0.05750 - 110 Torsion 9 3 5 15 -70.75604 -0.04298 + 77 Torsion 3 1 2 13 172.48894 0.01785 + 78 Torsion 3 5 4 7 -71.70717 -0.08062 + 79 Torsion 3 5 4 8 -177.05807 -0.01242 + 80 Torsion 4 7 6 12 104.55742 -0.08041 + 81 Torsion 4 7 6 16 -99.94105 0.08444 + 82 Torsion 4 2 1 14 -172.48894 -0.01785 + 83 Torsion 4 5 3 6 71.70717 0.08062 + 84 Torsion 4 5 3 9 177.05807 0.01242 + 85 Torsion 5 3 6 7 -39.02928 0.00298 + 86 Torsion 5 3 6 12 -162.01513 -0.00737 + 87 Torsion 5 3 6 16 82.48011 0.01037 + 88 Torsion 5 3 1 14 -168.79668 -0.07220 + 89 Torsion 5 4 7 6 39.02928 -0.00298 + 90 Torsion 5 4 7 11 162.01513 0.00737 + 91 Torsion 5 4 7 17 -82.48011 -0.01037 + 92 Torsion 5 4 2 13 168.79668 0.07220 + 93 Torsion 6 3 1 14 99.17420 -0.00851 + 94 Torsion 6 3 5 10 -53.12444 0.01068 + 95 Torsion 6 3 5 15 -176.10712 0.02523 + 96 Torsion 6 7 4 8 162.95122 -0.00624 + 97 Torsion 7 4 2 13 -99.17420 0.00851 + 98 Torsion 7 4 5 10 53.12444 -0.01068 + 99 Torsion 7 4 5 15 176.10712 -0.02523 + 100 Torsion 7 6 3 9 -162.95122 0.00624 + 101 Torsion 8 4 7 11 -74.06292 0.00411 + 102 Torsion 8 4 7 17 41.44183 -0.01363 + 103 Torsion 8 4 2 13 14.26222 -0.04157 + 104 Torsion 8 4 5 10 -52.22647 0.05752 + 105 Torsion 8 4 5 15 70.75622 0.04297 + 106 Torsion 9 3 6 12 74.06292 -0.00411 + 107 Torsion 9 3 6 16 -41.44183 0.01363 + 108 Torsion 9 3 1 14 -14.26222 0.04157 + 109 Torsion 9 3 5 10 52.22647 -0.05752 + 110 Torsion 9 3 5 15 -70.75622 -0.04297 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.50129 0.16481 - 113 Torsion 12 6 7 17 -155.50129 -0.16481 + 112 Torsion 11 7 6 16 155.50153 0.16486 + 113 Torsion 12 6 7 17 -155.50153 -0.16486 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -8106,23 +8103,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.45170565 1.30528041 0.70025514 - 2 C 6.0000 -0.45170565 1.30528041 -0.70025514 - 3 C 6.0000 0.44767428 0.35719867 1.15706454 - 4 C 6.0000 0.44767428 0.35719867 -1.15706454 - 5 C 6.0000 1.38077038 0.04590828 0.00000000 - 6 C 6.0000 -0.68972734 -1.47188243 0.68597939 - 7 C 6.0000 -0.68972734 -1.47188243 -0.68597939 - 8 H 1.0000 0.71970172 0.21542765 -2.18224411 - 9 H 1.0000 0.71970172 0.21542765 2.18224411 - 10 H 1.0000 1.81933926 -0.93742171 0.00000000 - 11 H 1.0000 -1.56889975 -1.19374172 -1.22994813 - 12 H 1.0000 -1.56889975 -1.19374172 1.22994813 - 13 H 1.0000 -1.13220676 1.85538811 -1.31538848 - 14 H 1.0000 -1.13220676 1.85538811 1.31538848 - 15 H 1.0000 2.17268590 0.79618551 0.00000000 - 16 H 1.0000 0.00493514 -2.08685318 1.22622363 - 17 H 1.0000 0.00493514 -2.08685318 -1.22622363 + 1 C 6.0000 -0.45171070 1.30527897 0.70025489 + 2 C 6.0000 -0.45171070 1.30527897 -0.70025489 + 3 C 6.0000 0.44767403 0.35719305 1.15706574 + 4 C 6.0000 0.44767403 0.35719305 -1.15706574 + 5 C 6.0000 1.38077813 0.04591233 0.00000000 + 6 C 6.0000 -0.68973403 -1.47187221 0.68598120 + 7 C 6.0000 -0.68973403 -1.47187221 -0.68598120 + 8 H 1.0000 0.71972220 0.21542716 -2.18224276 + 9 H 1.0000 0.71972220 0.21542716 2.18224276 + 10 H 1.0000 1.81935145 -0.93741845 0.00000000 + 11 H 1.0000 -1.56890808 -1.19373702 -1.22994972 + 12 H 1.0000 -1.56890808 -1.19373702 1.22994972 + 13 H 1.0000 -1.13221553 1.85538645 -1.31538965 + 14 H 1.0000 -1.13221553 1.85538645 1.31538965 + 15 H 1.0000 2.17268642 0.79619262 0.00000000 + 16 H 1.0000 0.00492919 -2.08685384 1.22621399 + 17 H 1.0000 0.00492919 -2.08685384 -1.22621399 Atomic Mass ----------- @@ -8131,13 +8128,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9237041982 + Effective nuclear repulsion energy (a.u.) 296.9234339270 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0026386676 0.0034298888 0.0000000000 + -0.0028084217 0.0035740795 0.0000000000 Symmetry information -------------------- @@ -8166,28 +8163,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 40.7s + Forming initial guess at 48.4s - Starting SCF solution at 40.7s + Starting SCF solution at 48.4s Final RHF results ------------------ - Total SCF energy = -269.270158601975 - One-electron energy = -951.229431768317 - Two-electron energy = 385.035568968134 - Nuclear repulsion energy = 296.923704198208 + Total SCF energy = -269.270158586216 + One-electron energy = -951.228906314686 + Two-electron energy = 385.035313801510 + Nuclear repulsion energy = 296.923433926960 - Time for solution = 0.6s + Time for solution = 0.7s NWChem Gradients Module @@ -8199,28 +8196,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.853600 2.466622 1.323290 0.000125 0.000052 -0.000183 - 2 C -0.853600 2.466622 -1.323290 0.000125 0.000052 0.000183 - 3 C 0.845982 0.675008 2.186535 -0.000078 0.000009 0.000031 - 4 C 0.845982 0.675008 -2.186535 -0.000078 0.000009 -0.000031 - 5 C 2.609278 0.086754 0.000000 -0.000024 0.000106 0.000000 - 6 C -1.303396 -2.781454 1.296313 0.000025 -0.000017 -0.000067 - 7 C -1.303396 -2.781454 -1.296313 0.000025 -0.000017 0.000067 - 8 H 1.360039 0.407099 -4.123843 0.000002 -0.000015 0.000019 - 9 H 1.360039 0.407099 4.123843 0.000002 -0.000015 -0.000019 - 10 H 3.438053 -1.771470 0.000000 0.000022 -0.000050 0.000000 - 11 H -2.964791 -2.255845 -2.324265 0.000011 0.000000 -0.000026 - 12 H -2.964791 -2.255845 2.324265 0.000011 0.000000 0.000026 - 13 H -2.139561 3.506175 -2.485724 -0.000044 -0.000036 -0.000028 - 14 H -2.139561 3.506175 2.485724 -0.000044 -0.000036 0.000028 - 15 H 4.105781 1.504572 0.000000 -0.000032 -0.000018 0.000000 - 16 H 0.009326 -3.943581 2.317227 -0.000024 -0.000012 0.000012 - 17 H 0.009326 -3.943581 -2.317227 -0.000024 -0.000012 -0.000012 + 1 C -0.853609 2.466620 1.323290 0.000126 0.000051 -0.000184 + 2 C -0.853609 2.466620 -1.323290 0.000126 0.000051 0.000184 + 3 C 0.845981 0.674997 2.186537 -0.000079 0.000010 0.000031 + 4 C 0.845981 0.674997 -2.186537 -0.000079 0.000010 -0.000031 + 5 C 2.609292 0.086762 0.000000 -0.000021 0.000107 0.000000 + 6 C -1.303408 -2.781435 1.296316 0.000024 -0.000016 -0.000069 + 7 C -1.303408 -2.781435 -1.296316 0.000024 -0.000016 0.000069 + 8 H 1.360078 0.407098 -4.123841 0.000003 -0.000015 0.000019 + 9 H 1.360078 0.407098 4.123841 0.000003 -0.000015 -0.000019 + 10 H 3.438076 -1.771464 0.000000 0.000021 -0.000050 0.000000 + 11 H -2.964806 -2.255836 -2.324268 0.000011 0.000000 -0.000026 + 12 H -2.964806 -2.255836 2.324268 0.000011 0.000000 0.000026 + 13 H -2.139577 3.506172 -2.485726 -0.000044 -0.000036 -0.000028 + 14 H -2.139577 3.506172 2.485726 -0.000044 -0.000036 0.000028 + 15 H 4.105782 1.504586 0.000000 -0.000033 -0.000019 0.000000 + 16 H 0.009315 -3.943582 2.317208 -0.000023 -0.000012 0.000011 + 17 H 0.009315 -3.943582 -2.317208 -0.000023 -0.000012 -0.000011 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -269.27015860 8.7D-06 0.00010 0.00002 0.00235 0.00548 42.2 +@ 2 -269.27015859 8.7D-06 0.00010 0.00002 0.00234 0.00550 50.1 ok ok @@ -8240,114 +8237,114 @@ task scf saddle # go for the TS 3 Stretch 1 14 1.06962 0.00003 4 Stretch 2 4 1.38435 -0.00002 5 Stretch 2 13 1.06962 0.00003 - 6+Stretch r 3 6 2.20480 0.00001 - 7 Stretch 3 5 1.51867 -0.00004 + 6+Stretch r 3 6 2.20479 0.00001 + 7 Stretch 3 5 1.51868 -0.00004 8 Stretch 3 9 1.07009 -0.00002 - 9+Stretch r 4 7 2.20480 0.00001 - 10 Stretch 4 5 1.51867 -0.00004 + 9+Stretch r 4 7 2.20479 0.00001 + 10 Stretch 4 5 1.51868 -0.00004 11 Stretch 4 8 1.07009 -0.00002 12 Stretch 5 10 1.07670 0.00005 13 Stretch 5 15 1.09089 -0.00004 - 14 Stretch 6 7 1.37196 -0.00004 + 14 Stretch 6 7 1.37196 -0.00005 15 Stretch 6 12 1.07061 0.00000 16 Stretch 6 16 1.07360 0.00000 17 Stretch 7 11 1.07061 0.00000 18 Stretch 7 17 1.07360 0.00000 - 19 Bend 1 2 4 109.26767 0.00002 - 20 Bend 1 2 13 125.10626 0.00000 - 21 Bend 1 3 6 99.35169 0.00001 - 22 Bend 1 3 5 106.74667 -0.00002 - 23 Bend 1 3 9 124.89129 0.00001 - 24 Bend 2 1 3 109.26767 0.00002 - 25 Bend 2 1 14 125.10626 0.00000 - 26 Bend 2 4 7 99.35169 0.00001 - 27 Bend 2 4 5 106.74667 -0.00002 - 28 Bend 2 4 8 124.89129 0.00001 - 29 Bend 3 6 7 102.33713 -0.00001 - 30 Bend 3 6 12 95.71298 0.00000 - 31 Bend 3 6 16 91.94213 0.00001 - 32 Bend 3 1 14 125.15448 -0.00002 - 33 Bend 3 5 4 99.26250 -0.00001 - 34 Bend 3 5 10 115.94246 0.00000 - 35 Bend 3 5 15 107.76118 0.00000 - 36 Bend 4 7 6 102.33713 -0.00001 - 37 Bend 4 7 11 95.71298 0.00000 - 38 Bend 4 7 17 91.94213 0.00001 - 39 Bend 4 2 13 125.15448 -0.00002 - 40 Bend 4 5 10 115.94246 0.00000 - 41 Bend 4 5 15 107.76118 0.00000 - 42 Bend 5 3 6 89.09055 0.00001 - 43 Bend 5 3 9 123.13200 0.00000 - 44 Bend 5 4 7 89.09055 0.00001 - 45 Bend 5 4 8 123.13200 0.00000 - 46 Bend 6 3 9 103.05749 -0.00001 - 47 Bend 6 7 11 120.53681 0.00000 - 48 Bend 6 7 17 120.21259 0.00001 - 49 Bend 7 4 8 103.05749 -0.00001 - 50 Bend 7 6 12 120.53681 0.00000 - 51 Bend 7 6 16 120.21259 0.00001 - 52 Bend 10 5 15 109.41637 0.00000 - 53 Bend 11 7 17 115.11783 -0.00001 - 54 Bend 12 6 16 115.11783 -0.00001 - 55 Torsion 1 2 4 7 73.32414 0.00000 - 56 Torsion 1 2 4 5 -18.55292 -0.00001 - 57 Torsion 1 2 4 8 -173.47226 0.00000 - 58 Torsion 1 3 6 7 67.76847 -0.00002 - 59 Torsion 1 3 6 12 -55.22744 -0.00002 - 60 Torsion 1 3 6 16 -170.71009 -0.00001 - 61 Torsion 1 3 5 4 -27.62789 -0.00001 - 62 Torsion 1 3 5 10 -152.53559 0.00000 - 63 Torsion 1 3 5 15 84.50698 -0.00001 - 64 Torsion 2 1 3 6 -73.32414 0.00000 - 65 Torsion 2 1 3 5 18.55292 0.00001 - 66 Torsion 2 1 3 9 173.47226 0.00000 - 67 Torsion 2 4 7 6 -67.76847 0.00002 - 68 Torsion 2 4 7 11 55.22744 0.00002 - 69 Torsion 2 4 7 17 170.71009 0.00001 - 70 Torsion 2 4 5 3 27.62789 0.00001 - 71 Torsion 2 4 5 10 152.53559 0.00000 - 72 Torsion 2 4 5 15 -84.50698 0.00001 + 19 Bend 1 2 4 109.26764 0.00002 + 20 Bend 1 2 13 125.10624 0.00000 + 21 Bend 1 3 6 99.35133 0.00001 + 22 Bend 1 3 5 106.74659 -0.00002 + 23 Bend 1 3 9 124.89178 0.00001 + 24 Bend 2 1 3 109.26764 0.00002 + 25 Bend 2 1 14 125.10624 0.00000 + 26 Bend 2 4 7 99.35133 0.00001 + 27 Bend 2 4 5 106.74659 -0.00002 + 28 Bend 2 4 8 124.89178 0.00001 + 29 Bend 3 6 7 102.33717 -0.00001 + 30 Bend 3 6 12 95.71355 0.00000 + 31 Bend 3 6 16 91.94240 0.00001 + 32 Bend 3 1 14 125.15451 -0.00002 + 33 Bend 3 5 4 99.26230 -0.00001 + 34 Bend 3 5 10 115.94227 0.00000 + 35 Bend 3 5 15 107.76140 0.00000 + 36 Bend 4 7 6 102.33717 -0.00001 + 37 Bend 4 7 11 95.71355 0.00000 + 38 Bend 4 7 17 91.94240 0.00001 + 39 Bend 4 2 13 125.15451 -0.00002 + 40 Bend 4 5 10 115.94227 0.00000 + 41 Bend 4 5 15 107.76140 0.00000 + 42 Bend 5 3 6 89.09119 0.00001 + 43 Bend 5 3 9 123.13098 0.00000 + 44 Bend 5 4 7 89.09119 0.00001 + 45 Bend 5 4 8 123.13098 0.00000 + 46 Bend 6 3 9 103.05840 -0.00001 + 47 Bend 6 7 11 120.53680 0.00000 + 48 Bend 6 7 17 120.21186 0.00001 + 49 Bend 7 4 8 103.05840 -0.00001 + 50 Bend 7 6 12 120.53680 0.00000 + 51 Bend 7 6 16 120.21186 0.00001 + 52 Bend 10 5 15 109.41655 0.00000 + 53 Bend 11 7 17 115.11824 -0.00001 + 54 Bend 12 6 16 115.11824 -0.00001 + 55 Torsion 1 2 4 7 73.32425 0.00000 + 56 Torsion 1 2 4 5 -18.55336 -0.00001 + 57 Torsion 1 2 4 8 -173.47103 0.00000 + 58 Torsion 1 3 6 7 67.76860 -0.00002 + 59 Torsion 1 3 6 12 -55.22750 -0.00002 + 60 Torsion 1 3 6 16 -170.71064 -0.00001 + 61 Torsion 1 3 5 4 -27.62853 -0.00001 + 62 Torsion 1 3 5 10 -152.53573 0.00000 + 63 Torsion 1 3 5 15 84.50657 -0.00001 + 64 Torsion 2 1 3 6 -73.32425 0.00000 + 65 Torsion 2 1 3 5 18.55336 0.00001 + 66 Torsion 2 1 3 9 173.47103 0.00000 + 67 Torsion 2 4 7 6 -67.76860 0.00002 + 68 Torsion 2 4 7 11 55.22750 0.00002 + 69 Torsion 2 4 7 17 170.71064 0.00001 + 70 Torsion 2 4 5 3 27.62853 0.00001 + 71 Torsion 2 4 5 10 152.53573 0.00000 + 72 Torsion 2 4 5 15 -84.50657 0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.31951 0.00001 - 75 Torsion 3 6 7 17 99.64269 0.00001 + 74 Torsion 3 6 7 11 -104.32023 0.00001 + 75 Torsion 3 6 7 17 99.64279 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.44154 -0.00002 - 78 Torsion 3 5 4 7 -71.86562 0.00000 - 79 Torsion 3 5 4 8 -176.90402 0.00000 - 80 Torsion 4 7 6 12 104.31951 -0.00001 - 81 Torsion 4 7 6 16 -99.64269 -0.00001 - 82 Torsion 4 2 1 14 -172.44154 0.00002 - 83 Torsion 4 5 3 6 71.86562 0.00000 - 84 Torsion 4 5 3 9 176.90402 0.00000 - 85 Torsion 5 3 6 7 -39.05622 0.00000 - 86 Torsion 5 3 6 12 -162.05213 0.00000 - 87 Torsion 5 3 6 16 82.46522 0.00001 - 88 Torsion 5 3 1 14 -169.01004 -0.00001 - 89 Torsion 5 4 7 6 39.05622 0.00000 - 90 Torsion 5 4 7 11 162.05213 0.00000 - 91 Torsion 5 4 7 17 -82.46522 -0.00001 - 92 Torsion 5 4 2 13 169.01004 0.00001 - 93 Torsion 6 3 1 14 99.11290 -0.00001 - 94 Torsion 6 3 5 10 -53.04208 0.00001 - 95 Torsion 6 3 5 15 -175.99951 0.00000 - 96 Torsion 6 7 4 8 162.93696 0.00001 - 97 Torsion 7 4 2 13 -99.11290 0.00001 - 98 Torsion 7 4 5 10 53.04208 -0.00001 - 99 Torsion 7 4 5 15 175.99951 0.00000 - 100 Torsion 7 6 3 9 -162.93696 -0.00001 - 101 Torsion 8 4 7 11 -74.06713 0.00000 - 102 Torsion 8 4 7 17 41.41552 -0.00001 - 103 Torsion 8 4 2 13 14.09070 0.00001 - 104 Torsion 8 4 5 10 -51.99632 0.00000 - 105 Torsion 8 4 5 15 70.96111 0.00000 - 106 Torsion 9 3 6 12 74.06713 0.00000 - 107 Torsion 9 3 6 16 -41.41552 0.00001 - 108 Torsion 9 3 1 14 -14.09070 -0.00001 - 109 Torsion 9 3 5 10 51.99632 0.00000 - 110 Torsion 9 3 5 15 -70.96111 0.00000 + 77 Torsion 3 1 2 13 172.44141 -0.00002 + 78 Torsion 3 5 4 7 -71.86479 0.00000 + 79 Torsion 3 5 4 8 -176.90456 0.00000 + 80 Torsion 4 7 6 12 104.32023 -0.00001 + 81 Torsion 4 7 6 16 -99.64279 -0.00001 + 82 Torsion 4 2 1 14 -172.44141 0.00002 + 83 Torsion 4 5 3 6 71.86479 0.00000 + 84 Torsion 4 5 3 9 176.90456 0.00000 + 85 Torsion 5 3 6 7 -39.05611 0.00000 + 86 Torsion 5 3 6 12 -162.05221 0.00000 + 87 Torsion 5 3 6 16 82.46465 0.00001 + 88 Torsion 5 3 1 14 -169.00974 -0.00001 + 89 Torsion 5 4 7 6 39.05611 0.00000 + 90 Torsion 5 4 7 11 162.05221 0.00000 + 91 Torsion 5 4 7 17 -82.46465 -0.00001 + 92 Torsion 5 4 2 13 169.00974 0.00001 + 93 Torsion 6 3 1 14 99.11265 -0.00001 + 94 Torsion 6 3 5 10 -53.04241 0.00001 + 95 Torsion 6 3 5 15 -176.00011 0.00000 + 96 Torsion 6 7 4 8 162.93609 0.00001 + 97 Torsion 7 4 2 13 -99.11265 0.00001 + 98 Torsion 7 4 5 10 53.04241 -0.00001 + 99 Torsion 7 4 5 15 176.00011 0.00000 + 100 Torsion 7 6 3 9 -162.93609 -0.00001 + 101 Torsion 8 4 7 11 -74.06782 0.00000 + 102 Torsion 8 4 7 17 41.41533 -0.00001 + 103 Torsion 8 4 2 13 14.09208 0.00001 + 104 Torsion 8 4 5 10 -51.99735 0.00000 + 105 Torsion 8 4 5 15 70.96035 0.00000 + 106 Torsion 9 3 6 12 74.06782 0.00000 + 107 Torsion 9 3 6 16 -41.41533 0.00001 + 108 Torsion 9 3 1 14 -14.09208 -0.00001 + 109 Torsion 9 3 5 10 51.99735 0.00000 + 110 Torsion 9 3 5 15 -70.96035 0.00000 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.03781 0.00000 - 113 Torsion 12 6 7 17 -156.03781 0.00000 + 112 Torsion 11 7 6 16 156.03698 0.00000 + 113 Torsion 12 6 7 17 -156.03698 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -8367,119 +8364,119 @@ task scf saddle # go for the TS Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.40051 0.11114 - 2 Stretch 1 3 1.38435 -0.11381 - 3 Stretch 1 14 1.06962 0.00122 - 4 Stretch 2 4 1.38435 -0.11381 - 5 Stretch 2 13 1.06962 0.00122 - 6+Stretch r 3 6 2.20480 0.59481 - 7 Stretch 3 5 1.51867 0.00272 - 8 Stretch 3 9 1.07009 -0.00290 - 9+Stretch r 4 7 2.20480 0.59481 - 10 Stretch 4 5 1.51867 0.00272 - 11 Stretch 4 8 1.07009 -0.00290 - 12 Stretch 5 10 1.07670 0.00129 - 13 Stretch 5 15 1.09089 -0.00341 + 1 Stretch 1 2 1.40051 0.11116 + 2 Stretch 1 3 1.38435 -0.11382 + 3 Stretch 1 14 1.06962 0.00121 + 4 Stretch 2 4 1.38435 -0.11382 + 5 Stretch 2 13 1.06962 0.00121 + 6+Stretch r 3 6 2.20479 0.59469 + 7 Stretch 3 5 1.51868 0.00268 + 8 Stretch 3 9 1.07009 -0.00292 + 9+Stretch r 4 7 2.20479 0.59469 + 10 Stretch 4 5 1.51868 0.00268 + 11 Stretch 4 8 1.07009 -0.00292 + 12 Stretch 5 10 1.07670 0.00126 + 13 Stretch 5 15 1.09089 -0.00346 14 Stretch 6 7 1.37196 -0.14364 15 Stretch 6 12 1.07061 -0.00119 - 16 Stretch 6 16 1.07360 -0.00091 + 16 Stretch 6 16 1.07360 -0.00090 17 Stretch 7 11 1.07061 -0.00119 - 18 Stretch 7 17 1.07360 -0.00091 - 19 Bend 1 2 4 109.26767 0.00515 - 20 Bend 1 2 13 125.10626 -0.00732 - 21 Bend 1 3 6 99.35169 -0.03027 - 22 Bend 1 3 5 106.74667 0.01414 - 23 Bend 1 3 9 124.89129 0.02063 - 24 Bend 2 1 3 109.26767 0.00515 - 25 Bend 2 1 14 125.10626 -0.00732 - 26 Bend 2 4 7 99.35169 -0.03027 - 27 Bend 2 4 5 106.74667 0.01414 - 28 Bend 2 4 8 124.89129 0.02063 - 29 Bend 3 6 7 102.33713 -0.01417 - 30 Bend 3 6 12 95.71298 -0.06752 - 31 Bend 3 6 16 91.94213 -0.07120 - 32 Bend 3 1 14 125.15448 0.00472 - 33 Bend 3 5 4 99.26250 0.04610 - 34 Bend 3 5 10 115.94246 0.02151 - 35 Bend 3 5 15 107.76118 -0.05364 - 36 Bend 4 7 6 102.33713 -0.01417 - 37 Bend 4 7 11 95.71298 -0.06752 - 38 Bend 4 7 17 91.94213 -0.07120 - 39 Bend 4 2 13 125.15448 0.00472 - 40 Bend 4 5 10 115.94246 0.02151 - 41 Bend 4 5 15 107.76118 -0.05364 - 42 Bend 5 3 6 89.09055 -0.05374 - 43 Bend 5 3 9 123.13200 0.01449 - 44 Bend 5 4 7 89.09055 -0.05374 - 45 Bend 5 4 8 123.13200 0.01449 - 46 Bend 6 3 9 103.05749 -0.02690 - 47 Bend 6 7 11 120.53681 0.03354 - 48 Bend 6 7 17 120.21259 0.02743 - 49 Bend 7 4 8 103.05749 -0.02690 - 50 Bend 7 6 12 120.53681 0.03354 - 51 Bend 7 6 16 120.21259 0.02743 - 52 Bend 10 5 15 109.41637 0.00961 - 53 Bend 11 7 17 115.11783 -0.00120 - 54 Bend 12 6 16 115.11783 -0.00120 - 55 Torsion 1 2 4 7 73.32414 0.02663 - 56 Torsion 1 2 4 5 -18.55292 0.09034 - 57 Torsion 1 2 4 8 -173.47226 -0.02384 - 58 Torsion 1 3 6 7 67.76847 0.00753 - 59 Torsion 1 3 6 12 -55.22744 -0.00220 - 60 Torsion 1 3 6 16 -170.71009 0.01380 - 61 Torsion 1 3 5 4 -27.62789 0.12764 - 62 Torsion 1 3 5 10 -152.53559 0.05690 - 63 Torsion 1 3 5 15 84.50698 0.07153 - 64 Torsion 2 1 3 6 -73.32414 -0.02663 - 65 Torsion 2 1 3 5 18.55292 -0.09034 - 66 Torsion 2 1 3 9 173.47226 0.02384 - 67 Torsion 2 4 7 6 -67.76847 -0.00753 - 68 Torsion 2 4 7 11 55.22744 0.00220 - 69 Torsion 2 4 7 17 170.71009 -0.01380 - 70 Torsion 2 4 5 3 27.62789 -0.12764 - 71 Torsion 2 4 5 10 152.53559 -0.05690 - 72 Torsion 2 4 5 15 -84.50698 -0.07153 + 18 Stretch 7 17 1.07360 -0.00090 + 19 Bend 1 2 4 109.26764 0.00514 + 20 Bend 1 2 13 125.10624 -0.00731 + 21 Bend 1 3 6 99.35133 -0.03024 + 22 Bend 1 3 5 106.74659 0.01416 + 23 Bend 1 3 9 124.89178 0.02059 + 24 Bend 2 1 3 109.26764 0.00514 + 25 Bend 2 1 14 125.10624 -0.00731 + 26 Bend 2 4 7 99.35133 -0.03024 + 27 Bend 2 4 5 106.74659 0.01416 + 28 Bend 2 4 8 124.89178 0.02059 + 29 Bend 3 6 7 102.33717 -0.01416 + 30 Bend 3 6 12 95.71355 -0.06756 + 31 Bend 3 6 16 91.94240 -0.07124 + 32 Bend 3 1 14 125.15451 0.00473 + 33 Bend 3 5 4 99.26230 0.04614 + 34 Bend 3 5 10 115.94227 0.02153 + 35 Bend 3 5 15 107.76140 -0.05365 + 36 Bend 4 7 6 102.33717 -0.01416 + 37 Bend 4 7 11 95.71355 -0.06756 + 38 Bend 4 7 17 91.94240 -0.07124 + 39 Bend 4 2 13 125.15451 0.00473 + 40 Bend 4 5 10 115.94227 0.02153 + 41 Bend 4 5 15 107.76140 -0.05365 + 42 Bend 5 3 6 89.09119 -0.05383 + 43 Bend 5 3 9 123.13098 0.01455 + 44 Bend 5 4 7 89.09119 -0.05383 + 45 Bend 5 4 8 123.13098 0.01455 + 46 Bend 6 3 9 103.05840 -0.02693 + 47 Bend 6 7 11 120.53680 0.03355 + 48 Bend 6 7 17 120.21186 0.02750 + 49 Bend 7 4 8 103.05840 -0.02693 + 50 Bend 7 6 12 120.53680 0.03355 + 51 Bend 7 6 16 120.21186 0.02750 + 52 Bend 10 5 15 109.41655 0.00954 + 53 Bend 11 7 17 115.11824 -0.00125 + 54 Bend 12 6 16 115.11824 -0.00125 + 55 Torsion 1 2 4 7 73.32425 0.02661 + 56 Torsion 1 2 4 5 -18.55336 0.09040 + 57 Torsion 1 2 4 8 -173.47103 -0.02389 + 58 Torsion 1 3 6 7 67.76860 0.00753 + 59 Torsion 1 3 6 12 -55.22750 -0.00220 + 60 Torsion 1 3 6 16 -170.71064 0.01387 + 61 Torsion 1 3 5 4 -27.62853 0.12772 + 62 Torsion 1 3 5 10 -152.53573 0.05691 + 63 Torsion 1 3 5 15 84.50657 0.07162 + 64 Torsion 2 1 3 6 -73.32425 -0.02661 + 65 Torsion 2 1 3 5 18.55336 -0.09040 + 66 Torsion 2 1 3 9 173.47103 0.02389 + 67 Torsion 2 4 7 6 -67.76860 -0.00753 + 68 Torsion 2 4 7 11 55.22750 0.00220 + 69 Torsion 2 4 7 17 170.71064 -0.01387 + 70 Torsion 2 4 5 3 27.62853 -0.12772 + 71 Torsion 2 4 5 10 152.53573 -0.05691 + 72 Torsion 2 4 5 15 -84.50657 -0.07162 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.31951 0.07921 - 75 Torsion 3 6 7 17 99.64269 -0.08560 + 74 Torsion 3 6 7 11 -104.32023 0.07924 + 75 Torsion 3 6 7 17 99.64279 -0.08561 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.44154 0.02083 - 78 Torsion 3 5 4 7 -71.86562 -0.08025 - 79 Torsion 3 5 4 8 -176.90402 -0.01405 - 80 Torsion 4 7 6 12 104.31951 -0.07921 - 81 Torsion 4 7 6 16 -99.64269 0.08560 - 82 Torsion 4 2 1 14 -172.44154 -0.02083 - 83 Torsion 4 5 3 6 71.86562 0.08025 - 84 Torsion 4 5 3 9 176.90402 0.01405 - 85 Torsion 5 3 6 7 -39.05622 0.00319 - 86 Torsion 5 3 6 12 -162.05213 -0.00655 - 87 Torsion 5 3 6 16 82.46522 0.00945 - 88 Torsion 5 3 1 14 -169.01004 -0.07062 - 89 Torsion 5 4 7 6 39.05622 -0.00319 - 90 Torsion 5 4 7 11 162.05213 0.00655 - 91 Torsion 5 4 7 17 -82.46522 -0.00945 - 92 Torsion 5 4 2 13 169.01004 0.07062 - 93 Torsion 6 3 1 14 99.11290 -0.00692 - 94 Torsion 6 3 5 10 -53.04208 0.00951 - 95 Torsion 6 3 5 15 -175.99951 0.02414 - 96 Torsion 6 7 4 8 162.93696 -0.00630 - 97 Torsion 7 4 2 13 -99.11290 0.00692 - 98 Torsion 7 4 5 10 53.04208 -0.00951 - 99 Torsion 7 4 5 15 175.99951 -0.02414 - 100 Torsion 7 6 3 9 -162.93696 0.00630 - 101 Torsion 8 4 7 11 -74.06713 0.00344 - 102 Torsion 8 4 7 17 41.41552 -0.01257 - 103 Torsion 8 4 2 13 14.09070 -0.04356 - 104 Torsion 8 4 5 10 -51.99632 0.05669 - 105 Torsion 8 4 5 15 70.96111 0.04206 - 106 Torsion 9 3 6 12 74.06713 -0.00344 - 107 Torsion 9 3 6 16 -41.41552 0.01257 - 108 Torsion 9 3 1 14 -14.09070 0.04356 - 109 Torsion 9 3 5 10 51.99632 -0.05669 - 110 Torsion 9 3 5 15 -70.96111 -0.04206 + 77 Torsion 3 1 2 13 172.44141 0.02083 + 78 Torsion 3 5 4 7 -71.86479 -0.08033 + 79 Torsion 3 5 4 8 -176.90456 -0.01405 + 80 Torsion 4 7 6 12 104.32023 -0.07924 + 81 Torsion 4 7 6 16 -99.64279 0.08561 + 82 Torsion 4 2 1 14 -172.44141 -0.02083 + 83 Torsion 4 5 3 6 71.86479 0.08033 + 84 Torsion 4 5 3 9 176.90456 0.01405 + 85 Torsion 5 3 6 7 -39.05611 0.00318 + 86 Torsion 5 3 6 12 -162.05221 -0.00655 + 87 Torsion 5 3 6 16 82.46465 0.00952 + 88 Torsion 5 3 1 14 -169.00974 -0.07069 + 89 Torsion 5 4 7 6 39.05611 -0.00318 + 90 Torsion 5 4 7 11 162.05221 0.00655 + 91 Torsion 5 4 7 17 -82.46465 -0.00952 + 92 Torsion 5 4 2 13 169.00974 0.07069 + 93 Torsion 6 3 1 14 99.11265 -0.00690 + 94 Torsion 6 3 5 10 -53.04241 0.00952 + 95 Torsion 6 3 5 15 -176.00011 0.02423 + 96 Torsion 6 7 4 8 162.93609 -0.00626 + 97 Torsion 7 4 2 13 -99.11265 0.00690 + 98 Torsion 7 4 5 10 53.04241 -0.00952 + 99 Torsion 7 4 5 15 176.00011 -0.02423 + 100 Torsion 7 6 3 9 -162.93609 0.00626 + 101 Torsion 8 4 7 11 -74.06782 0.00348 + 102 Torsion 8 4 7 17 41.41533 -0.01259 + 103 Torsion 8 4 2 13 14.09208 -0.04360 + 104 Torsion 8 4 5 10 -51.99735 0.05676 + 105 Torsion 8 4 5 15 70.96035 0.04205 + 106 Torsion 9 3 6 12 74.06782 -0.00348 + 107 Torsion 9 3 6 16 -41.41533 0.01259 + 108 Torsion 9 3 1 14 -14.09208 0.04360 + 109 Torsion 9 3 5 10 51.99735 -0.05676 + 110 Torsion 9 3 5 15 -70.96035 -0.04205 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.03781 0.16481 - 113 Torsion 12 6 7 17 -156.03781 -0.16481 + 112 Torsion 11 7 6 16 156.03698 0.16485 + 113 Torsion 12 6 7 17 -156.03698 -0.16485 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -8497,23 +8494,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.45183659 1.30510526 0.70032084 - 2 C 6.0000 -0.45183659 1.30510526 -0.70032084 - 3 C 6.0000 0.44776807 0.35717871 1.15705961 - 4 C 6.0000 0.44776807 0.35717871 -1.15705961 - 5 C 6.0000 1.38084743 0.04582287 0.00000000 - 6 C 6.0000 -0.68977086 -1.47179730 0.68599864 - 7 C 6.0000 -0.68977086 -1.47179730 -0.68599864 - 8 H 1.0000 0.71983275 0.21550725 -2.18226763 - 9 H 1.0000 0.71983275 0.21550725 2.18226763 - 10 H 1.0000 1.81940455 -0.93741680 0.00000000 - 11 H 1.0000 -1.56900252 -1.19362653 -1.22984663 - 12 H 1.0000 -1.56900252 -1.19362653 1.22984663 - 13 H 1.0000 -1.13229456 1.85527431 -1.31537858 - 14 H 1.0000 -1.13229456 1.85527431 1.31537858 - 15 H 1.0000 2.17281057 0.79614742 0.00000000 - 16 H 1.0000 0.00494186 -2.08676491 1.22619106 - 17 H 1.0000 0.00494186 -2.08676491 -1.22619106 + 1 C 6.0000 -0.45184154 1.30510304 0.70032077 + 2 C 6.0000 -0.45184154 1.30510304 -0.70032077 + 3 C 6.0000 0.44776798 0.35717009 1.15706079 + 4 C 6.0000 0.44776798 0.35717009 -1.15706079 + 5 C 6.0000 1.38085459 0.04582550 0.00000000 + 6 C 6.0000 -0.68977534 -1.47179104 0.68600147 + 7 C 6.0000 -0.68977534 -1.47179104 -0.68600147 + 8 H 1.0000 0.71984431 0.21550434 -2.18226890 + 9 H 1.0000 0.71984431 0.21550434 2.18226890 + 10 H 1.0000 1.81943318 -0.93740737 0.00000000 + 11 H 1.0000 -1.56900742 -1.19361532 -1.22984587 + 12 H 1.0000 -1.56900742 -1.19361532 1.22984587 + 13 H 1.0000 -1.13229859 1.85527460 -1.31538286 + 14 H 1.0000 -1.13229859 1.85527460 1.31538286 + 15 H 1.0000 2.17280329 0.79616252 0.00000000 + 16 H 1.0000 0.00493016 -2.08677025 1.22619141 + 17 H 1.0000 0.00493016 -2.08677025 -1.22619141 Atomic Mass ----------- @@ -8522,13 +8519,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9229249527 + Effective nuclear repulsion energy (a.u.) 296.9225513392 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0034351028 0.0005446731 0.0000000000 + -0.0035638839 0.0005292319 0.0000000000 Symmetry information -------------------- @@ -8557,28 +8554,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + input vectors = ./diels-alder-dat.movecs + output vectors = ./diels-alder-dat.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 42.3s + Forming initial guess at 50.2s - Starting SCF solution at 42.3s + Starting SCF solution at 50.3s Final RHF results ------------------ - Total SCF energy = -269.270158740520 - One-electron energy = -951.228038938754 - Two-electron energy = 385.034955245504 - Nuclear repulsion energy = 296.922924952729 + Total SCF energy = -269.270158722802 + One-electron energy = -951.227308660636 + Two-electron energy = 385.034598598607 + Nuclear repulsion energy = 296.922551339227 - Time for solution = 0.5s + Time for solution = 0.7s NWChem Gradients Module @@ -8590,28 +8587,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C -0.853847 2.466291 1.323414 0.000052 0.000055 -0.000037 - 2 C -0.853847 2.466291 -1.323414 0.000052 0.000055 0.000037 - 3 C 0.846159 0.674970 2.186526 -0.000036 0.000001 0.000004 - 4 C 0.846159 0.674970 -2.186526 -0.000036 0.000001 -0.000004 - 5 C 2.609423 0.086593 0.000000 -0.000006 -0.000026 0.000000 - 6 C -1.303478 -2.781294 1.296349 0.000013 0.000000 -0.000012 - 7 C -1.303478 -2.781294 -1.296349 0.000013 0.000000 0.000012 - 8 H 1.360287 0.407250 -4.123888 0.000004 -0.000009 0.000002 - 9 H 1.360287 0.407250 4.123888 0.000004 -0.000009 -0.000002 - 10 H 3.438176 -1.771461 0.000000 0.000004 0.000010 0.000000 - 11 H -2.964985 -2.255627 -2.324073 0.000003 0.000006 -0.000008 - 12 H -2.964985 -2.255627 2.324073 0.000003 0.000006 0.000008 - 13 H -2.139726 3.505960 -2.485705 -0.000025 -0.000036 -0.000002 - 14 H -2.139726 3.505960 2.485705 -0.000025 -0.000036 0.000002 - 15 H 4.106017 1.504500 0.000000 -0.000002 0.000010 0.000000 - 16 H 0.009339 -3.943414 2.317165 -0.000008 -0.000012 0.000003 - 17 H 0.009339 -3.943414 -2.317165 -0.000008 -0.000012 -0.000003 + 1 C -0.853857 2.466287 1.323414 0.000052 0.000055 -0.000037 + 2 C -0.853857 2.466287 -1.323414 0.000052 0.000055 0.000037 + 3 C 0.846159 0.674954 2.186528 -0.000036 0.000001 0.000004 + 4 C 0.846159 0.674954 -2.186528 -0.000036 0.000001 -0.000004 + 5 C 2.609437 0.086598 0.000000 -0.000005 -0.000026 0.000000 + 6 C -1.303486 -2.781282 1.296355 0.000013 0.000000 -0.000011 + 7 C -1.303486 -2.781282 -1.296355 0.000013 0.000000 0.000011 + 8 H 1.360308 0.407244 -4.123890 0.000004 -0.000009 0.000002 + 9 H 1.360308 0.407244 4.123890 0.000004 -0.000009 -0.000002 + 10 H 3.438230 -1.771443 0.000000 0.000003 0.000010 0.000000 + 11 H -2.964994 -2.255606 -2.324072 0.000002 0.000006 -0.000008 + 12 H -2.964994 -2.255606 2.324072 0.000002 0.000006 0.000008 + 13 H -2.139734 3.505961 -2.485713 -0.000026 -0.000036 -0.000002 + 14 H -2.139734 3.505961 2.485713 -0.000026 -0.000036 0.000002 + 15 H 4.106003 1.504529 0.000000 -0.000002 0.000010 0.000000 + 16 H 0.009317 -3.943424 2.317166 -0.000008 -0.000012 0.000003 + 17 H 0.009317 -3.943424 -2.317166 -0.000008 -0.000012 -0.000003 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.27015874 -1.4D-07 0.00002 0.00000 0.00016 0.00033 43.5 +@ 3 -269.27015872 -1.4D-07 0.00002 0.00000 0.00016 0.00033 51.9 ok ok ok ok @@ -8627,15 +8624,15 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.40064 -0.00002 - 2 Stretch 1 3 1.38436 0.00000 + 2 Stretch 1 3 1.38437 0.00000 3 Stretch 1 14 1.06958 0.00000 - 4 Stretch 2 4 1.38436 0.00000 + 4 Stretch 2 4 1.38437 0.00000 5 Stretch 2 13 1.06958 0.00000 - 6+Stretch r 3 6 2.20478 0.00000 - 7 Stretch 3 5 1.51867 0.00000 + 6+Stretch r 3 6 2.20477 0.00000 + 7 Stretch 3 5 1.51868 0.00000 8 Stretch 3 9 1.07011 0.00000 - 9+Stretch r 4 7 2.20478 0.00000 - 10 Stretch 4 5 1.51867 0.00000 + 9+Stretch r 4 7 2.20477 0.00000 + 10 Stretch 4 5 1.51868 0.00000 11 Stretch 4 8 1.07011 0.00000 12 Stretch 5 10 1.07661 -0.00001 13 Stretch 5 15 1.09096 0.00001 @@ -8644,101 +8641,101 @@ task scf saddle # go for the TS 16 Stretch 6 16 1.07360 0.00000 17 Stretch 7 11 1.07061 0.00000 18 Stretch 7 17 1.07360 0.00000 - 19 Bend 1 2 4 109.26433 0.00000 - 20 Bend 1 2 13 125.10279 0.00000 - 21 Bend 1 3 6 99.33801 0.00000 - 22 Bend 1 3 5 106.75479 0.00000 - 23 Bend 1 3 9 124.88611 0.00000 - 24 Bend 2 1 3 109.26433 0.00000 - 25 Bend 2 1 14 125.10279 0.00000 - 26 Bend 2 4 7 99.33801 0.00000 - 27 Bend 2 4 5 106.75479 0.00000 - 28 Bend 2 4 8 124.88611 0.00000 - 29 Bend 3 6 7 102.33661 0.00000 - 30 Bend 3 6 12 95.71873 0.00000 - 31 Bend 3 6 16 91.93765 0.00001 - 32 Bend 3 1 14 125.16328 -0.00001 - 33 Bend 3 5 4 99.26198 0.00000 - 34 Bend 3 5 10 115.94543 0.00000 - 35 Bend 3 5 15 107.75887 0.00000 - 36 Bend 4 7 6 102.33661 0.00000 - 37 Bend 4 7 11 95.71873 0.00000 - 38 Bend 4 7 17 91.93765 0.00001 - 39 Bend 4 2 13 125.16328 -0.00001 - 40 Bend 4 5 10 115.94543 0.00000 - 41 Bend 4 5 15 107.75887 0.00000 - 42 Bend 5 3 6 89.09143 0.00000 - 43 Bend 5 3 9 123.13201 0.00000 - 44 Bend 5 4 7 89.09143 0.00000 - 45 Bend 5 4 8 123.13201 0.00000 - 46 Bend 6 3 9 103.06394 0.00000 - 47 Bend 6 7 11 120.52946 0.00000 - 48 Bend 6 7 17 120.20925 0.00000 - 49 Bend 7 4 8 103.06394 0.00000 - 50 Bend 7 6 12 120.52946 0.00000 - 51 Bend 7 6 16 120.20925 0.00000 - 52 Bend 10 5 15 109.41507 0.00000 - 53 Bend 11 7 17 115.12865 0.00000 - 54 Bend 12 6 16 115.12865 0.00000 - 55 Torsion 1 2 4 7 73.33130 0.00000 - 56 Torsion 1 2 4 5 -18.54392 0.00000 - 57 Torsion 1 2 4 8 -173.47048 0.00000 - 58 Torsion 1 3 6 7 67.77629 0.00000 - 59 Torsion 1 3 6 12 -55.21359 0.00000 - 60 Torsion 1 3 6 16 -170.70707 0.00000 - 61 Torsion 1 3 5 4 -27.61431 0.00000 - 62 Torsion 1 3 5 10 -152.52691 0.00000 - 63 Torsion 1 3 5 15 84.51712 0.00000 - 64 Torsion 2 1 3 6 -73.33130 0.00000 - 65 Torsion 2 1 3 5 18.54392 0.00000 - 66 Torsion 2 1 3 9 173.47048 0.00000 - 67 Torsion 2 4 7 6 -67.77629 0.00000 - 68 Torsion 2 4 7 11 55.21359 0.00000 - 69 Torsion 2 4 7 17 170.70707 0.00000 - 70 Torsion 2 4 5 3 27.61431 0.00000 - 71 Torsion 2 4 5 10 152.52691 0.00000 - 72 Torsion 2 4 5 15 -84.51712 0.00000 + 19 Bend 1 2 4 109.26427 0.00000 + 20 Bend 1 2 13 125.10296 0.00000 + 21 Bend 1 3 6 99.33778 0.00000 + 22 Bend 1 3 5 106.75467 0.00000 + 23 Bend 1 3 9 124.88620 0.00000 + 24 Bend 2 1 3 109.26427 0.00000 + 25 Bend 2 1 14 125.10296 0.00000 + 26 Bend 2 4 7 99.33778 0.00000 + 27 Bend 2 4 5 106.75467 0.00000 + 28 Bend 2 4 8 124.88620 0.00000 + 29 Bend 3 6 7 102.33662 0.00000 + 30 Bend 3 6 12 95.71881 0.00000 + 31 Bend 3 6 16 91.93813 0.00001 + 32 Bend 3 1 14 125.16320 -0.00001 + 33 Bend 3 5 4 99.26185 0.00000 + 34 Bend 3 5 10 115.94570 0.00000 + 35 Bend 3 5 15 107.75875 0.00000 + 36 Bend 4 7 6 102.33662 0.00000 + 37 Bend 4 7 11 95.71881 0.00000 + 38 Bend 4 7 17 91.93813 0.00001 + 39 Bend 4 2 13 125.16320 -0.00001 + 40 Bend 4 5 10 115.94570 0.00000 + 41 Bend 4 5 15 107.75875 0.00000 + 42 Bend 5 3 6 89.09210 0.00000 + 43 Bend 5 3 9 123.13151 0.00000 + 44 Bend 5 4 7 89.09210 0.00000 + 45 Bend 5 4 8 123.13151 0.00000 + 46 Bend 6 3 9 103.06461 0.00000 + 47 Bend 6 7 11 120.52924 0.00000 + 48 Bend 6 7 17 120.20907 0.00000 + 49 Bend 7 4 8 103.06461 0.00000 + 50 Bend 7 6 12 120.52924 0.00000 + 51 Bend 7 6 16 120.20907 0.00000 + 52 Bend 10 5 15 109.41488 0.00000 + 53 Bend 11 7 17 115.12883 0.00000 + 54 Bend 12 6 16 115.12883 0.00000 + 55 Torsion 1 2 4 7 73.33139 0.00000 + 56 Torsion 1 2 4 5 -18.54443 0.00000 + 57 Torsion 1 2 4 8 -173.46966 0.00000 + 58 Torsion 1 3 6 7 67.77642 0.00000 + 59 Torsion 1 3 6 12 -55.21326 0.00000 + 60 Torsion 1 3 6 16 -170.70699 0.00000 + 61 Torsion 1 3 5 4 -27.61508 0.00000 + 62 Torsion 1 3 5 10 -152.52807 0.00000 + 63 Torsion 1 3 5 15 84.51612 0.00000 + 64 Torsion 2 1 3 6 -73.33139 0.00000 + 65 Torsion 2 1 3 5 18.54443 0.00000 + 66 Torsion 2 1 3 9 173.46966 0.00000 + 67 Torsion 2 4 7 6 -67.77642 0.00000 + 68 Torsion 2 4 7 11 55.21326 0.00000 + 69 Torsion 2 4 7 17 170.70699 0.00000 + 70 Torsion 2 4 5 3 27.61508 0.00000 + 71 Torsion 2 4 5 10 152.52807 0.00000 + 72 Torsion 2 4 5 15 -84.51612 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.32341 0.00001 - 75 Torsion 3 6 7 17 99.63591 0.00001 + 74 Torsion 3 6 7 11 -104.32344 0.00001 + 75 Torsion 3 6 7 17 99.63643 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.45828 -0.00001 - 78 Torsion 3 5 4 7 -71.86545 0.00000 - 79 Torsion 3 5 4 8 -176.91221 0.00000 - 80 Torsion 4 7 6 12 104.32341 -0.00001 - 81 Torsion 4 7 6 16 -99.63591 -0.00001 - 82 Torsion 4 2 1 14 -172.45828 0.00001 - 83 Torsion 4 5 3 6 71.86545 0.00000 - 84 Torsion 4 5 3 9 176.91221 0.00000 - 85 Torsion 5 3 6 7 -39.05633 0.00000 - 86 Torsion 5 3 6 12 -162.04622 0.00000 - 87 Torsion 5 3 6 16 82.46030 0.00000 - 88 Torsion 5 3 1 14 -169.00344 -0.00001 - 89 Torsion 5 4 7 6 39.05633 0.00000 - 90 Torsion 5 4 7 11 162.04622 0.00000 - 91 Torsion 5 4 7 17 -82.46030 0.00000 - 92 Torsion 5 4 2 13 169.00344 0.00001 - 93 Torsion 6 3 1 14 99.12134 -0.00001 - 94 Torsion 6 3 5 10 -53.04716 0.00000 - 95 Torsion 6 3 5 15 -176.00313 0.00000 - 96 Torsion 6 7 4 8 162.93820 0.00000 - 97 Torsion 7 4 2 13 -99.12134 0.00001 - 98 Torsion 7 4 5 10 53.04716 0.00000 - 99 Torsion 7 4 5 15 176.00313 0.00000 - 100 Torsion 7 6 3 9 -162.93820 0.00000 - 101 Torsion 8 4 7 11 -74.07191 0.00000 - 102 Torsion 8 4 7 17 41.42157 0.00000 - 103 Torsion 8 4 2 13 14.07688 0.00001 - 104 Torsion 8 4 5 10 -51.99961 0.00000 - 105 Torsion 8 4 5 15 70.95636 0.00000 - 106 Torsion 9 3 6 12 74.07191 0.00000 - 107 Torsion 9 3 6 16 -41.42157 0.00000 - 108 Torsion 9 3 1 14 -14.07688 -0.00001 - 109 Torsion 9 3 5 10 51.99961 0.00000 - 110 Torsion 9 3 5 15 -70.95636 0.00000 + 77 Torsion 3 1 2 13 172.45840 -0.00001 + 78 Torsion 3 5 4 7 -71.86463 0.00000 + 79 Torsion 3 5 4 8 -176.91257 0.00000 + 80 Torsion 4 7 6 12 104.32344 -0.00001 + 81 Torsion 4 7 6 16 -99.63643 -0.00001 + 82 Torsion 4 2 1 14 -172.45840 0.00001 + 83 Torsion 4 5 3 6 71.86463 0.00000 + 84 Torsion 4 5 3 9 176.91257 0.00000 + 85 Torsion 5 3 6 7 -39.05618 0.00000 + 86 Torsion 5 3 6 12 -162.04586 0.00000 + 87 Torsion 5 3 6 16 82.46041 0.00000 + 88 Torsion 5 3 1 14 -169.00278 -0.00001 + 89 Torsion 5 4 7 6 39.05618 0.00000 + 90 Torsion 5 4 7 11 162.04586 0.00000 + 91 Torsion 5 4 7 17 -82.46041 0.00000 + 92 Torsion 5 4 2 13 169.00278 0.00001 + 93 Torsion 6 3 1 14 99.12139 -0.00001 + 94 Torsion 6 3 5 10 -53.04836 0.00000 + 95 Torsion 6 3 5 15 -176.00417 0.00000 + 96 Torsion 6 7 4 8 162.93780 0.00000 + 97 Torsion 7 4 2 13 -99.12139 0.00001 + 98 Torsion 7 4 5 10 53.04836 0.00000 + 99 Torsion 7 4 5 15 176.00417 0.00000 + 100 Torsion 7 6 3 9 -162.93780 0.00000 + 101 Torsion 8 4 7 11 -74.07251 0.00000 + 102 Torsion 8 4 7 17 41.42121 0.00000 + 103 Torsion 8 4 2 13 14.07755 0.00001 + 104 Torsion 8 4 5 10 -51.99958 0.00000 + 105 Torsion 8 4 5 15 70.95623 0.00000 + 106 Torsion 9 3 6 12 74.07251 0.00000 + 107 Torsion 9 3 6 16 -41.42121 0.00000 + 108 Torsion 9 3 1 14 -14.07755 -0.00001 + 109 Torsion 9 3 5 10 51.99958 0.00000 + 110 Torsion 9 3 5 15 -70.95623 0.00000 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.04068 0.00000 - 113 Torsion 12 6 7 17 -156.04068 0.00000 + 112 Torsion 11 7 6 16 156.04013 0.00000 + 113 Torsion 12 6 7 17 -156.04013 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -8750,7 +8747,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.27015874 -1.4D-07 0.00002 0.00000 0.00016 0.00033 43.5 +@ 3 -269.27015872 -1.4D-07 0.00002 0.00000 0.00016 0.00033 51.9 ok ok ok ok @@ -8766,15 +8763,15 @@ task scf saddle # go for the TS Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.40064 -0.00002 - 2 Stretch 1 3 1.38436 0.00000 + 2 Stretch 1 3 1.38437 0.00000 3 Stretch 1 14 1.06958 0.00000 - 4 Stretch 2 4 1.38436 0.00000 + 4 Stretch 2 4 1.38437 0.00000 5 Stretch 2 13 1.06958 0.00000 - 6+Stretch r 3 6 2.20478 0.00000 - 7 Stretch 3 5 1.51867 0.00000 + 6+Stretch r 3 6 2.20477 0.00000 + 7 Stretch 3 5 1.51868 0.00000 8 Stretch 3 9 1.07011 0.00000 - 9+Stretch r 4 7 2.20478 0.00000 - 10 Stretch 4 5 1.51867 0.00000 + 9+Stretch r 4 7 2.20477 0.00000 + 10 Stretch 4 5 1.51868 0.00000 11 Stretch 4 8 1.07011 0.00000 12 Stretch 5 10 1.07661 -0.00001 13 Stretch 5 15 1.09096 0.00001 @@ -8783,101 +8780,101 @@ task scf saddle # go for the TS 16 Stretch 6 16 1.07360 0.00000 17 Stretch 7 11 1.07061 0.00000 18 Stretch 7 17 1.07360 0.00000 - 19 Bend 1 2 4 109.26433 0.00000 - 20 Bend 1 2 13 125.10279 0.00000 - 21 Bend 1 3 6 99.33801 0.00000 - 22 Bend 1 3 5 106.75479 0.00000 - 23 Bend 1 3 9 124.88611 0.00000 - 24 Bend 2 1 3 109.26433 0.00000 - 25 Bend 2 1 14 125.10279 0.00000 - 26 Bend 2 4 7 99.33801 0.00000 - 27 Bend 2 4 5 106.75479 0.00000 - 28 Bend 2 4 8 124.88611 0.00000 - 29 Bend 3 6 7 102.33661 0.00000 - 30 Bend 3 6 12 95.71873 0.00000 - 31 Bend 3 6 16 91.93765 0.00001 - 32 Bend 3 1 14 125.16328 -0.00001 - 33 Bend 3 5 4 99.26198 0.00000 - 34 Bend 3 5 10 115.94543 0.00000 - 35 Bend 3 5 15 107.75887 0.00000 - 36 Bend 4 7 6 102.33661 0.00000 - 37 Bend 4 7 11 95.71873 0.00000 - 38 Bend 4 7 17 91.93765 0.00001 - 39 Bend 4 2 13 125.16328 -0.00001 - 40 Bend 4 5 10 115.94543 0.00000 - 41 Bend 4 5 15 107.75887 0.00000 - 42 Bend 5 3 6 89.09143 0.00000 - 43 Bend 5 3 9 123.13201 0.00000 - 44 Bend 5 4 7 89.09143 0.00000 - 45 Bend 5 4 8 123.13201 0.00000 - 46 Bend 6 3 9 103.06394 0.00000 - 47 Bend 6 7 11 120.52946 0.00000 - 48 Bend 6 7 17 120.20925 0.00000 - 49 Bend 7 4 8 103.06394 0.00000 - 50 Bend 7 6 12 120.52946 0.00000 - 51 Bend 7 6 16 120.20925 0.00000 - 52 Bend 10 5 15 109.41507 0.00000 - 53 Bend 11 7 17 115.12865 0.00000 - 54 Bend 12 6 16 115.12865 0.00000 - 55 Torsion 1 2 4 7 73.33130 0.00000 - 56 Torsion 1 2 4 5 -18.54392 0.00000 - 57 Torsion 1 2 4 8 -173.47048 0.00000 - 58 Torsion 1 3 6 7 67.77629 0.00000 - 59 Torsion 1 3 6 12 -55.21359 0.00000 - 60 Torsion 1 3 6 16 -170.70707 0.00000 - 61 Torsion 1 3 5 4 -27.61431 0.00000 - 62 Torsion 1 3 5 10 -152.52691 0.00000 - 63 Torsion 1 3 5 15 84.51712 0.00000 - 64 Torsion 2 1 3 6 -73.33130 0.00000 - 65 Torsion 2 1 3 5 18.54392 0.00000 - 66 Torsion 2 1 3 9 173.47048 0.00000 - 67 Torsion 2 4 7 6 -67.77629 0.00000 - 68 Torsion 2 4 7 11 55.21359 0.00000 - 69 Torsion 2 4 7 17 170.70707 0.00000 - 70 Torsion 2 4 5 3 27.61431 0.00000 - 71 Torsion 2 4 5 10 152.52691 0.00000 - 72 Torsion 2 4 5 15 -84.51712 0.00000 + 19 Bend 1 2 4 109.26427 0.00000 + 20 Bend 1 2 13 125.10296 0.00000 + 21 Bend 1 3 6 99.33778 0.00000 + 22 Bend 1 3 5 106.75467 0.00000 + 23 Bend 1 3 9 124.88620 0.00000 + 24 Bend 2 1 3 109.26427 0.00000 + 25 Bend 2 1 14 125.10296 0.00000 + 26 Bend 2 4 7 99.33778 0.00000 + 27 Bend 2 4 5 106.75467 0.00000 + 28 Bend 2 4 8 124.88620 0.00000 + 29 Bend 3 6 7 102.33662 0.00000 + 30 Bend 3 6 12 95.71881 0.00000 + 31 Bend 3 6 16 91.93813 0.00001 + 32 Bend 3 1 14 125.16320 -0.00001 + 33 Bend 3 5 4 99.26185 0.00000 + 34 Bend 3 5 10 115.94570 0.00000 + 35 Bend 3 5 15 107.75875 0.00000 + 36 Bend 4 7 6 102.33662 0.00000 + 37 Bend 4 7 11 95.71881 0.00000 + 38 Bend 4 7 17 91.93813 0.00001 + 39 Bend 4 2 13 125.16320 -0.00001 + 40 Bend 4 5 10 115.94570 0.00000 + 41 Bend 4 5 15 107.75875 0.00000 + 42 Bend 5 3 6 89.09210 0.00000 + 43 Bend 5 3 9 123.13151 0.00000 + 44 Bend 5 4 7 89.09210 0.00000 + 45 Bend 5 4 8 123.13151 0.00000 + 46 Bend 6 3 9 103.06461 0.00000 + 47 Bend 6 7 11 120.52924 0.00000 + 48 Bend 6 7 17 120.20907 0.00000 + 49 Bend 7 4 8 103.06461 0.00000 + 50 Bend 7 6 12 120.52924 0.00000 + 51 Bend 7 6 16 120.20907 0.00000 + 52 Bend 10 5 15 109.41488 0.00000 + 53 Bend 11 7 17 115.12883 0.00000 + 54 Bend 12 6 16 115.12883 0.00000 + 55 Torsion 1 2 4 7 73.33139 0.00000 + 56 Torsion 1 2 4 5 -18.54443 0.00000 + 57 Torsion 1 2 4 8 -173.46966 0.00000 + 58 Torsion 1 3 6 7 67.77642 0.00000 + 59 Torsion 1 3 6 12 -55.21326 0.00000 + 60 Torsion 1 3 6 16 -170.70699 0.00000 + 61 Torsion 1 3 5 4 -27.61508 0.00000 + 62 Torsion 1 3 5 10 -152.52807 0.00000 + 63 Torsion 1 3 5 15 84.51612 0.00000 + 64 Torsion 2 1 3 6 -73.33139 0.00000 + 65 Torsion 2 1 3 5 18.54443 0.00000 + 66 Torsion 2 1 3 9 173.46966 0.00000 + 67 Torsion 2 4 7 6 -67.77642 0.00000 + 68 Torsion 2 4 7 11 55.21326 0.00000 + 69 Torsion 2 4 7 17 170.70699 0.00000 + 70 Torsion 2 4 5 3 27.61508 0.00000 + 71 Torsion 2 4 5 10 152.52807 0.00000 + 72 Torsion 2 4 5 15 -84.51612 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.32341 0.00001 - 75 Torsion 3 6 7 17 99.63591 0.00001 + 74 Torsion 3 6 7 11 -104.32344 0.00001 + 75 Torsion 3 6 7 17 99.63643 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.45828 -0.00001 - 78 Torsion 3 5 4 7 -71.86545 0.00000 - 79 Torsion 3 5 4 8 -176.91221 0.00000 - 80 Torsion 4 7 6 12 104.32341 -0.00001 - 81 Torsion 4 7 6 16 -99.63591 -0.00001 - 82 Torsion 4 2 1 14 -172.45828 0.00001 - 83 Torsion 4 5 3 6 71.86545 0.00000 - 84 Torsion 4 5 3 9 176.91221 0.00000 - 85 Torsion 5 3 6 7 -39.05633 0.00000 - 86 Torsion 5 3 6 12 -162.04622 0.00000 - 87 Torsion 5 3 6 16 82.46030 0.00000 - 88 Torsion 5 3 1 14 -169.00344 -0.00001 - 89 Torsion 5 4 7 6 39.05633 0.00000 - 90 Torsion 5 4 7 11 162.04622 0.00000 - 91 Torsion 5 4 7 17 -82.46030 0.00000 - 92 Torsion 5 4 2 13 169.00344 0.00001 - 93 Torsion 6 3 1 14 99.12134 -0.00001 - 94 Torsion 6 3 5 10 -53.04716 0.00000 - 95 Torsion 6 3 5 15 -176.00313 0.00000 - 96 Torsion 6 7 4 8 162.93820 0.00000 - 97 Torsion 7 4 2 13 -99.12134 0.00001 - 98 Torsion 7 4 5 10 53.04716 0.00000 - 99 Torsion 7 4 5 15 176.00313 0.00000 - 100 Torsion 7 6 3 9 -162.93820 0.00000 - 101 Torsion 8 4 7 11 -74.07191 0.00000 - 102 Torsion 8 4 7 17 41.42157 0.00000 - 103 Torsion 8 4 2 13 14.07688 0.00001 - 104 Torsion 8 4 5 10 -51.99961 0.00000 - 105 Torsion 8 4 5 15 70.95636 0.00000 - 106 Torsion 9 3 6 12 74.07191 0.00000 - 107 Torsion 9 3 6 16 -41.42157 0.00000 - 108 Torsion 9 3 1 14 -14.07688 -0.00001 - 109 Torsion 9 3 5 10 51.99961 0.00000 - 110 Torsion 9 3 5 15 -70.95636 0.00000 + 77 Torsion 3 1 2 13 172.45840 -0.00001 + 78 Torsion 3 5 4 7 -71.86463 0.00000 + 79 Torsion 3 5 4 8 -176.91257 0.00000 + 80 Torsion 4 7 6 12 104.32344 -0.00001 + 81 Torsion 4 7 6 16 -99.63643 -0.00001 + 82 Torsion 4 2 1 14 -172.45840 0.00001 + 83 Torsion 4 5 3 6 71.86463 0.00000 + 84 Torsion 4 5 3 9 176.91257 0.00000 + 85 Torsion 5 3 6 7 -39.05618 0.00000 + 86 Torsion 5 3 6 12 -162.04586 0.00000 + 87 Torsion 5 3 6 16 82.46041 0.00000 + 88 Torsion 5 3 1 14 -169.00278 -0.00001 + 89 Torsion 5 4 7 6 39.05618 0.00000 + 90 Torsion 5 4 7 11 162.04586 0.00000 + 91 Torsion 5 4 7 17 -82.46041 0.00000 + 92 Torsion 5 4 2 13 169.00278 0.00001 + 93 Torsion 6 3 1 14 99.12139 -0.00001 + 94 Torsion 6 3 5 10 -53.04836 0.00000 + 95 Torsion 6 3 5 15 -176.00417 0.00000 + 96 Torsion 6 7 4 8 162.93780 0.00000 + 97 Torsion 7 4 2 13 -99.12139 0.00001 + 98 Torsion 7 4 5 10 53.04836 0.00000 + 99 Torsion 7 4 5 15 176.00417 0.00000 + 100 Torsion 7 6 3 9 -162.93780 0.00000 + 101 Torsion 8 4 7 11 -74.07251 0.00000 + 102 Torsion 8 4 7 17 41.42121 0.00000 + 103 Torsion 8 4 2 13 14.07755 0.00001 + 104 Torsion 8 4 5 10 -51.99958 0.00000 + 105 Torsion 8 4 5 15 70.95623 0.00000 + 106 Torsion 9 3 6 12 74.07251 0.00000 + 107 Torsion 9 3 6 16 -41.42121 0.00000 + 108 Torsion 9 3 1 14 -14.07755 -0.00001 + 109 Torsion 9 3 5 10 51.99958 0.00000 + 110 Torsion 9 3 5 15 -70.95623 0.00000 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.04068 0.00000 - 113 Torsion 12 6 7 17 -156.04068 0.00000 + 112 Torsion 11 7 6 16 156.04013 0.00000 + 113 Torsion 12 6 7 17 -156.04013 0.00000 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -8890,23 +8887,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.45183659 1.30510526 0.70032084 - 2 C 6.0000 -0.45183659 1.30510526 -0.70032084 - 3 C 6.0000 0.44776807 0.35717871 1.15705961 - 4 C 6.0000 0.44776807 0.35717871 -1.15705961 - 5 C 6.0000 1.38084743 0.04582287 0.00000000 - 6 C 6.0000 -0.68977086 -1.47179730 0.68599864 - 7 C 6.0000 -0.68977086 -1.47179730 -0.68599864 - 8 H 1.0000 0.71983275 0.21550725 -2.18226763 - 9 H 1.0000 0.71983275 0.21550725 2.18226763 - 10 H 1.0000 1.81940455 -0.93741680 0.00000000 - 11 H 1.0000 -1.56900252 -1.19362653 -1.22984663 - 12 H 1.0000 -1.56900252 -1.19362653 1.22984663 - 13 H 1.0000 -1.13229456 1.85527431 -1.31537858 - 14 H 1.0000 -1.13229456 1.85527431 1.31537858 - 15 H 1.0000 2.17281057 0.79614742 0.00000000 - 16 H 1.0000 0.00494186 -2.08676491 1.22619106 - 17 H 1.0000 0.00494186 -2.08676491 -1.22619106 + 1 C 6.0000 -0.45184154 1.30510304 0.70032077 + 2 C 6.0000 -0.45184154 1.30510304 -0.70032077 + 3 C 6.0000 0.44776798 0.35717009 1.15706079 + 4 C 6.0000 0.44776798 0.35717009 -1.15706079 + 5 C 6.0000 1.38085459 0.04582550 0.00000000 + 6 C 6.0000 -0.68977534 -1.47179104 0.68600147 + 7 C 6.0000 -0.68977534 -1.47179104 -0.68600147 + 8 H 1.0000 0.71984431 0.21550434 -2.18226890 + 9 H 1.0000 0.71984431 0.21550434 2.18226890 + 10 H 1.0000 1.81943318 -0.93740737 0.00000000 + 11 H 1.0000 -1.56900742 -1.19361532 -1.22984587 + 12 H 1.0000 -1.56900742 -1.19361532 1.22984587 + 13 H 1.0000 -1.13229859 1.85527460 -1.31538286 + 14 H 1.0000 -1.13229859 1.85527460 1.31538286 + 15 H 1.0000 2.17280329 0.79616252 0.00000000 + 16 H 1.0000 0.00493016 -2.08677025 1.22619141 + 17 H 1.0000 0.00493016 -2.08677025 -1.22619141 Atomic Mass ----------- @@ -8915,13 +8912,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9229249527 + Effective nuclear repulsion energy (a.u.) 296.9225513392 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0034351028 0.0005446731 0.0000000000 + -0.0035638839 0.0005292319 0.0000000000 Symmetry information -------------------- @@ -8952,118 +8949,118 @@ task scf saddle # go for the TS Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.40064 0.00181 - 2 Stretch 1 3 1.38436 -0.00184 + 2 Stretch 1 3 1.38437 -0.00183 3 Stretch 1 14 1.06958 0.00001 - 4 Stretch 2 4 1.38436 -0.00184 + 4 Stretch 2 4 1.38437 -0.00183 5 Stretch 2 13 1.06958 0.00001 - 6+Stretch r 3 6 2.20478 0.00478 - 7 Stretch 3 5 1.51867 -0.00017 + 6+Stretch r 3 6 2.20477 0.00477 + 7 Stretch 3 5 1.51868 -0.00017 8 Stretch 3 9 1.07011 -0.00005 - 9+Stretch r 4 7 2.20478 0.00478 - 10 Stretch 4 5 1.51867 -0.00017 + 9+Stretch r 4 7 2.20477 0.00477 + 10 Stretch 4 5 1.51868 -0.00017 11 Stretch 4 8 1.07011 -0.00005 12 Stretch 5 10 1.07661 -0.00004 13 Stretch 5 15 1.09096 0.00004 - 14 Stretch 6 7 1.37200 -0.00204 + 14 Stretch 6 7 1.37200 -0.00203 15 Stretch 6 12 1.07061 -0.00002 16 Stretch 6 16 1.07360 -0.00002 17 Stretch 7 11 1.07061 -0.00002 18 Stretch 7 17 1.07360 -0.00002 - 19 Bend 1 2 4 109.26433 -0.00579 - 20 Bend 1 2 13 125.10279 -0.02584 - 21 Bend 1 3 6 99.33801 -0.05430 - 22 Bend 1 3 5 106.75479 0.07230 - 23 Bend 1 3 9 124.88611 0.07866 - 24 Bend 2 1 3 109.26433 -0.00579 - 25 Bend 2 1 14 125.10279 -0.02584 - 26 Bend 2 4 7 99.33801 -0.05430 - 27 Bend 2 4 5 106.75479 0.07230 - 28 Bend 2 4 8 124.88611 0.07866 - 29 Bend 3 6 7 102.33661 0.00444 - 30 Bend 3 6 12 95.71873 -0.21635 - 31 Bend 3 6 16 91.93765 -0.27797 - 32 Bend 3 1 14 125.16328 0.02759 - 33 Bend 3 5 4 99.26198 0.03512 - 34 Bend 3 5 10 115.94543 0.03275 - 35 Bend 3 5 15 107.75887 -0.04966 - 36 Bend 4 7 6 102.33661 0.00444 - 37 Bend 4 7 11 95.71873 -0.21635 - 38 Bend 4 7 17 91.93765 -0.27797 - 39 Bend 4 2 13 125.16328 0.02759 - 40 Bend 4 5 10 115.94543 0.03275 - 41 Bend 4 5 15 107.75887 -0.04966 - 42 Bend 5 3 6 89.09143 -0.14005 - 43 Bend 5 3 9 123.13201 0.02270 - 44 Bend 5 4 7 89.09143 -0.14005 - 45 Bend 5 4 8 123.13201 0.02270 - 46 Bend 6 3 9 103.06394 -0.17747 - 47 Bend 6 7 11 120.52946 0.06895 - 48 Bend 6 7 17 120.20925 0.08126 - 49 Bend 7 4 8 103.06394 -0.17747 - 50 Bend 7 6 12 120.52946 0.06895 - 51 Bend 7 6 16 120.20925 0.08126 - 52 Bend 10 5 15 109.41507 -0.00877 - 53 Bend 11 7 17 115.12865 0.04402 - 54 Bend 12 6 16 115.12865 0.04402 - 55 Torsion 1 2 4 7 73.33130 0.01924 - 56 Torsion 1 2 4 5 -18.54392 0.17147 - 57 Torsion 1 2 4 8 -173.47048 -0.22046 - 58 Torsion 1 3 6 7 67.77629 0.02142 - 59 Torsion 1 3 6 12 -55.21359 0.01811 - 60 Torsion 1 3 6 16 -170.70707 0.02914 - 61 Torsion 1 3 5 4 -27.61431 0.25560 - 62 Torsion 1 3 5 10 -152.52691 0.17278 - 63 Torsion 1 3 5 15 84.51712 0.20056 - 64 Torsion 2 1 3 6 -73.33130 -0.01924 - 65 Torsion 2 1 3 5 18.54392 -0.17147 - 66 Torsion 2 1 3 9 173.47048 0.22046 - 67 Torsion 2 4 7 6 -67.77629 -0.02142 - 68 Torsion 2 4 7 11 55.21359 -0.01811 - 69 Torsion 2 4 7 17 170.70707 -0.02914 - 70 Torsion 2 4 5 3 27.61431 -0.25560 - 71 Torsion 2 4 5 10 152.52691 -0.17278 - 72 Torsion 2 4 5 15 -84.51712 -0.20056 + 19 Bend 1 2 4 109.26427 -0.00571 + 20 Bend 1 2 13 125.10296 -0.02593 + 21 Bend 1 3 6 99.33778 -0.05416 + 22 Bend 1 3 5 106.75467 0.07208 + 23 Bend 1 3 9 124.88620 0.07901 + 24 Bend 2 1 3 109.26427 -0.00571 + 25 Bend 2 1 14 125.10296 -0.02593 + 26 Bend 2 4 7 99.33778 -0.05416 + 27 Bend 2 4 5 106.75467 0.07208 + 28 Bend 2 4 8 124.88620 0.07901 + 29 Bend 3 6 7 102.33662 0.00449 + 30 Bend 3 6 12 95.71881 -0.21577 + 31 Bend 3 6 16 91.93813 -0.27791 + 32 Bend 3 1 14 125.16320 0.02761 + 33 Bend 3 5 4 99.26185 0.03480 + 34 Bend 3 5 10 115.94570 0.03244 + 35 Bend 3 5 15 107.75875 -0.04954 + 36 Bend 4 7 6 102.33662 0.00449 + 37 Bend 4 7 11 95.71881 -0.21577 + 38 Bend 4 7 17 91.93813 -0.27791 + 39 Bend 4 2 13 125.16320 0.02761 + 40 Bend 4 5 10 115.94570 0.03244 + 41 Bend 4 5 15 107.75875 -0.04954 + 42 Bend 5 3 6 89.09210 -0.13957 + 43 Bend 5 3 9 123.13151 0.02197 + 44 Bend 5 4 7 89.09210 -0.13957 + 45 Bend 5 4 8 123.13151 0.02197 + 46 Bend 6 3 9 103.06461 -0.17691 + 47 Bend 6 7 11 120.52924 0.06923 + 48 Bend 6 7 17 120.20907 0.08071 + 49 Bend 7 4 8 103.06461 -0.17691 + 50 Bend 7 6 12 120.52924 0.06923 + 51 Bend 7 6 16 120.20907 0.08071 + 52 Bend 10 5 15 109.41488 -0.00813 + 53 Bend 11 7 17 115.12883 0.04401 + 54 Bend 12 6 16 115.12883 0.04401 + 55 Torsion 1 2 4 7 73.33139 0.01911 + 56 Torsion 1 2 4 5 -18.54443 0.17083 + 57 Torsion 1 2 4 8 -173.46966 -0.21957 + 58 Torsion 1 3 6 7 67.77642 0.02129 + 59 Torsion 1 3 6 12 -55.21326 0.01747 + 60 Torsion 1 3 6 16 -170.70699 0.02846 + 61 Torsion 1 3 5 4 -27.61508 0.25470 + 62 Torsion 1 3 5 10 -152.52807 0.17264 + 63 Torsion 1 3 5 15 84.51612 0.19970 + 64 Torsion 2 1 3 6 -73.33139 -0.01911 + 65 Torsion 2 1 3 5 18.54443 -0.17083 + 66 Torsion 2 1 3 9 173.46966 0.21957 + 67 Torsion 2 4 7 6 -67.77642 -0.02129 + 68 Torsion 2 4 7 11 55.21326 -0.01747 + 69 Torsion 2 4 7 17 170.70699 -0.02846 + 70 Torsion 2 4 5 3 27.61508 -0.25470 + 71 Torsion 2 4 5 10 152.52807 -0.17264 + 72 Torsion 2 4 5 15 -84.51612 -0.19970 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.32341 0.23506 - 75 Torsion 3 6 7 17 99.63591 -0.30479 + 74 Torsion 3 6 7 11 -104.32344 0.23420 + 75 Torsion 3 6 7 17 99.63643 -0.30486 76 Torsion 3 1 2 4 0.00000 0.00000 - 77 Torsion 3 1 2 13 172.45828 -0.02981 - 78 Torsion 3 5 4 7 -71.86545 -0.15914 - 79 Torsion 3 5 4 8 -176.91221 0.14516 - 80 Torsion 4 7 6 12 104.32341 -0.23506 - 81 Torsion 4 7 6 16 -99.63591 0.30479 - 82 Torsion 4 2 1 14 -172.45828 0.02981 - 83 Torsion 4 5 3 6 71.86545 0.15914 - 84 Torsion 4 5 3 9 176.91221 -0.14516 - 85 Torsion 5 3 6 7 -39.05633 -0.02651 - 86 Torsion 5 3 6 12 -162.04622 -0.02982 - 87 Torsion 5 3 6 16 82.46030 -0.01879 - 88 Torsion 5 3 1 14 -169.00344 -0.20626 - 89 Torsion 5 4 7 6 39.05633 0.02651 - 90 Torsion 5 4 7 11 162.04622 0.02982 - 91 Torsion 5 4 7 17 -82.46030 0.01879 - 92 Torsion 5 4 2 13 169.00344 0.20626 - 93 Torsion 6 3 1 14 99.12134 -0.05403 - 94 Torsion 6 3 5 10 -53.04716 0.07631 - 95 Torsion 6 3 5 15 -176.00313 0.10409 - 96 Torsion 6 7 4 8 162.93820 -0.01276 - 97 Torsion 7 4 2 13 -99.12134 0.05403 - 98 Torsion 7 4 5 10 53.04716 -0.07631 - 99 Torsion 7 4 5 15 176.00313 -0.10409 - 100 Torsion 7 6 3 9 -162.93820 0.01276 - 101 Torsion 8 4 7 11 -74.07191 -0.00945 - 102 Torsion 8 4 7 17 41.42157 -0.02048 - 103 Torsion 8 4 2 13 14.07688 -0.18567 - 104 Torsion 8 4 5 10 -51.99961 0.22798 - 105 Torsion 8 4 5 15 70.95636 0.20021 - 106 Torsion 9 3 6 12 74.07191 0.00945 - 107 Torsion 9 3 6 16 -41.42157 0.02048 - 108 Torsion 9 3 1 14 -14.07688 0.18567 - 109 Torsion 9 3 5 10 51.99961 -0.22798 - 110 Torsion 9 3 5 15 -70.95636 -0.20021 + 77 Torsion 3 1 2 13 172.45840 -0.02985 + 78 Torsion 3 5 4 7 -71.86463 -0.15852 + 79 Torsion 3 5 4 8 -176.91257 0.14489 + 80 Torsion 4 7 6 12 104.32344 -0.23420 + 81 Torsion 4 7 6 16 -99.63643 0.30486 + 82 Torsion 4 2 1 14 -172.45840 0.02985 + 83 Torsion 4 5 3 6 71.86463 0.15852 + 84 Torsion 4 5 3 9 176.91257 -0.14489 + 85 Torsion 5 3 6 7 -39.05618 -0.02651 + 86 Torsion 5 3 6 12 -162.04586 -0.03032 + 87 Torsion 5 3 6 16 82.46041 -0.01934 + 88 Torsion 5 3 1 14 -169.00278 -0.20567 + 89 Torsion 5 4 7 6 39.05618 0.02651 + 90 Torsion 5 4 7 11 162.04586 0.03032 + 91 Torsion 5 4 7 17 -82.46041 0.01934 + 92 Torsion 5 4 2 13 169.00278 0.20567 + 93 Torsion 6 3 1 14 99.12139 -0.05395 + 94 Torsion 6 3 5 10 -53.04836 0.07646 + 95 Torsion 6 3 5 15 -176.00417 0.10351 + 96 Torsion 6 7 4 8 162.93780 -0.01331 + 97 Torsion 7 4 2 13 -99.12139 0.05395 + 98 Torsion 7 4 5 10 53.04836 -0.07646 + 99 Torsion 7 4 5 15 176.00417 -0.10351 + 100 Torsion 7 6 3 9 -162.93780 0.01331 + 101 Torsion 8 4 7 11 -74.07251 -0.00950 + 102 Torsion 8 4 7 17 41.42121 -0.02048 + 103 Torsion 8 4 2 13 14.07755 -0.18472 + 104 Torsion 8 4 5 10 -51.99958 0.22695 + 105 Torsion 8 4 5 15 70.95623 0.19989 + 106 Torsion 9 3 6 12 74.07251 0.00950 + 107 Torsion 9 3 6 16 -41.42121 0.02048 + 108 Torsion 9 3 1 14 -14.07755 0.18472 + 109 Torsion 9 3 5 10 51.99958 -0.22695 + 110 Torsion 9 3 5 15 -70.95623 -0.19989 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 156.04068 0.53985 - 113 Torsion 12 6 7 17 -156.04068 -0.53985 + 112 Torsion 11 7 6 16 156.04013 0.53907 + 113 Torsion 12 6 7 17 -156.04013 -0.53907 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -9073,14 +9070,14 @@ task scf saddle # go for the TS center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 C | 2.64683 | 1.40064 - 3 C | 1 C | 2.61607 | 1.38436 - 4 C | 2 C | 2.61607 | 1.38436 - 5 C | 3 C | 2.86988 | 1.51867 - 5 C | 4 C | 2.86988 | 1.51867 - 7 C | 6 C | 2.59270 | 1.37200 - 8 H | 4 C | 2.02222 | 1.07011 - 9 H | 3 C | 2.02222 | 1.07011 - 10 H | 5 C | 2.03450 | 1.07661 + 3 C | 1 C | 2.61608 | 1.38437 + 4 C | 2 C | 2.61608 | 1.38437 + 5 C | 3 C | 2.86988 | 1.51868 + 5 C | 4 C | 2.86988 | 1.51868 + 7 C | 6 C | 2.59271 | 1.37200 + 8 H | 4 C | 2.02222 | 1.07012 + 9 H | 3 C | 2.02222 | 1.07012 + 10 H | 5 C | 2.03451 | 1.07661 11 H | 7 C | 2.02315 | 1.07061 12 H | 6 C | 2.02315 | 1.07061 13 H | 2 C | 2.02122 | 1.06958 @@ -9116,7 +9113,7 @@ task scf saddle # go for the TS 3 C | 5 C | 15 H | 107.76 4 C | 5 C | 10 H | 115.95 4 C | 5 C | 15 H | 107.76 - 10 H | 5 C | 15 H | 109.42 + 10 H | 5 C | 15 H | 109.41 7 C | 6 C | 12 H | 120.53 7 C | 6 C | 16 H | 120.21 12 H | 6 C | 16 H | 115.13 @@ -9130,7 +9127,7 @@ task scf saddle # go for the TS - Task times cpu: 4.5s wall: 5.5s + Task times cpu: 5.5s wall: 6.6s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -9141,10 +9138,10 @@ task scf saddle # go for the TS ------------------------------ create destroy get put acc scatter gather read&inc -calls: 9000 9000 1.91e+05 2.78e+04 1.14e+05 0 0 3.74e+04 -number of processes/call 1.24e+00 1.47e+00 1.06e+00 0.00e+00 0.00e+00 -bytes total: 2.76e+08 1.13e+08 9.30e+07 0.00e+00 0.00e+00 2.99e+05 -bytes remote: 1.36e+08 2.54e+07 5.72e+07 0.00e+00 0.00e+00 0.00e+00 +calls: 1.21e+04 1.21e+04 2.13e+05 3.24e+04 1.29e+05 0 0 3.94e+04 +number of processes/call 1.23e+00 1.42e+00 1.07e+00 0.00e+00 0.00e+00 +bytes total: 3.31e+08 1.38e+08 1.14e+08 0.00e+00 0.00e+00 3.16e+05 +bytes remote: 1.62e+08 3.09e+07 6.92e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 286880 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -9196,8 +9193,8 @@ MA usage statistics: D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, - Z.Zhang. + Z. Zhang. - Total times cpu: 33.5s wall: 43.6s + Total times cpu: 39.9s wall: 51.9s