diff --git a/examples/dirdyvtst/oh3/README b/examples/dirdyvtst/oh3/README new file mode 100644 index 0000000000..f717432eb7 --- /dev/null +++ b/examples/dirdyvtst/oh3/README @@ -0,0 +1,7 @@ +This is a set of various tests on OH + H2 -> OH2 + H for different +options in DIRDYVTST. When running oh3tr2, make sure that the files +for oh3tr1 are available as oh3tr2 is a "restart" of oh3tr1 extending +the points calculated on the surface. The script runoh3 is included +for ease of running these jobs serially. NOTE: noautosym is used +because the reactants have spacial symmetry breaking that causes +problems when symmetry is used. diff --git a/examples/dirdyvtst/oh3/oh3tr1.file30 b/examples/dirdyvtst/oh3/oh3tr1.file30 new file mode 100644 index 0000000000..f163346357 --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr1.file30 @@ -0,0 +1,514 @@ + OH + H2 -> OH2 + H: Euler integration + 2 3 1 -2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + iop = 1, s,v= + -1.8843978767E+02 0.0000000000E+00 -7.6093188140E+01 + 1 + f matrix (packed)= + 6.2393197611E-03 + 1.7007914488E-02 4.6400028306E-02 + -2.1084768948E-12 -2.4876801005E-11 -2.7406952886E-07 + -2.4856248396E-02 -6.7781264726E-02 -1.6632222666E-11 9.9022506927E-02 + -6.7731247313E-02 -1.8484877736E-01 2.0976992574E-10 2.6992787586E-01 + 7.3640193183E-01 + 3.3087536197E-11 -1.2756640461E-11 1.1296735459E-06 -3.4067751655E-11 + -3.9084336945E-10 -4.5004076686E-06 + iop = 2, s,v= + -1.8843978767E+02 0.0000000000E+00 + 2 + f matrix (packed)= + 8.7656842667E-02 + 2.3904509576E-01 6.5188713551E-01 + 7.4443335824E-14 2.9777343970E-13 9.7058564920E-08 + -8.7656842676E-02 -2.3904459000E-01 4.2594750812E-20 8.7656842685E-02 + -2.3904560150E-01 -6.5188713551E-01 -1.5619294625E-20 2.3904509574E-01 + 6.5188713549E-01 + 3.9703124215E-13 7.9406248429E-13 -9.7073822999E-08 -2.2333009423E-13 + -4.9628904516E-13 9.7088806857E-08 + iop = 3, s,v= + 1.3612430154E+02 1.1029792380E-02 + 1 2 3 + f matrix (packed)= + 7.0874118402E-02 + 1.4558146549E-02 5.8788345812E-02 + 7.5320055162E-14 -9.9748304351E-14 1.4212248819E-06 + -2.3324774353E-01 -8.4330249874E-03 -1.0051235199E-15 9.6820905143E-01 + 2.6832440249E-02 -2.5027310448E-02 2.5564569382E-15 5.3577447461E-03 + 1.0384552676E-01 + -9.9661253607E-14 3.9864501442E-13 -6.4453017364E-06 7.9520181249E-13 + 1.2155045844E-13 -2.0742922525E-07 + -4.9094877195E-02 -4.9559078152E-02 7.5522069435E-16 -3.8986009364E-02 + -1.1225679488E-01 -1.6041561896E-15 2.3457054568E-01 + -8.4830944402E-02 -2.0918309579E-01 -1.3951441697E-15 2.8242809672E-02 + -4.1400312245E-03 2.7442037002E-15 3.0969897749E-01 8.3748520150E-01 + -8.9695128243E-13 9.9661253607E-13 -6.0811569092E-06 0.0000000000E+00 + -6.6999022112E-13 2.3596758682E-05 3.9632899333E-13 7.9546937528E-13 + 6.2939935986E-07 + iop = 4, s,v= + 1.3612430154E+02 0.0000000000E+00 + + saddle point, s,v= + 0.0000000000E+00 4.0755405273E-02 + 1 2 3 4 5 + f matrix (packed)= + 5.7772607597E-02 + -9.7803546647E-03 4.8263255357E-03 + 1.7414265227E-14 -3.5929598197E-14 6.2108462989E-04 + -2.1756594613E-01 1.7775159779E-02 4.2907592191E-14 8.8342231044E-01 + 4.4042771454E-02 -2.3194636275E-02 -7.7255997040E-14 -1.0324011374E-01 + 9.6999794733E-02 + 2.9898376082E-13 1.9932250721E-13 -5.3416548758E-04 1.4825742355E-12 + 1.6537359051E-13 4.6027581592E-04 + -1.0629211497E-02 3.1691466515E-02 4.0515583100E-14 -1.4911027167E-02 + -6.9803677714E-02 -2.0056474554E-13 5.9940679803E-02 + 1.6998757146E-02 7.0114343613E-02 1.5115744733E-13 4.6842016964E-02 + -8.3852240862E-03 -7.3442824778E-13 -1.5422471829E-01 -4.8052750792E-01 + -6.9762877524E-13 1.3952575505E-12 -4.1700888388E-03 -1.5881249686E-12 + -8.9332029482E-13 3.5899803219E-03 3.2153751676E-13 8.6600849356E-13 + 2.8041512118E-02 + -1.9214183007E-03 -1.0398553105E-02 -3.3293427311E-14 -1.5913941540E-03 + -2.4206672954E-03 2.9395741197E-13 -2.6762174390E-03 3.9684561929E-02 + -1.6150455666E-13 1.1922172085E-02 + -2.2057217606E-02 -6.6127261154E-02 4.7056076967E-14 -1.4078612489E-02 + 3.7870203882E-03 -1.9562160315E-13 9.7782888271E-02 2.0960927421E-01 + 1.1662447631E-14 4.1646849783E-03 5.0041979425E-02 + -3.9864501442E-13 3.9864501442E-13 2.2366081088E-03 -7.9406248429E-13 + -1.9851562107E-13 -1.9335718332E-03 9.9257810536E-14 3.9703124215E-12 + -1.5022664820E-02 1.9860649488E-13 -1.7515966589E-15 8.0460206612E-03 + begin points along reaction coordinate, ns= + 12 + s,v= + -3.0000000000E-01 2.6496556195E-02 + x= + 1.9823919355E-02 1.0339589764E+00 1.6760040444E-11 1.3762377190E+00 + 3.0606963057E-02 -6.9739882140E-11 -6.8443008988E-01 -1.5408063782E+00 + 6.5521572056E-12 -7.7078230621E-01 -2.6088940328E+00 -3.5810486372E-12 + dx= + -4.9589469810E-03 -1.4194957860E-02 -2.6852875415E-11 -1.3904692701E-03 + 1.6993221815E-04 1.1197727384E-10 1.8738720271E-02 3.6842269492E-02 + -1.1384922519E-11 2.4072388045E-03 1.9537776817E-02 6.3843331488E-12 + 1 2 3 4 5 + f matrix (packed)= + 5.2660477131E-02 + -7.0149724765E-03 1.0337629598E-02 + -1.4098788378E-11 2.5723907882E-12 -1.5138435282E-03 + -2.0983192410E-01 3.0437209320E-02 9.2931814885E-11 8.4141692668E-01 + 3.8541084851E-02 -1.6898344722E-02 -1.7529656939E-11 -1.3031094196E-01 + 5.8058630770E-02 + 1.0962737897E-11 -8.9695128243E-13 -2.7851659304E-04 -2.4778128645E-10 + 2.5148962525E-11 -4.0470524838E-04 + -9.7433338896E-04 9.7377879892E-04 -5.0038817365E-13 -7.1297224771E-03 + -2.0598974790E-02 4.3224216963E-11 2.6203829640E-02 + -4.9246682764E-04 7.4538534636E-03 -1.8845188806E-11 1.2000788412E-02 + 5.8297701220E-03 -1.2001486436E-11 2.7947505808E-02 4.5271680845E-01 + 1.4949188041E-12 -3.9864501442E-13 3.5827676307E-03 1.0322812296E-11 + 9.4294920010E-12 4.1362052589E-03 -5.8149320662E-11 6.3242671138E-11 + -1.4057937327E-02 + 1.0248978341E-03 -3.4911196612E-03 4.1346079416E-13 1.6868726773E-03 + -2.5607628538E-03 -4.1759139891E-12 -1.5187095565E-02 -3.7972579721E-02 + 2.9673930335E-12 9.4172272895E-03 + -1.0115136820E-02 -3.1754117110E-02 9.0990457876E-12 -2.9192851649E-03 + 3.4991832963E-03 1.9966909002E-11 -1.1234769038E-02 -4.8825279143E-01 + -1.0231052750E-10 5.4446051184E-02 6.1125589565E-01 + -5.8800139629E-12 -1.4949188041E-12 2.7271162005E-03 1.1116874780E-11 + 2.2829296423E-12 -2.6355339558E-03 1.4640527054E-11 -6.1415770269E-13 + -4.3554983377E-03 -2.3533565338E-12 2.6819182960E-11 -3.8732734762E-03 + s,v= + -2.5000000000E-01 2.9040952512E-02 + x= + 1.5004924236E-02 1.0200170279E+00 4.3022441995E-12 1.3746724211E+00 + 3.0859936730E-02 -1.7812393984E-11 -6.6547243306E-01 -1.4994551874E+00 + 1.3738495191E-12 -7.6897671662E-01 -2.5949561593E+00 -7.0076792290E-13 + dx= + -4.9202033271E-03 -1.4344310278E-02 -6.9167072727E-12 -1.7620278031E-03 + 3.2844849476E-04 2.8812621604E-11 1.9992249301E-02 4.6822117291E-02 + -2.7928847847E-12 1.3709210517E-03 9.9944040124E-03 1.5350929734E-12 + 1 2 3 4 5 + f matrix (packed)= + 5.3022696772E-02 + -7.1904638783E-03 1.0067243363E-02 + -9.8636019194E-13 4.3122279362E-16 -1.5453444299E-03 + -2.1108981339E-01 2.9079117924E-02 2.6002214052E-12 8.4707869598E-01 + 3.8807503619E-02 -1.8007024213E-02 -9.3814009743E-13 -1.2736628212E-01 + 6.1917095525E-02 + 3.1891601153E-12 -8.9695128243E-13 -2.4570544988E-04 -1.0834414484E-11 + 7.6338349204E-14 -6.8472197564E-04 + -9.0498622267E-04 3.7298784681E-03 2.7644489277E-14 -7.5669138112E-03 + -2.4104959162E-02 1.4204804184E-12 3.4577396870E-02 + 1.7925926400E-03 1.4623444459E-02 2.8852959375E-13 1.5634757109E-02 + 7.1826672051E-03 -1.6796313813E-12 1.0654803690E-02 3.1564235610E-01 + 2.3918700865E-12 -4.9830626801E-13 3.5145358344E-03 1.1910937264E-11 + 2.4814452634E-12 4.4948961113E-03 -4.5593886968E-12 1.7211991542E-12 + -4.4699328616E-03 + 7.7124189368E-04 -4.1894172288E-03 5.3718871813E-14 1.4888782622E-03 + -3.0659867258E-03 -1.0868751719E-12 -2.3398916147E-02 -3.3414016157E-02 + 1.2190057592E-12 1.8837558703E-02 + -1.1975384644E-02 -3.6738187226E-02 -4.5582721170E-13 -4.0549920770E-03 + 2.7024566266E-03 3.3142876796E-14 -1.4182305776E-03 -3.8109437759E-01 + 5.2823664295E-14 5.3175341643E-02 5.2474978405E-01 + -2.2922088329E-12 -3.9864501442E-13 2.8913887267E-03 1.0322812296E-11 + 3.9703124215E-13 -2.8403594090E-03 4.0695702320E-12 7.1961912639E-13 + -1.4031764809E-02 -6.9417161801E-13 1.2620118855E-12 5.3533883387E-03 + s,v= + -2.0000000000E-01 3.1927834988E-02 + x= + 1.0944759941E-02 1.0080441529E+00 1.2968332600E-12 1.3730158535E+00 + 3.1239837847E-02 -5.2859588879E-12 -6.4804810594E-01 -1.4545390857E+00 + 2.0249691122E-13 -7.6856956345E-01 -2.5925545335E+00 -8.2871994196E-14 + dx= + -4.5665627136E-03 -1.3578418728E-02 -2.0309874254E-12 -2.0246029777E-03 + 5.2857952332E-04 8.3695922943E-12 2.0382539750E-02 5.5651004856E-02 + -6.1247786180E-13 -1.6563032437E-04 -2.0857790227E-03 3.3394835389E-13 + 1 2 3 4 5 + f matrix (packed)= + 5.3514626144E-02 + -7.6704789561E-03 9.1728884717E-03 + -2.4430847044E-13 1.3404655152E-13 -1.4520380050E-03 + -2.1253289455E-01 2.7375666944E-02 8.6640835539E-13 8.5361602090E-01 + 3.9360700344E-02 -1.9397079318E-02 -2.6923315102E-13 -1.2415126180E-01 + 6.7169312418E-02 + -8.9695128243E-13 -8.9695128243E-13 -2.2036884954E-04 -4.3883597034E-12 + 6.0332685083E-13 -8.9358900557E-04 + -9.8846469319E-04 8.3024534707E-03 -7.9585472470E-14 -7.9206662849E-03 + -2.9030019229E-02 8.4347014399E-13 4.2438281919E-02 + 5.5902475497E-03 2.5887399477E-02 -1.1354380665E-13 2.1015321672E-02 + 8.6814495413E-03 -7.3735359675E-14 -2.2261993327E-02 1.2799872549E-01 + 9.9661253607E-13 9.9661253607E-14 3.0311952726E-03 1.5881249686E-12 + 1.4888671580E-12 4.7335716239E-03 -1.2191662859E-12 -4.6305959100E-13 + 7.7854441336E-03 + 3.4370940594E-04 -5.1319783661E-03 -1.2530179764E-13 1.0756096151E-03 + -3.5687761377E-03 5.6762501698E-13 -3.0562944356E-02 -2.1002708755E-02 + 7.3451697961E-15 2.8118062652E-02 + -1.4413991235E-02 -4.3049896607E-02 -2.0655226278E-14 -5.8235327770E-03 + 1.4776475625E-03 -1.3181924581E-13 1.8220250615E-02 -2.3981587277E-01 + 4.7244500900E-13 4.5021072947E-02 4.0984072297E-01 + 7.9729002884E-13 4.9830626801E-13 2.9724270941E-03 -2.3821874530E-12 + 1.2903515370E-12 -2.9611737572E-03 6.9480467375E-13 -6.9480467375E-13 + -2.4603739850E-02 -8.7524883016E-14 8.6340844545E-13 1.5723336479E-02 + s,v= + -1.5000000000E-01 3.5041707693E-02 + x= + 7.6043603250E-03 9.9798342125E-01 4.4584194529E-13 1.3713769417E+00 + 3.1767973757E-02 -1.7888812249E-12 -6.3231008817E-01 -1.4087804517E+00 + -3.0095278948E-14 -7.6936116066E-01 -2.5987612862E+00 4.2828051584E-14 + dx= + -3.8470949371E-03 -1.1699190920E-02 -6.5009240360E-13 -2.0116443590E-03 + 7.4188381382E-04 2.6165745143E-12 1.8792475898E-02 5.6632079509E-02 + -9.9067132644E-14 -1.4547461621E-03 -1.0766639662E-02 7.2335563098E-14 + 1 2 3 4 5 + f matrix (packed)= + 5.4157527604E-02 + -8.4253285178E-03 7.6448484859E-03 + 2.0427783835E-13 2.2356914177E-12 -1.1941397064E-03 + -2.1400816315E-01 2.5280022835E-02 1.1812955592E-13 8.6055010725E-01 + 4.0224594971E-02 -2.0883052666E-02 -1.0629940033E-13 -1.2040721849E-01 + 7.3809849333E-02 + 2.0928863257E-12 2.9898376082E-13 -2.1342063983E-04 -9.1863827014E-13 + -3.5784539408E-13 -9.3461180973E-04 + -1.4721993439E-03 1.4694409534E-02 9.9321983452E-15 -8.3130641771E-03 + -3.5867410515E-02 -4.8811953791E-14 4.5793218617E-02 + 1.0577446012E-02 4.0832983184E-02 -1.7463306524E-13 2.8113947857E-02 + 9.1118344246E-03 1.6682608793E-13 -6.6305258028E-02 -8.0707601587E-02 + 6.7973435568E-29 -2.4915313401E-12 2.0287955538E-03 1.1662453193E-29 + -4.9628905269E-13 4.7158690610E-03 -4.9991266496E-13 8.7442442232E-13 + 1.7819851523E-02 + -2.5420019407E-04 -6.3715237900E-03 -3.9760617028E-14 4.4787122293E-04 + -3.9239044339E-03 1.9238156379E-13 -3.1603483190E-02 -3.9190759822E-03 + 1.1681366128E-14 3.2168296581E-02 + -1.7229982775E-02 -5.0412010436E-02 1.0522501656E-13 -8.2343074354E-03 + 2.9471214881E-04 -3.2463723960E-13 4.3639229603E-02 -9.1059160982E-02 + 9.2565918425E-14 3.3230957672E-02 2.9159619035E-01 + -3.9864501442E-13 -1.9932250721E-13 2.9465860012E-03 3.1762499372E-12 + -4.9628905269E-13 -2.9502087956E-03 5.9554686322E-13 8.9332029482E-13 + -3.0623799450E-02 -7.2461049527E-14 5.0198442262E-13 2.1835377055E-02 + s,v= + -1.0000000000E-01 3.7929317350E-02 + x= + 4.7638539870E-03 9.8920438562E-01 1.4726940749E-13 1.3697722300E+00 + 3.2500352862E-02 -5.9950810054E-13 -6.1777363741E-01 -1.3632849445E+00 + -4.3097691562E-14 -7.7097686952E-01 -2.6100151851E+00 5.5912833003E-14 + dx= + -2.7689896806E-03 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-2.8753477744E-11 9.4279380505E-01 + 4.3934168590E-02 -2.6889257106E-02 1.2992538993E-10 -6.6512087834E-02 + 1.0928777286E-01 + -3.1891601153E-11 2.2324120807E-11 -1.3593339699E-03 1.7053535024E-10 + -3.1772344673E-10 1.8073392094E-03 + -5.0809511905E-02 -4.5816889006E-02 -1.1137574152E-10 -4.7323788301E-02 + -1.0894276955E-01 -4.5474960526E-11 2.3869047751E-01 + -7.8300250304E-02 -1.6093102452E-01 7.1336348785E-12 3.3108638120E-02 + -4.3030049878E-03 1.8510358277E-10 2.7689399580E-01 6.2760995029E-01 + -2.5911925937E-12 3.2888213689E-11 -9.7766143699E-05 -4.5261561604E-11 + -7.3351521986E-11 3.6720627880E-03 2.8735394819E-10 -1.2952671152E-10 + -1.5422089454E-02 + 2.4390327158E-04 -3.4618986186E-03 1.9746148437E-11 -2.4038020242E-04 + 4.2629080396E-04 -9.2024269753E-12 1.1049512985E-02 1.9497840185E-03 + -7.9027258991E-11 -1.1780796454E-02 + -5.5059744285E-03 -1.7446394033E-02 1.1185397356E-10 -4.0571985638E-03 + 2.0910081351E-03 -4.8363749153E-11 1.4577511615E-02 1.7827711776E-02 + -4.4270695393E-10 1.1414945677E-02 4.9584354182E-02 + -2.1925475793E-12 -2.9898376082E-12 8.4100600561E-04 9.5287498115E-12 + -2.9777343160E-13 -5.9962840640E-05 -1.5881249686E-12 -7.1465623587E-12 + 1.2134293789E-02 8.4301411394E-12 3.8614256017E-11 -1.5424736919E-02 + option for fitting potential in reactant valley, ifitvr,s,v= + 0 -1.88440E+02 0.00000E+00 + option for fitting potential in product valley, ifitvp,s,v= + 0 1.36124E+02 1.10298E-02 diff --git a/examples/dirdyvtst/oh3/oh3tr1.log b/examples/dirdyvtst/oh3/oh3tr1.log new file mode 100644 index 0000000000..76ef44717a --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr1.log @@ -0,0 +1,1228 @@ + argument 1 = ./oh3tr1.nw + + + + + Northwest Computational Chemistry Package (NWChem) 4.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = pitb + program = /usr/users/windus/nwchem/bin/DECOSF/nwchem + date = Tue May 1 15:09:49 2001 + + compiled = Tue May 1 13:19:17 PDT 2001 + source = /usr/users/windus/nwchem + nwchem branch = Development + input = ./oh3tr1.nw + prefix = oh3. + data base = ./oh3.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 47382524 doubles = 361.5 Mbytes + stack = 15794169 doubles = 120.5 Mbytes + global = 63176714 doubles = 482.0 Mbytes (within heap+stack) + total = 63176693 doubles = 482.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + OH + H2 -> OH2 + H: Euler integration + ------------------------------------- + + + + DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code + + This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients + hessians at the reactant, product, and saddle point geometries, and along the minimum energy path. + Cartesian geometries for the reactants, products, and saddle points need to be input to this code; + optimization for these geometries is not performed in the code. Points along the minimum energy path + are calculated here. + + Options, lgs= + 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + + Note that only lgs 1,2,6,8,27,31,38,39 are used. + + lgs( 1)= 1, saddle point; MEP started along unbound eigenvector + lgs( 2)= 1, print frequencies and eigenvectors at save points along MEP + lgs( 6)= 1, 2, reactants, 2, products + lgs( 8)= 0, no restart + lgs(27)= 0, use original direction of unbound eigenvector at saddle point + lgs(31)= 1, MEP calculation uses euler integrator + lgs(38)= 0, No electronic structure files saved + lgs(39)= 0, No single point calculation performed + + + Title: + OH + H2 -> OH2 + H: Euler integration + + + Number of atoms = 4 + + + Masses + amu a.u. kg + Mass of atom 1 15.994910 29156.241512 2.655539E-26 + Mass of atom 2 1.007825 1837.108749 1.673231E-27 + Mass of atom 3 1.007825 1837.108749 1.673231E-27 + Mass of atom 4 1.007825 1837.108749 1.673231E-27 + Forward reduced mass 1.802061 3284.878589 2.991854E-27 + + + Reactants + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.00000 34.99280 + 2 0.00000 0.00000 33.12997 + 3 0.00000 0.00000 -155.84186 + 4 0.00000 0.00000 -157.23047 + + Species 1 consists of atom(s): 1 2 + icode= 3 + + Species 2 consists of atom(s): 3 4 + icode= 3 + + + Products + + Input geometry (cartesian coordinates in au) + atom x y z + 1 -0.01849 17.46099 0.00000 + 2 -1.76444 17.99818 0.00000 + 3 0.00000 15.63436 0.00000 + 4 1.91233 -173.32045 0.00000 + + Species 3 consists of atom(s): 1 2 3 + icode= 4 + + Species 4 consists of atom(s): 4 + icode= 1 + + + Saddle point or starting geometry on MEP + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.56065 0.00000 + 2 1.82746 0.28047 0.00000 + 3 -0.79011 -1.46910 0.00000 + 4 -1.03734 -3.29659 0.00000 + icode= 4 + + Mass scaled coordinates, rotated so principle axes are aligned + + Reactants + atom x y z + 1 20.92187 57.05491 0.00000 + 2 4.77211 13.01377 0.00000 + 3 -43.88165 -119.66729 0.00000 + 4 -44.23917 -120.64226 0.00000 + + Products + atom x y z + 1 10.16588 28.56869 0.00000 + 2 3.91667 7.11340 0.00000 + 3 2.08218 5.88837 0.00000 + 4 -46.49775 -126.81391 0.00000 + + Saddle point or starting geometry on MEP + atom x y z + 1 0.00000 0.97365 0.00000 + 2 1.36664 0.03487 0.00000 + 3 -0.59088 -1.27352 0.00000 + 4 -0.77577 -2.64019 0.00000 + + + Parameters for MEP calculation + + Step size, dels= 0.010000 + Interval for saving Hessian data, delsv = 0.050000 + Interval for computing Hessian data, delhss = 0.050000 + Path also stopped if s .gt. 0.300000 or s .lt. -0.300000 + + + ********** Reactants + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 2.092187E+01 5.705491E+01 0.000000E+00 + 2 4.772114E+00 1.301377E+01 0.000000E+00 + 3 -4.388165E+01 -1.196673E+02 0.000000E+00 + 4 -4.423917E+01 -1.206423E+02 0.000000E+00 + + Potential energy= -7.6093188140E+01 Hartree= -4.77492E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 -1.975499E-09 -2.292748E-09 1.610264E-16 + 2 7.864620E-09 9.119177E-09 -6.414983E-16 + 3 -5.045069E-08 -1.375814E-07 3.815334E-25 + 4 5.045608E-08 1.375960E-07 -3.760302E-25 + + Reactant species 1 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.887988 0.000083 0.000000 0.000000 -0.000005 -0.000008 + Frequencies (cm^-1)= 3608.513118 34.888041 0.361961 -0.101866 -8.375168 -10.511489 + Eigenvectors= + 1 0.083771 -0.315174 0.000013 -0.910652 -0.000017 -0.253694 + 2 0.228597 -0.182472 -0.000002 0.333823 -0.000015 -0.896108 + 3 0.000000 -0.000001 -0.970024 -0.000009 -0.243009 0.000003 + 4 -0.333837 0.847760 0.000003 -0.228579 -0.000012 -0.342941 + 5 -0.910647 -0.385581 -0.000001 0.083822 -0.000001 -0.122565 + 6 0.000000 0.000001 -0.243009 -0.000016 0.970024 -0.000022 + + + Reactant species 2 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.479088 0.000000 0.000000 0.000000 0.000000 -0.000001 + Frequencies (cm^-1)= 4657.166213 2.133961 1.687293 -0.001423 -0.004252 -3.475294 + Eigenvectors= + 1 0.243443 0.139916 0.000000 0.008477 -0.663821 0.693129 + 2 0.663879 -0.693115 0.000000 -0.003109 0.243445 0.139933 + 3 0.000000 -0.000001 0.707052 0.707104 0.009030 0.000000 + 4 -0.243442 -0.554862 0.000000 0.008477 -0.663814 -0.438342 + 5 -0.663879 -0.438342 0.000000 -0.003109 0.243441 0.554840 + 6 0.000000 0.000000 -0.707162 0.706994 0.009029 0.000000 + + + + ********** Products + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 1.016588E+01 2.856869E+01 0.000000E+00 + 2 3.916671E+00 7.113400E+00 0.000000E+00 + 3 2.082176E+00 5.888366E+00 0.000000E+00 + 4 -4.649775E+01 -1.268139E+02 0.000000E+00 + + Potential energy= -7.6082158347E+01 Hartree= -4.77423E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 -6.908699E-08 1.043109E-07 1.013110E-16 + 2 3.087793E-07 -9.026795E-08 -4.912351E-16 + 3 -3.354998E-08 -3.252866E-07 8.763152E-17 + 4 -4.367466E-17 2.077537E-16 -3.030444E-33 + + Product species 1 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.061696 0.991264 0.220814 0.000027 0.000002 0.000000 + Frequencies (cm^-1)= 3945.705908 3812.583795 1799.444390 19.857418 5.347201 -0.924814 + Eigenvectors= + 1 -0.229143 0.098705 0.157372 0.000000 0.951582 -0.085790 + 2 -0.152980 -0.147892 -0.235655 0.000000 0.061330 0.580283 + 3 0.000000 0.000000 0.000000 -0.328416 0.000000 0.000000 + 4 0.679243 -0.694686 -0.000915 0.000000 0.236013 0.000359 + 5 -0.028760 -0.038099 0.678080 0.000000 -0.051858 0.662728 + 6 0.000000 0.000000 0.000000 0.663503 0.000000 0.000000 + 7 0.233619 0.301455 -0.626048 0.000000 0.175653 0.464397 + 8 0.638212 0.627272 0.260714 0.000000 0.038536 -0.032218 + 9 0.000000 0.000000 0.000000 0.672240 0.000000 0.000000 + + + m= 7 8 9 + Eigenvalues (au)= -0.000002 -0.000004 -0.000023 + Frequencies (cm^-1)= -4.923029 -7.352896 -18.521674 + Eigenvectors= + 1 0.000000 -0.010771 0.000000 + 2 0.000000 -0.747463 0.000000 + 3 -0.944422 0.000000 -0.014510 + 4 0.000000 0.018364 0.000000 + 5 0.000000 0.309889 0.000000 + 6 -0.219741 0.000000 -0.715177 + 7 0.000000 0.464858 0.000000 + 8 0.000000 -0.358777 0.000000 + 9 -0.244503 0.000000 0.698793 + + + Product species 2 is an atom + + + ********** Saddle point or starting point + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 -1.578765E-10 9.736531E-01 0.000000E+00 + 2 1.366643E+00 3.487198E-02 0.000000E+00 + 3 -5.908779E-01 -1.273525E+00 0.000000E+00 + 4 -7.757653E-01 -2.640194E+00 0.000000E+00 + + Potential energy= -7.6052432735E+01 Hartree= -4.77236E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 1.534000E-07 8.038434E-09 -3.513375E-16 + 2 -5.802160E-07 5.128526E-08 6.253822E-16 + 3 -1.007489E-07 -1.388852E-07 9.200718E-16 + 4 6.984871E-08 5.557634E-08 -1.457930E-16 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.953559 0.186385 0.133515 0.037170 0.031246 -0.620332 + Frequencies (cm^-1)= 3739.369666 1653.216787 1399.229438 738.282717 676.896281 -3016.038647 + Eigenvectors= + 1 0.239322 -0.151868 -0.002846 0.000000 0.006979 -0.043261 + 2 -0.025991 -0.008863 0.362732 0.000000 -0.068989 -0.147808 + 3 0.000000 0.000000 0.000000 0.129200 0.000000 0.000000 + 4 -0.961502 -0.093006 -0.065920 0.000000 0.092196 -0.030781 + 5 0.128561 -0.479717 -0.461607 0.000000 0.579049 0.030567 + 6 0.000000 0.000000 0.000000 -0.111328 0.000000 0.000000 + 7 0.008114 0.686725 0.214277 0.000000 0.481148 0.258288 + 8 -0.030689 -0.001233 -0.265255 0.000000 -0.231358 0.891021 + 9 0.000000 0.000000 0.000000 -0.868554 0.000000 0.000000 + 10 -0.000200 0.011211 -0.136815 0.000000 -0.600982 -0.055164 + 11 0.005338 0.516102 -0.718330 0.000000 -0.072005 -0.332755 + 12 0.000000 0.000000 0.000000 0.465324 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000008 0.000003 0.000001 -0.000011 -0.000012 0.000036 + Frequencies (cm^-1)= 11.044150 6.817330 3.384756 -12.412680 -13.378427 22.893071 + Eigenvectors= + 1 0.000000 -0.206962 0.000000 0.000000 0.544513 -0.760529 + 2 0.000000 0.091805 0.000000 0.000000 -0.729928 -0.547578 + 3 0.153685 0.000000 -0.964436 -0.171906 0.000000 0.000000 + 4 0.000000 0.007172 0.000000 0.000000 0.138836 -0.183697 + 5 0.000000 0.408724 0.000000 0.000000 -0.169414 -0.090969 + 6 -0.702670 0.000000 -0.244334 0.658910 0.000000 0.000000 + 7 0.000000 0.376454 0.000000 0.000000 0.151939 -0.139317 + 8 0.000000 -0.143704 0.000000 0.000000 -0.189156 -0.157548 + 9 0.412434 0.000000 -0.096495 0.257294 0.000000 0.000000 + 10 0.000000 0.762151 0.000000 0.000000 0.165524 -0.093061 + 11 0.000000 -0.195931 0.000000 0.000000 -0.190974 -0.163836 + 12 0.559047 0.000000 0.029212 0.685628 0.000000 0.000000 + + + + Set up to take first step off saddle point + + Vector for initial step off saddle point= + -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + + + ********** Calculate points along reaction path + + dels= 1.00000E-02 + delsv= 5.00000E-02 + delhss= 5.00000E-02 + dir= 1.00000E+00 + slm= -3.00000E-01 + slp= 3.00000E-01 + + Path followed using Euler integrator + + Take step from saddle point in reactant direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + 0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + -0.01000 4.07244E-02 x= 0.0004 0.9751 0.0000 1.3670 0.0346 0.0000 -0.5935 -1.2824 0.0000 + -0.7752 -2.6369 0.0000 + 6.18725E-03 dx= -0.0443 -0.1493 0.0000 -0.0309 0.0287 0.0000 0.2609 0.8925 0.0000 + -0.0536 -0.3263 0.0000 + -0.02000 4.06319E-02 x= 0.0009 0.9766 0.0000 1.3673 0.0343 0.0000 -0.5961 -1.2914 0.0000 + -0.7747 -2.6336 0.0000 + 1.22986E-02 dx= -0.0452 -0.1507 0.0000 -0.0310 0.0271 0.0000 0.2631 0.8938 0.0000 + -0.0521 -0.3205 0.0000 + -0.03000 4.04789E-02 x= 0.0013 0.9781 0.0000 1.3676 0.0340 0.0000 -0.5987 -1.3003 0.0000 + -0.7742 -2.6304 0.0000 + 1.82681E-02 dx= -0.0461 -0.1523 0.0000 -0.0311 0.0256 0.0000 0.2653 0.8952 0.0000 + -0.0506 -0.3142 0.0000 + -0.04000 4.02672E-02 x= 0.0018 0.9797 0.0000 1.3679 0.0338 0.0000 -0.6014 -1.3092 0.0000 + -0.7736 -2.6273 0.0000 + 2.40339E-02 dx= -0.0470 -0.1540 0.0000 -0.0312 0.0242 0.0000 0.2675 0.8967 0.0000 + -0.0490 -0.3075 0.0000 + -0.05000 3.99991E-02 x= 0.0023 0.9812 0.0000 1.3682 0.0335 0.0000 -0.6040 -1.3182 0.0000 + -0.7732 -2.6242 0.0000 + 2.95384E-02 dx= -0.0480 -0.1558 0.0000 -0.0314 0.0228 0.0000 0.2698 0.8982 0.0000 + -0.0474 -0.3004 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.946950 0.188753 0.131846 0.045529 -0.535708 0.002604 + Frequencies (cm^-1)= 3726.388765 1663.688965 1390.458560 817.084680 -2802.778930 195.404679 + Eigenvectors= + 1 -0.240015 0.132770 0.058121 0.000000 -0.051694 0.737034 + 2 0.028054 0.139800 -0.325363 0.000000 -0.163861 0.545434 + 3 0.000000 0.000000 0.000000 0.123933 0.000000 0.000000 + 4 0.960385 0.056046 0.100682 0.000000 -0.032291 0.185901 + 5 -0.135629 0.248287 0.588865 0.000000 0.016861 0.138540 + 6 0.000000 0.000000 0.000000 -0.110744 0.000000 0.000000 + 7 -0.006115 -0.544655 -0.485123 0.000000 0.277627 0.185074 + 8 0.027977 -0.035527 0.233106 0.000000 0.904139 0.137035 + 9 0.000000 0.000000 0.000000 -0.862412 0.000000 0.000000 + 10 0.000634 -0.041704 0.152142 0.000000 -0.039375 0.184040 + 11 -0.007089 -0.773557 0.470140 0.000000 -0.270290 0.136487 + 12 0.000000 0.000000 0.000000 0.478144 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000036 0.000000 0.000000 0.000000 -0.001116 0.040394 + Frequencies (cm^-1)= 22.833738 0.000035 -0.000003 -0.000015 -127.903287 769.631133 + Eigenvectors= + 1 0.000000 -0.277922 -0.005664 0.015075 -0.545701 0.014351 + 2 0.000000 0.000639 0.000013 -0.000035 0.736743 -0.081662 + 3 -0.917110 -0.019694 0.275156 -0.259714 0.000000 0.000000 + 4 0.000000 -0.009492 -0.000193 0.000515 -0.136414 0.100404 + 5 0.000000 0.387539 0.007898 -0.021020 0.186226 0.606916 + 6 -0.230167 0.047749 0.181371 0.948464 0.000000 0.000000 + 7 0.000000 0.373383 0.007609 -0.020253 -0.136929 0.444980 + 8 0.000000 -0.171090 -0.003487 0.009280 0.185244 -0.209013 + 9 -0.229945 0.005188 -0.445212 -0.071623 0.000000 0.000000 + 10 0.000000 0.743296 0.015148 -0.040317 -0.137669 -0.605306 + 11 0.000000 -0.218997 -0.004463 0.011879 0.184699 -0.081295 + 12 -0.230342 0.025522 -0.832326 0.157809 0.000000 0.000000 + + -0.06000 3.96775E-02 x= 0.0027 0.9828 0.0000 1.3685 0.0333 0.0000 -0.6067 -1.3272 0.0000 + -0.7727 -2.6212 0.0000 + 3.47295E-02 dx= -0.0490 -0.1578 0.0000 -0.0315 0.0214 0.0000 0.2722 0.8997 0.0000 + -0.0456 -0.2926 0.0000 + -0.07000 3.93057E-02 x= 0.0032 0.9843 0.0000 1.3688 0.0331 0.0000 -0.6094 -1.3362 0.0000 + -0.7722 -2.6183 0.0000 + 3.95611E-02 dx= -0.0501 -0.1600 0.0000 -0.0316 0.0201 0.0000 0.2747 0.9013 0.0000 + -0.0438 -0.2841 0.0000 + -0.08000 3.88876E-02 x= 0.0037 0.9859 0.0000 1.3691 0.0329 0.0000 -0.6122 -1.3452 0.0000 + -0.7718 -2.6154 0.0000 + 4.39933E-02 dx= -0.0512 -0.1624 0.0000 -0.0317 0.0189 0.0000 0.2774 0.9030 0.0000 + -0.0418 -0.2749 0.0000 + -0.09000 3.84273E-02 x= 0.0042 0.9876 0.0000 1.3695 0.0327 0.0000 -0.6150 -1.3542 0.0000 + -0.7714 -2.6127 0.0000 + 4.79929E-02 dx= -0.0524 -0.1651 0.0000 -0.0318 0.0177 0.0000 0.2803 0.9047 0.0000 + -0.0397 -0.2646 0.0000 + -0.10000 3.79293E-02 x= 0.0048 0.9892 0.0000 1.3698 0.0325 0.0000 -0.6178 -1.3633 0.0000 + -0.7710 -2.6100 0.0000 + 5.15338E-02 dx= -0.0537 -0.1681 0.0000 -0.0319 0.0166 0.0000 0.2834 0.9065 0.0000 + -0.0375 -0.2533 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.940483 0.228425 0.120049 0.049580 -0.337135 0.002281 + Frequencies (cm^-1)= 3713.643633 1830.189751 1326.792595 852.665440 -2223.444997 182.880471 + Eigenvectors= + 1 -0.240187 0.103594 0.087053 0.000000 0.065014 0.764555 + 2 0.030605 0.197912 -0.265082 0.000000 0.195674 0.506115 + 3 0.000000 0.000000 0.000000 -0.119003 0.000000 0.000000 + 4 0.959511 0.020605 0.110080 0.000000 0.033971 0.192783 + 5 -0.141167 0.082450 0.588270 0.000000 -0.004535 0.128800 + 6 0.000000 0.000000 0.000000 0.110205 0.000000 0.000000 + 7 -0.004982 -0.358397 -0.647347 0.000000 -0.304513 0.192233 + 8 0.025945 0.027708 0.207842 0.000000 -0.918137 0.126838 + 9 0.000000 0.000000 0.000000 0.856014 0.000000 0.000000 + 10 0.000975 -0.075863 0.189266 0.000000 0.011102 0.190763 + 11 -0.009193 -0.898836 0.256703 0.000000 0.143121 0.126951 + 12 0.000000 0.000000 0.000000 -0.490850 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 0.000000 -0.000017 -0.001047 0.045935 + Frequencies (cm^-1)= 0.000017 0.000009 -0.000045 -15.918343 -123.900474 820.724774 + Eigenvectors= + 1 -0.008366 0.008360 -0.279509 0.000000 -0.506457 0.021566 + 2 0.000040 -0.000040 0.001346 0.000000 0.764366 -0.104535 + 3 0.134202 -0.355704 -0.014655 0.917109 0.000000 0.000000 + 4 -0.000275 0.000275 -0.009183 0.000000 -0.126717 0.111062 + 5 0.011584 -0.011576 0.387043 0.000000 0.192507 0.650748 + 6 -0.945706 0.198358 0.034237 0.230168 0.000000 0.000000 + 7 0.011529 -0.011521 0.385210 0.000000 -0.127158 0.397450 + 8 -0.005224 0.005221 -0.174558 0.000000 0.191973 -0.170056 + 9 0.239049 0.396483 0.004703 0.229947 0.000000 0.000000 + 10 0.022073 -0.022057 0.737486 0.000000 -0.127363 -0.600690 + 11 -0.006520 0.006515 -0.217847 0.000000 0.192057 -0.071313 + 12 0.172023 0.822215 0.019442 0.230345 0.000000 0.000000 + + -0.11000 3.73983E-02 x= 0.0053 0.9909 0.0000 1.3701 0.0323 0.0000 -0.6206 -1.3723 0.0000 + -0.7706 -2.6075 0.0000 + 5.45964E-02 dx= -0.0551 -0.1715 0.0000 -0.0320 0.0156 0.0000 0.2868 0.9082 0.0000 + -0.0351 -0.2407 0.0000 + -0.12000 3.68390E-02 x= 0.0059 0.9926 0.0000 1.3704 0.0322 0.0000 -0.6235 -1.3814 0.0000 + -0.7703 -2.6051 0.0000 + 5.71683E-02 dx= -0.0567 -0.1752 0.0000 -0.0321 0.0146 0.0000 0.2904 0.9100 0.0000 + -0.0325 -0.2267 0.0000 + -0.13000 3.62566E-02 x= 0.0064 0.9944 0.0000 1.3707 0.0320 0.0000 -0.6264 -1.3905 0.0000 + -0.7699 -2.6028 0.0000 + 5.92444E-02 dx= -0.0583 -0.1793 0.0000 -0.0322 0.0137 0.0000 0.2944 0.9117 0.0000 + -0.0297 -0.2111 0.0000 + -0.14000 3.56558E-02 x= 0.0070 0.9961 0.0000 1.3711 0.0319 0.0000 -0.6293 -1.3996 0.0000 + -0.7696 -2.6007 0.0000 + 6.08267E-02 dx= -0.0602 -0.1839 0.0000 -0.0323 0.0128 0.0000 0.2987 0.9132 0.0000 + -0.0267 -0.1935 0.0000 + -0.15000 3.50417E-02 x= 0.0076 0.9980 0.0000 1.3714 0.0318 0.0000 -0.6323 -1.4088 0.0000 + -0.7694 -2.5988 0.0000 + 6.19246E-02 dx= -0.0621 -0.1889 0.0000 -0.0325 0.0120 0.0000 0.3035 0.9145 0.0000 + -0.0235 -0.1739 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.934110 0.337577 0.104649 0.045941 -0.130510 0.001695 + Frequencies (cm^-1)= 3701.038470 2224.903136 1238.772063 820.778166 -1383.396943 157.646085 + Eigenvectors= + 1 -0.240080 -0.072409 -0.094739 0.024624 0.085811 -0.765667 + 2 0.032946 -0.162591 0.224590 -0.134621 0.252007 -0.504407 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.958783 0.002977 -0.108258 0.120139 0.035146 -0.193028 + 5 -0.145562 -0.027534 -0.548635 0.688500 0.011636 -0.129121 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 -0.004447 0.186850 0.718136 0.361146 -0.329228 -0.192427 + 8 0.025287 -0.251741 -0.187836 -0.116779 -0.895803 -0.126372 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 0.001038 0.099148 -0.229774 -0.588966 -0.048673 -0.190699 + 11 -0.012724 0.927059 -0.155131 -0.043135 -0.120559 -0.126620 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 0.000000 -0.000029 -0.000652 0.045696 + Frequencies (cm^-1)= 0.000009 -0.000009 -0.000040 -20.716718 -97.770117 818.587100 + Eigenvectors= + 1 -0.032504 -0.009490 -0.279017 0.000000 -0.504906 0.000000 + 2 0.000248 0.000072 0.002126 0.000000 0.765491 0.000000 + 3 -0.255514 0.283126 0.020136 -0.917115 0.000000 -0.114224 + 4 -0.001035 -0.000302 -0.008882 0.000000 -0.126480 0.000000 + 5 0.044666 0.013041 0.383411 0.000000 0.192470 0.000000 + 6 0.946329 0.161151 -0.115724 -0.230160 0.000000 0.110121 + 7 0.045884 0.013397 0.393868 0.000000 -0.126828 0.000000 + 8 -0.020594 -0.006013 -0.176782 0.000000 0.192150 0.000000 + 9 -0.071995 -0.468637 0.024327 -0.229892 0.000000 0.849561 + 10 0.084641 0.024712 0.726565 0.000000 -0.126830 0.000000 + 11 -0.025058 -0.007316 -0.215099 0.000000 0.192245 0.000000 + 12 0.143586 -0.820433 0.011178 -0.230383 0.000000 -0.503063 + + -0.16000 3.44190E-02 x= 0.0082 0.9999 0.0000 1.3717 0.0316 0.0000 -0.6353 -1.4179 0.0000 + -0.7691 -2.5970 0.0000 + 6.25554E-02 dx= -0.0643 -0.1945 0.0000 -0.0326 0.0112 0.0000 0.3087 0.9155 0.0000 + -0.0200 -0.1518 0.0000 + -0.17000 3.37921E-02 x= 0.0089 1.0018 0.0000 1.3720 0.0315 0.0000 -0.6384 -1.4271 0.0000 + -0.7689 -2.5955 0.0000 + 6.27446E-02 dx= -0.0666 -0.2006 0.0000 -0.0328 0.0105 0.0000 0.3143 0.9159 0.0000 + -0.0162 -0.1271 0.0000 + -0.18000 3.31655E-02 x= 0.0095 1.0038 0.0000 1.3724 0.0314 0.0000 -0.6416 -1.4362 0.0000 + -0.7688 -2.5942 0.0000 + 6.25260E-02 dx= -0.0691 -0.2074 0.0000 -0.0329 0.0099 0.0000 0.3204 0.9156 0.0000 + -0.0120 -0.0994 0.0000 + -0.19000 3.25429E-02 x= 0.0102 1.0059 0.0000 1.3727 0.0313 0.0000 -0.6448 -1.4454 0.0000 + -0.7686 -2.5932 0.0000 + 6.19422E-02 dx= -0.0719 -0.2146 0.0000 -0.0331 0.0092 0.0000 0.3270 0.9143 0.0000 + -0.0075 -0.0685 0.0000 + -0.20000 3.19278E-02 x= 0.0109 1.0080 0.0000 1.3730 0.0312 0.0000 -0.6480 -1.4545 0.0000 + -0.7686 -2.5926 0.0000 + 6.10448E-02 dx= -0.0748 -0.2224 0.0000 -0.0332 0.0087 0.0000 0.3339 0.9116 0.0000 + -0.0027 -0.0342 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.927918 0.556795 0.086923 0.040683 0.032016 0.000766 + Frequencies (cm^-1)= 3688.752780 2857.407343 1128.993927 772.382152 685.186889 105.967080 + Eigenvectors= + 1 0.239735 -0.042401 0.098452 -0.013002 0.000000 -0.907855 + 2 -0.035276 -0.088850 -0.204022 0.169127 0.000000 -0.131896 + 3 0.000000 0.000000 0.000000 0.000000 -0.109812 0.000000 + 4 -0.957949 0.025118 0.112778 -0.118751 0.000000 -0.228591 + 5 0.149256 -0.013116 0.554878 -0.680903 0.000000 -0.036149 + 6 0.000000 0.000000 0.000000 0.000000 0.110894 0.000000 + 7 0.003965 0.048397 -0.736351 -0.395590 0.000000 -0.227762 + 8 -0.029321 -0.491320 0.157961 0.032578 0.000000 -0.031371 + 9 0.000000 0.000000 0.000000 0.000000 0.843207 0.000000 + 10 -0.000393 0.095608 0.227565 0.579445 0.000000 -0.225692 + 11 0.021544 0.858270 0.095519 -0.013656 0.000000 -0.032341 + 12 0.000000 0.000000 0.000000 0.000000 -0.514438 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 0.000000 -0.000066 -0.000101 -0.012952 + Frequencies (cm^-1)= 0.000011 0.000006 -0.000009 -31.112982 -38.461885 -435.812655 + Eigenvectors= + 1 -0.049002 0.160706 0.226870 0.000000 -0.132030 -0.097663 + 2 0.000532 -0.001745 -0.002463 0.000000 0.906717 -0.284766 + 3 0.271620 0.244717 -0.114681 -0.917129 0.000000 0.000000 + 4 -0.001519 0.004980 0.007031 0.000000 -0.032619 -0.038577 + 5 0.066744 -0.218891 -0.309010 0.000000 0.229735 -0.063964 + 6 0.189637 -0.753809 0.574931 -0.230144 0.000000 0.000000 + 7 0.070706 -0.231888 -0.327358 0.000000 -0.032647 0.282952 + 8 -0.031502 0.103314 0.145849 0.000000 0.228571 0.803471 + 9 -0.475399 -0.002412 -0.100973 -0.229775 0.000000 0.000000 + 10 0.126026 -0.413315 -0.583479 0.000000 -0.034096 0.155107 + 11 -0.037361 0.122528 0.172974 0.000000 0.228293 0.392563 + 12 -0.796321 -0.218685 -0.017090 -0.230460 0.000000 0.000000 + + -0.21000 3.13230E-02 x= 0.0117 1.0103 0.0000 1.3733 0.0312 0.0000 -0.6514 -1.4637 0.0000 + -0.7685 -2.5922 0.0000 + 5.98931E-02 dx= -0.0779 -0.2307 0.0000 -0.0332 0.0081 0.0000 0.3411 0.9073 0.0000 + 0.0024 0.0037 0.0000 + -0.22000 3.07308E-02 x= 0.0125 1.0126 0.0000 1.3737 0.0311 0.0000 -0.6548 -1.4727 0.0000 + -0.7686 -2.5922 0.0000 + 5.85533E-02 dx= -0.0811 -0.2393 0.0000 -0.0332 0.0076 0.0000 0.3485 0.9008 0.0000 + 0.0079 0.0450 0.0000 + -0.23000 3.01526E-02 x= 0.0133 1.0150 0.0000 1.3740 0.0310 0.0000 -0.6583 -1.4817 0.0000 + -0.7686 -2.5927 0.0000 + 5.70957E-02 dx= -0.0844 -0.2481 0.0000 -0.0331 0.0071 0.0000 0.3559 0.8918 0.0000 + 0.0136 0.0894 0.0000 + -0.24000 2.95892E-02 x= 0.0141 1.0174 0.0000 1.3743 0.0309 0.0000 -0.6618 -1.4907 0.0000 + -0.7688 -2.5936 0.0000 + 5.55901E-02 dx= -0.0877 -0.2568 0.0000 -0.0329 0.0066 0.0000 0.3630 0.8801 0.0000 + 0.0195 0.1363 0.0000 + -0.25000 2.90410E-02 x= 0.0150 1.0200 0.0000 1.3747 0.0309 0.0000 -0.6655 -1.4995 0.0000 + -0.7690 -2.5950 0.0000 + 5.41013E-02 dx= -0.0909 -0.2651 0.0000 -0.0326 0.0061 0.0000 0.3695 0.8655 0.0000 + 0.0253 0.1847 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.922653 0.820639 0.068903 0.038121 0.024617 0.011522 + Frequencies (cm^-1)= 3678.271729 3468.971024 1005.178488 747.668648 600.815917 411.041249 + Eigenvectors= + 1 0.237552 -0.041685 0.100621 0.075121 0.066604 0.000000 + 2 -0.039322 -0.043101 -0.209333 0.322583 0.092400 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.105820 + 4 -0.953023 0.095612 0.131014 -0.047951 0.098740 0.000000 + 5 0.151898 -0.018398 0.642095 -0.371315 0.475430 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 -0.113347 + 7 0.002281 -0.010311 -0.689400 -0.509262 0.195767 0.000000 + 8 -0.070354 -0.598657 0.122460 -0.507618 -0.526477 0.000000 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 -0.837403 + 10 0.004852 0.080870 0.150168 0.269100 -0.571213 0.000000 + 11 0.075623 0.788599 0.061524 -0.400855 -0.330842 0.000000 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.524128 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000515 0.000004 0.000000 0.000000 0.000000 -0.000078 + Frequencies (cm^-1)= 86.923814 7.514289 0.000023 0.000009 -0.000012 -33.857502 + Eigenvectors= + 1 0.892873 0.000000 -0.029925 0.071959 -0.272550 -0.209880 + 2 -0.210375 0.000000 0.000440 -0.001059 0.004009 -0.892134 + 3 0.000000 -0.917197 0.286406 0.253503 0.035485 0.000000 + 4 0.224630 0.000000 -0.000905 0.002177 -0.008246 -0.053477 + 5 -0.050132 0.000000 0.040329 -0.096979 0.367314 -0.227883 + 6 0.000000 -0.230068 0.150551 -0.918912 -0.259144 0.000000 + 7 0.224745 0.000000 0.043990 -0.105782 0.400656 -0.052755 + 8 -0.052262 0.000000 -0.019523 0.046947 -0.177815 -0.223327 + 9 0.000000 -0.229226 -0.487458 0.061173 0.069671 0.000000 + 10 0.222654 0.000000 0.076129 -0.183067 0.693375 -0.050349 + 11 -0.052275 0.000000 -0.022560 0.054249 -0.205471 -0.223749 + 12 0.000000 -0.230810 -0.804082 -0.152167 0.048108 0.000000 + + -0.26000 2.85072E-02 x= 0.0159 1.0227 0.0000 1.3750 0.0308 0.0000 -0.6692 -1.5081 0.0000 + -0.7692 -2.5968 0.0000 + 5.26828E-02 dx= -0.0940 -0.2729 0.0000 -0.0321 0.0056 0.0000 0.3753 0.8481 0.0000 + 0.0311 0.2335 0.0000 + -0.27000 2.79872E-02 x= 0.0169 1.0254 0.0000 1.3753 0.0307 0.0000 -0.6729 -1.5166 0.0000 + -0.7695 -2.5991 0.0000 + 5.13727E-02 dx= -0.0967 -0.2798 0.0000 -0.0314 0.0051 0.0000 0.3802 0.8285 0.0000 + 0.0365 0.2812 0.0000 + -0.28000 2.74796E-02 x= 0.0178 1.0282 0.0000 1.3756 0.0307 0.0000 -0.6767 -1.5249 0.0000 + -0.7699 -2.6020 0.0000 + 5.01902E-02 dx= -0.0991 -0.2857 0.0000 -0.0307 0.0046 0.0000 0.3840 0.8074 0.0000 + 0.0416 0.3264 0.0000 + -0.29000 2.69831E-02 x= 0.0188 1.0311 0.0000 1.3759 0.0306 0.0000 -0.6806 -1.5329 0.0000 + -0.7703 -2.6052 0.0000 + 4.91392E-02 dx= -0.1012 -0.2906 0.0000 -0.0298 0.0040 0.0000 0.3868 0.7857 0.0000 + 0.0460 0.3680 0.0000 + -0.30000 2.64966E-02 x= 0.0198 1.0340 0.0000 1.3762 0.0306 0.0000 -0.6844 -1.5408 0.0000 + -0.7708 -2.6089 0.0000 + 4.82085E-02 dx= -0.1029 -0.2944 0.0000 -0.0288 0.0035 0.0000 0.3887 0.7642 0.0000 + 0.0499 0.4053 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.033017 0.915961 0.056164 0.050832 0.016234 0.000427 + Frequencies (cm^-1)= 3892.049739 3664.909631 907.513357 863.364504 487.911273 79.126717 + Eigenvectors= + 1 0.007614 -0.240381 0.090550 0.107319 -0.010924 0.881872 + 2 -0.030931 0.034331 -0.246845 0.310587 0.024736 -0.252817 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 -0.071037 0.954657 0.148724 0.011300 -0.088650 0.221988 + 5 0.010665 -0.155935 0.736568 -0.054840 -0.481538 -0.060056 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 -0.025714 -0.005386 -0.577475 -0.430286 -0.497223 0.222600 + 8 -0.644613 -0.040896 0.145209 -0.638360 0.257122 -0.063467 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 0.066552 0.008072 0.057161 -0.004906 0.652204 0.218909 + 11 0.757106 0.059878 0.091579 -0.544251 0.144286 -0.063241 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 0.000000 -0.000063 -0.000076 -0.006174 + Frequencies (cm^-1)= 0.000024 0.000008 -0.000029 -30.512362 -33.416144 -300.878859 + Eigenvectors= + 1 -0.018934 0.033924 -0.281843 -0.252348 -0.000006 0.000000 + 2 0.000363 -0.000650 0.005404 -0.880857 -0.000020 0.000000 + 3 0.355227 -0.141784 -0.040930 0.000021 -0.916878 0.106635 + 4 -0.000560 0.001004 -0.008343 -0.064247 -0.000002 0.000000 + 5 0.025202 -0.045154 0.375144 -0.226139 -0.000005 0.000000 + 6 -0.168823 0.942919 0.124835 0.000005 -0.230417 -0.117158 + 7 0.028216 -0.050553 0.420003 -0.064423 -0.000002 0.000000 + 8 -0.012533 0.022456 -0.186566 -0.220464 -0.000005 0.000000 + 9 -0.443984 -0.239594 0.000988 0.000005 -0.231738 -0.831727 + 10 0.047774 -0.085597 0.711149 -0.059840 -0.000001 0.000000 + 11 -0.014115 0.025289 -0.210105 -0.220927 -0.000005 0.000000 + 12 -0.802348 -0.138483 0.037233 0.000005 -0.229217 0.532103 + + + Take step from saddle point in product direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + 0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + 0.01000 4.07244E-02 x= -0.0004 0.9722 0.0000 1.3663 0.0352 0.0000 -0.5883 -1.2646 0.0000 + -0.7763 -2.6435 0.0000 + 6.19518E-03 dx= 0.0422 0.1463 0.0000 0.0308 -0.0325 0.0000 -0.2556 -0.8895 0.0000 + 0.0566 0.3391 0.0000 + 0.02000 4.06317E-02 x= -0.0009 0.9707 0.0000 1.3660 0.0355 0.0000 -0.5857 -1.2557 0.0000 + -0.7769 -2.6469 0.0000 + 1.23284E-02 dx= 0.0414 0.1451 0.0000 0.0306 -0.0342 0.0000 -0.2534 -0.8882 0.0000 + 0.0580 0.3445 0.0000 + 0.03000 4.04783E-02 x= -0.0013 0.9693 0.0000 1.3657 0.0358 0.0000 -0.5832 -1.2468 0.0000 + -0.7775 -2.6504 0.0000 + 1.83311E-02 dx= 0.0404 0.1438 0.0000 0.0304 -0.0360 0.0000 -0.2510 -0.8868 0.0000 + 0.0594 0.3500 0.0000 + 0.04000 4.02657E-02 x= -0.0017 0.9678 0.0000 1.3654 0.0362 0.0000 -0.5807 -1.2380 0.0000 + -0.7781 -2.6539 0.0000 + 2.41364E-02 dx= 0.0395 0.1425 0.0000 0.0303 -0.0379 0.0000 -0.2484 -0.8854 0.0000 + 0.0608 0.3555 0.0000 + 0.05000 3.99964E-02 x= -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000 + -0.7787 -2.6574 0.0000 + 2.96807E-02 dx= 0.0385 0.1412 0.0000 0.0301 -0.0398 0.0000 -0.2457 -0.8839 0.0000 + 0.0622 0.3613 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.960329 0.202759 0.131059 0.027733 -0.539145 0.003400 + Frequencies (cm^-1)= 3752.621391 1724.306798 1386.303198 637.710898 -2811.755324 223.273370 + Eigenvectors= + 1 0.239000 0.155991 -0.023845 0.000000 -0.034642 -0.645561 + 2 -0.021985 -0.054022 -0.365648 0.000000 -0.134839 -0.650735 + 3 0.000000 0.000000 0.000000 0.133985 0.000000 0.000000 + 4 -0.962591 0.101289 0.040198 0.000000 -0.028883 -0.163388 + 5 0.120636 0.569200 0.364862 0.000000 0.047577 -0.166795 + 6 0.000000 0.000000 0.000000 -0.112625 0.000000 0.000000 + 7 0.011307 -0.712647 -0.078968 0.000000 0.235955 -0.163841 + 8 -0.033395 0.002413 0.301369 0.000000 0.876591 -0.162280 + 9 0.000000 0.000000 0.000000 -0.874788 0.000000 0.000000 + 10 0.000391 -0.010040 0.136129 0.000000 -0.068929 -0.159275 + 11 0.004134 -0.361287 0.784476 0.000000 -0.385594 -0.163495 + 12 0.000000 0.000000 0.000000 0.451784 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000020 0.000000 0.000000 0.000000 -0.000746 0.021318 + Frequencies (cm^-1)= 17.051921 0.000018 -0.000006 -0.000017 -104.568003 559.110523 + Eigenvectors= + 1 0.000000 -0.269695 -0.052428 -0.019254 0.651283 0.001703 + 2 0.000000 -0.000577 -0.000112 -0.000041 -0.644622 -0.075657 + 3 0.917131 0.040544 -0.293307 0.230752 0.000000 0.000000 + 4 0.000000 -0.010209 -0.001985 -0.000729 0.162327 0.086913 + 5 0.000000 0.380966 0.074058 0.027198 -0.166995 0.564804 + 6 0.230152 0.083234 -0.075587 -0.960054 0.000000 0.000000 + 7 0.000000 0.343012 0.066680 0.024488 0.160610 0.504730 + 8 0.000000 -0.161363 -0.031368 -0.011520 -0.160561 -0.245712 + 9 0.229826 -0.086326 0.400478 0.118704 0.000000 0.000000 + 10 0.000000 0.741610 0.144166 0.052945 0.167519 -0.591280 + 11 0.000000 -0.217304 -0.042243 -0.015514 -0.162532 -0.054551 + 12 0.230394 -0.158427 0.843587 -0.077920 0.000000 0.000000 + + 0.06000 3.96732E-02 x= -0.0025 0.9650 0.0000 1.3648 0.0370 0.0000 -0.5758 -1.2203 0.0000 + -0.7793 -2.6610 0.0000 + 3.49055E-02 dx= 0.0375 0.1398 0.0000 0.0300 -0.0419 0.0000 -0.2429 -0.8823 0.0000 + 0.0636 0.3673 0.0000 + 0.07000 3.92996E-02 x= -0.0028 0.9636 0.0000 1.3645 0.0374 0.0000 -0.5733 -1.2115 0.0000 + -0.7799 -2.6647 0.0000 + 3.97577E-02 dx= 0.0363 0.1383 0.0000 0.0298 -0.0440 0.0000 -0.2398 -0.8806 0.0000 + 0.0651 0.3736 0.0000 + 0.08000 3.88795E-02 x= -0.0032 0.9622 0.0000 1.3642 0.0378 0.0000 -0.5709 -1.2026 0.0000 + -0.7806 -2.6684 0.0000 + 4.41916E-02 dx= 0.0352 0.1367 0.0000 0.0297 -0.0462 0.0000 -0.2364 -0.8787 0.0000 + 0.0667 0.3803 0.0000 + 0.09000 3.84173E-02 x= -0.0035 0.9608 0.0000 1.3639 0.0383 0.0000 -0.5686 -1.1939 0.0000 + -0.7812 -2.6722 0.0000 + 4.81690E-02 dx= 0.0339 0.1349 0.0000 0.0296 -0.0485 0.0000 -0.2328 -0.8766 0.0000 + 0.0683 0.3875 0.0000 + 0.10000 3.79177E-02 x= -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5662 -1.1851 0.0000 + -0.7819 -2.6761 0.0000 + 5.16592E-02 dx= 0.0325 0.1330 0.0000 0.0294 -0.0509 0.0000 -0.2288 -0.8742 0.0000 + 0.0700 0.3953 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.967693 0.226018 0.136390 0.018734 -0.327742 0.002539 + Frequencies (cm^-1)= 3766.981081 1820.521878 1414.216253 524.130927 -2192.253049 192.972288 + Eigenvectors= + 1 0.238262 0.162235 -0.023528 0.000000 0.019376 -0.601976 + 2 -0.018824 -0.044395 -0.374535 0.000000 0.109039 -0.690751 + 3 0.000000 0.000000 0.000000 0.139012 0.000000 0.000000 + 4 -0.963717 0.098197 0.030082 0.000000 0.025511 -0.152627 + 5 0.111798 0.572988 0.362571 0.000000 -0.071847 -0.180257 + 6 0.000000 0.000000 0.000000 -0.114040 0.000000 0.000000 + 7 0.014742 -0.721531 -0.072094 0.000000 -0.193314 -0.156359 + 8 -0.037434 -0.070848 0.377067 0.000000 -0.841604 -0.170800 + 9 0.000000 0.000000 0.000000 -0.880709 0.000000 0.000000 + 10 0.000825 -0.023735 0.137189 0.000000 0.091121 -0.144796 + 11 0.002774 -0.327965 0.748739 0.000000 0.477443 -0.173534 + 12 0.000000 0.000000 0.000000 0.438203 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 0.000000 -0.000027 -0.000102 0.012528 + Frequencies (cm^-1)= -0.000007 -0.000022 -0.000027 -19.974599 -38.670953 428.617779 + Eigenvectors= + 1 0.021213 -0.102196 0.253134 0.000000 -0.691787 0.008147 + 2 0.000086 -0.000413 0.001024 0.000000 0.601375 0.081968 + 3 0.323231 -0.162535 -0.092706 -0.917161 0.000000 0.000000 + 4 0.000858 -0.004131 0.010233 0.000000 -0.172970 -0.081939 + 5 -0.030148 0.145241 -0.359754 0.000000 0.154765 -0.560977 + 6 -0.049976 0.893516 0.364921 -0.230128 0.000000 0.000000 + 7 -0.026201 0.126226 -0.312654 0.000000 -0.170993 -0.518217 + 8 0.012519 -0.060310 0.149385 0.000000 0.149689 0.255762 + 9 -0.372836 -0.176124 -0.039861 -0.229643 0.000000 0.000000 + 10 -0.059165 0.285036 -0.706017 0.000000 -0.176826 0.580407 + 11 0.017287 -0.083284 0.206289 0.000000 0.151639 0.031153 + 12 -0.864879 -0.069884 0.044264 -0.230477 0.000000 0.000000 + + 0.11000 3.73858E-02 x= -0.0042 0.9582 0.0000 1.3633 0.0393 0.0000 -0.5639 -1.1764 0.0000 + -0.7826 -2.6801 0.0000 + 5.46399E-02 dx= 0.0309 0.1309 0.0000 0.0293 -0.0534 0.0000 -0.2244 -0.8716 0.0000 + 0.0718 0.4037 0.0000 + 0.12000 3.68267E-02 x= -0.0045 0.9569 0.0000 1.3630 0.0398 0.0000 -0.5617 -1.1676 0.0000 + -0.7833 -2.6841 0.0000 + 5.70969E-02 dx= 0.0292 0.1285 0.0000 0.0292 -0.0561 0.0000 -0.2195 -0.8686 0.0000 + 0.0738 0.4130 0.0000 + 0.13000 3.62456E-02 x= -0.0048 0.9556 0.0000 1.3627 0.0404 0.0000 -0.5595 -1.1589 0.0000 + -0.7841 -2.6882 0.0000 + 5.90230E-02 dx= 0.0274 0.1258 0.0000 0.0290 -0.0590 0.0000 -0.2140 -0.8652 0.0000 + 0.0759 0.4231 0.0000 + 0.14000 3.56480E-02 x= -0.0051 0.9543 0.0000 1.3625 0.0410 0.0000 -0.5574 -1.1503 0.0000 + -0.7848 -2.6925 0.0000 + 6.04183E-02 dx= 0.0253 0.1227 0.0000 0.0289 -0.0620 0.0000 -0.2080 -0.8612 0.0000 + 0.0782 0.4344 0.0000 + 0.15000 3.50390E-02 x= -0.0053 0.9531 0.0000 1.3622 0.0416 0.0000 -0.5553 -1.1417 0.0000 + -0.7856 -2.6968 0.0000 + 6.12901E-02 dx= 0.0230 0.1192 0.0000 0.0288 -0.0653 0.0000 -0.2011 -0.8565 0.0000 + 0.0807 0.4468 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.975850 0.270641 0.161588 0.009736 -0.097128 0.002371 + Frequencies (cm^-1)= 3782.824711 1992.146913 1539.321859 377.852785 -1193.428640 186.477522 + Eigenvectors= + 1 0.237824 0.166618 -0.018251 0.000000 0.016062 -0.740742 + 2 -0.014410 0.057391 0.386427 0.000000 -0.024602 -0.540909 + 3 0.000000 0.000000 0.000000 -0.143619 0.000000 0.000000 + 4 -0.964534 0.091960 -0.036921 0.000000 -0.015884 -0.186292 + 5 0.103185 0.464688 -0.492677 0.000000 0.103711 -0.133107 + 6 0.000000 0.000000 0.000000 0.116129 0.000000 0.000000 + 7 0.017242 -0.708651 0.217767 0.000000 0.099643 -0.183812 + 8 -0.044237 -0.335511 -0.507187 0.000000 0.690529 -0.136450 + 9 0.000000 0.000000 0.000000 0.886503 0.000000 0.000000 + 10 0.001120 -0.047418 -0.110723 0.000000 -0.148677 -0.188322 + 11 0.001735 -0.357143 -0.537891 0.000000 -0.692289 -0.135746 + 12 0.000000 0.000000 0.000000 -0.424264 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 0.000000 -0.000242 -0.001071 0.005327 + Frequencies (cm^-1)= 0.000010 -0.000002 -0.000037 -59.605796 -125.300587 279.477459 + Eigenvectors= + 1 -0.046141 -0.016648 0.267658 0.000000 0.540639 0.007189 + 2 -0.000258 -0.000093 0.001498 0.000000 -0.740455 0.075561 + 3 -0.312090 0.197091 -0.041541 0.917280 0.000000 0.000000 + 4 -0.002014 -0.000727 0.011683 0.000000 0.135030 -0.080761 + 5 0.065946 0.023794 -0.382543 0.000000 -0.187466 -0.561975 + 6 0.857982 0.409161 0.173355 0.230034 0.000000 0.000000 + 7 0.055272 0.019943 -0.320625 0.000000 0.134487 -0.531073 + 8 -0.026883 -0.009700 0.155944 0.000000 -0.185129 0.270886 + 9 0.014511 -0.401233 -0.022455 0.228931 0.000000 0.000000 + 10 0.130559 0.047107 -0.757357 0.000000 0.136841 0.562442 + 11 -0.038034 -0.013723 0.220630 0.000000 -0.187014 -0.011886 + 12 0.370815 -0.793102 0.014593 0.230808 0.000000 0.000000 + + 0.16000 3.44239E-02 x= -0.0056 0.9519 0.0000 1.3619 0.0423 0.0000 -0.5533 -1.1331 0.0000 + -0.7864 -2.7013 0.0000 + 6.16517E-02 dx= 0.0204 0.1153 0.0000 0.0287 -0.0688 0.0000 -0.1934 -0.8510 0.0000 + 0.0835 0.4606 0.0000 + 0.17000 3.38077E-02 x= -0.0058 0.9507 0.0000 1.3616 0.0429 0.0000 -0.5513 -1.1246 0.0000 + -0.7873 -2.7059 0.0000 + 6.15228E-02 dx= 0.0175 0.1107 0.0000 0.0285 -0.0726 0.0000 -0.1847 -0.8445 0.0000 + 0.0865 0.4761 0.0000 + 0.18000 3.31951E-02 x= -0.0059 0.9496 0.0000 1.3613 0.0437 0.0000 -0.5495 -1.1162 0.0000 + -0.7881 -2.7106 0.0000 + 6.09296E-02 dx= 0.0142 0.1054 0.0000 0.0284 -0.0766 0.0000 -0.1747 -0.8367 0.0000 + 0.0899 0.4933 0.0000 + 0.19000 3.25906E-02 x= -0.0061 0.9486 0.0000 1.3610 0.0444 0.0000 -0.5477 -1.1078 0.0000 + -0.7890 -2.7156 0.0000 + 5.99050E-02 dx= 0.0104 0.0993 0.0000 0.0282 -0.0810 0.0000 -0.1634 -0.8273 0.0000 + 0.0936 0.5126 0.0000 + 0.20000 3.19984E-02 x= -0.0062 0.9476 0.0000 1.3607 0.0452 0.0000 -0.5461 -1.0995 0.0000 + -0.7900 -2.7207 0.0000 + 5.84888E-02 dx= 0.0062 0.0923 0.0000 0.0279 -0.0857 0.0000 -0.1503 -0.8160 0.0000 + 0.0977 0.5341 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.985318 0.414510 0.196516 0.021051 -0.001602 0.000000 + Frequencies (cm^-1)= 3801.130942 2465.427676 1697.554764 555.597361 -153.276322 0.000039 + Eigenvectors= + 1 0.237834 0.130563 0.095908 0.054260 -0.005951 -0.270351 + 2 -0.009154 0.186582 -0.319187 0.134542 -0.078072 -0.001766 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000547 + 4 -0.964720 0.084484 0.056101 -0.018232 0.074890 -0.012909 + 5 0.095135 0.207028 0.650873 -0.042564 0.560487 0.388227 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000493 + 7 0.016334 -0.566707 -0.480032 -0.103823 0.535299 0.313701 + 8 -0.057848 -0.724540 0.446938 0.394304 -0.201210 -0.155810 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000424 + 10 0.001169 -0.037955 0.042223 -0.098543 -0.575130 0.776232 + 11 0.000662 -0.224915 0.173696 -0.894899 -0.127710 -0.225382 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 -0.001264 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 -0.000155 -0.000436 -0.000512 0.001005 + Frequencies (cm^-1)= 0.000006 -0.000002 -47.662016 -80.003062 -86.678146 121.371961 + Eigenvectors= + 1 0.000355 0.000209 0.000000 0.000000 0.506007 -0.764904 + 2 0.000002 0.000001 -0.000001 0.000000 -0.763837 -0.505545 + 3 0.267006 0.255042 0.909715 -0.189945 -0.000001 0.000000 + 4 0.000017 0.000010 0.000000 0.000000 0.125516 -0.192789 + 5 -0.000510 -0.000300 0.000000 0.000000 -0.201354 -0.131269 + 6 0.182239 -0.948534 0.235113 0.108599 0.000000 0.000000 + 7 -0.000412 -0.000242 0.000000 0.000000 0.118062 -0.196147 + 8 0.000205 0.000120 0.000000 0.000000 -0.189176 -0.126160 + 9 -0.378723 0.094617 0.268504 0.880637 0.000000 0.000000 + 10 -0.001019 -0.000599 0.000000 0.000000 0.136660 -0.187288 + 11 0.000296 0.000174 0.000000 0.000000 -0.189236 -0.124420 + 12 -0.867216 -0.162122 0.212239 -0.420244 0.000000 0.000000 + + 0.21000 3.14221E-02 x= -0.0063 0.9467 0.0000 1.3605 0.0461 0.0000 -0.5446 -1.0914 0.0000 + -0.7909 -2.7260 0.0000 + 5.67289E-02 dx= 0.0014 0.0840 0.0000 0.0276 -0.0907 0.0000 -0.1354 -0.8022 0.0000 + 0.1023 0.5582 0.0000 + 0.22000 3.08649E-02 x= -0.0063 0.9458 0.0000 1.3602 0.0470 0.0000 -0.5433 -1.0833 0.0000 + -0.7920 -2.7316 0.0000 + 5.46823E-02 dx= -0.0041 0.0745 0.0000 0.0272 -0.0960 0.0000 -0.1183 -0.7854 0.0000 + 0.1073 0.5849 0.0000 + 0.23000 3.03293E-02 x= -0.0062 0.9451 0.0000 1.3599 0.0480 0.0000 -0.5421 -1.0755 0.0000 + -0.7930 -2.7375 0.0000 + 5.24154E-02 dx= -0.0102 0.0633 0.0000 0.0266 -0.1016 0.0000 -0.0987 -0.7649 0.0000 + 0.1128 0.6143 0.0000 + 0.24000 2.98172E-02 x= -0.0061 0.9444 0.0000 1.3596 0.0490 0.0000 -0.5411 -1.0678 0.0000 + -0.7942 -2.7436 0.0000 + 5.00040E-02 dx= -0.0171 0.0505 0.0000 0.0258 -0.1074 0.0000 -0.0764 -0.7399 0.0000 + 0.1188 0.6462 0.0000 + 0.25000 2.93297E-02 x= -0.0060 0.9439 0.0000 1.3594 0.0501 0.0000 -0.5403 -1.0604 0.0000 + -0.7954 -2.7501 0.0000 + 4.75330E-02 dx= -0.0247 0.0357 0.0000 0.0247 -0.1131 0.0000 -0.0514 -0.7096 0.0000 + 0.1251 0.6804 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.996822 0.633149 0.209981 0.049493 -0.012027 0.000000 + Frequencies (cm^-1)= 3823.256733 3047.036714 1754.747090 851.915333 -419.950324 0.000019 + Eigenvectors= + 1 0.239857 0.097370 0.125096 0.061810 0.000000 -0.268388 + 2 0.000068 0.206449 -0.271120 0.194810 0.000000 -0.001692 + 3 0.000000 0.000000 0.000000 0.000000 0.156815 0.013074 + 4 -0.962654 0.106530 0.058222 -0.006081 0.000000 -0.014233 + 5 0.088909 0.096213 0.682025 -0.033492 0.000000 0.386512 + 6 0.000000 0.000000 0.000000 0.000000 -0.123104 -0.013372 + 7 0.005996 -0.478761 -0.561963 -0.075630 0.000000 0.301514 + 8 -0.088455 -0.830771 0.352706 0.196782 0.000000 -0.153629 + 9 0.000000 0.000000 0.000000 0.000000 -0.895886 -0.009029 + 10 0.001067 -0.015668 0.005409 -0.166168 0.000000 0.781924 + 11 -0.000342 -0.087486 0.045419 -0.940752 0.000000 -0.226142 + 12 0.000000 0.000000 0.000000 0.000000 0.397042 -0.029684 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 -0.000085 -0.000579 -0.007205 0.000844 + Frequencies (cm^-1)= 0.000007 -0.000005 -35.306684 -92.180539 -325.043391 111.246948 + Eigenvectors= + 1 0.008661 0.004433 0.000000 0.580322 0.017748 0.710142 + 2 0.000055 0.000028 0.000000 -0.709946 0.072732 0.580177 + 3 0.351003 0.105805 0.916973 0.000000 0.000000 0.000000 + 4 0.000459 0.000235 0.000000 0.145368 -0.073077 0.178458 + 5 -0.012472 -0.006384 0.000000 -0.179914 -0.559502 0.146826 + 6 -0.734764 0.625908 0.230279 0.000000 0.000000 0.000000 + 7 -0.009730 -0.004980 0.000000 0.143966 -0.552510 0.179459 + 8 0.004958 0.002538 0.000000 -0.177585 0.250202 0.145257 + 9 -0.091241 -0.368410 0.230772 0.000000 0.000000 0.000000 + 10 -0.025232 -0.012915 0.000000 0.147302 0.553969 0.176984 + 11 0.007297 0.003735 0.000000 -0.178159 0.035524 0.145116 + 12 -0.572323 -0.679004 0.229947 0.000000 0.000000 0.000000 + + 0.26000 2.88667E-02 x= -0.0057 0.9436 0.0000 1.3591 0.0512 0.0000 -0.5398 -1.0533 0.0000 + -0.7966 -2.7569 0.0000 + 4.50917E-02 dx= -0.0329 0.0191 0.0000 0.0233 -0.1184 0.0000 -0.0237 -0.6736 0.0000 + 0.1316 0.7158 0.0000 + 0.27000 2.84277E-02 x= -0.0054 0.9434 0.0000 1.3589 0.0524 0.0000 -0.5396 -1.0466 0.0000 + -0.7979 -2.7640 0.0000 + 4.27671E-02 dx= -0.0416 0.0008 0.0000 0.0215 -0.1231 0.0000 0.0061 -0.6316 0.0000 + 0.1380 0.7514 0.0000 + 0.28000 2.80111E-02 x= -0.0050 0.9434 0.0000 1.3587 0.0536 0.0000 -0.5396 -1.0403 0.0000 + -0.7993 -2.7716 0.0000 + 4.06346E-02 dx= -0.0503 -0.0187 0.0000 0.0194 -0.1266 0.0000 0.0369 -0.5844 0.0000 + 0.1442 0.7855 0.0000 + 0.29000 2.76146E-02 x= -0.0045 0.9436 0.0000 1.3585 0.0549 0.0000 -0.5400 -1.0344 0.0000 + -0.8007 -2.7794 0.0000 + 3.87459E-02 dx= -0.0588 -0.0388 0.0000 0.0168 -0.1287 0.0000 0.0676 -0.5334 0.0000 + 0.1497 0.8165 0.0000 + 0.30000 2.72356E-02 x= -0.0039 0.9440 0.0000 1.3583 0.0562 0.0000 -0.5407 -1.0291 0.0000 + -0.8022 -2.7876 0.0000 + 3.71223E-02 dx= -0.0665 -0.0586 0.0000 0.0141 -0.1290 0.0000 0.0966 -0.4808 0.0000 + 0.1543 0.8432 0.0000 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.010998 0.815880 0.212764 0.054673 -0.022049 0.000067 + Frequencies (cm^-1)= 3850.346053 3458.898562 1766.337357 895.386577 -568.613184 31.331532 + Eigenvectors= + 1 -0.245815 -0.068516 -0.134517 -0.062707 0.000000 -0.000002 + 2 -0.019627 -0.206571 0.255195 -0.214386 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.162517 0.916997 + 4 0.950900 -0.185567 -0.055910 0.002755 0.000000 0.000000 + 5 -0.086475 -0.055313 -0.691514 0.042989 0.000000 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 -0.130471 0.230262 + 7 0.029269 0.451750 0.578971 0.070896 0.000000 0.000000 + 8 0.163221 0.842467 -0.316221 -0.133587 0.000000 0.000000 + 9 0.000000 0.000000 0.000000 0.000000 -0.899327 0.230626 + 10 -0.000715 0.006598 0.012701 0.177580 0.000000 0.000000 + 11 0.001408 0.035593 -0.009931 0.945434 0.000000 0.000000 + 12 0.000000 0.000000 0.000000 0.000000 0.384418 0.230018 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000000 0.000000 0.000000 -0.000671 -0.011732 0.000489 + Frequencies (cm^-1)= 0.000017 -0.000006 -0.000008 -99.208222 -414.771375 84.710260 + Eigenvectors= + 1 -0.257041 0.067998 -0.023714 -0.540043 0.024462 0.741183 + 2 -0.001053 0.000279 -0.000097 0.741078 0.073148 0.539731 + 3 -0.048120 -0.057581 0.356475 -0.000001 0.000000 0.000001 + 4 -0.015292 0.004045 -0.001411 -0.135280 -0.070333 0.186334 + 5 0.369877 -0.097848 0.034124 0.187793 -0.554630 0.137818 + 6 0.259699 0.856328 -0.359466 0.000000 0.000000 0.000000 + 7 0.280231 -0.074133 0.025854 -0.133556 -0.562783 0.188617 + 8 -0.147229 0.038948 -0.013583 0.185153 0.264645 0.134425 + 9 -0.052848 -0.282058 -0.235953 0.000000 0.000000 0.000000 + 10 0.759063 -0.200805 0.070030 -0.137317 0.542469 0.183652 + 11 -0.218453 0.057790 -0.020154 0.186051 0.021337 0.135094 + 12 -0.015149 -0.344879 -0.824708 0.000000 0.000000 0.000000 + + + + Sort data in file 30 so points along MEP have the reaction coordinate in ascending order. + Also calculate the values of the reaction coordinate at the reactant and product geometries + and shift energies so reactant v is zero. + + Summary of sorted data (all units are atomic) + R = reactants, P = products, * = saddle point or starting geometry + + s V x (mass weighted) + R -188.43979 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000 + -44.2392-120.6423 0.0000 + P 136.12430 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000 + -46.4977-126.8139 0.0000 + * 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + + -0.30000 2.64966E-02 0.0198 1.0340 0.0000 1.3762 0.0306 0.0000 -0.6844 -1.5408 0.0000 + -0.7708 -2.6089 0.0000 + -0.25000 2.90410E-02 0.0150 1.0200 0.0000 1.3747 0.0309 0.0000 -0.6655 -1.4995 0.0000 + -0.7690 -2.5950 0.0000 + -0.20000 3.19278E-02 0.0109 1.0080 0.0000 1.3730 0.0312 0.0000 -0.6480 -1.4545 0.0000 + -0.7686 -2.5926 0.0000 + -0.15000 3.50417E-02 0.0076 0.9980 0.0000 1.3714 0.0318 0.0000 -0.6323 -1.4088 0.0000 + -0.7694 -2.5988 0.0000 + -0.10000 3.79293E-02 0.0048 0.9892 0.0000 1.3698 0.0325 0.0000 -0.6178 -1.3633 0.0000 + -0.7710 -2.6100 0.0000 + -0.05000 3.99991E-02 0.0023 0.9812 0.0000 1.3682 0.0335 0.0000 -0.6040 -1.3182 0.0000 + -0.7732 -2.6242 0.0000 + 0.05000 3.99964E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000 + -0.7787 -2.6574 0.0000 + 0.10000 3.79177E-02 -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5662 -1.1851 0.0000 + -0.7819 -2.6761 0.0000 + 0.15000 3.50390E-02 -0.0053 0.9531 0.0000 1.3622 0.0416 0.0000 -0.5553 -1.1417 0.0000 + -0.7856 -2.6968 0.0000 + 0.20000 3.19984E-02 -0.0062 0.9476 0.0000 1.3607 0.0452 0.0000 -0.5461 -1.0995 0.0000 + -0.7900 -2.7207 0.0000 + 0.25000 2.93297E-02 -0.0060 0.9439 0.0000 1.3594 0.0501 0.0000 -0.5403 -1.0604 0.0000 + -0.7954 -2.7501 0.0000 + 0.30000 2.72356E-02 -0.0039 0.9440 0.0000 1.3583 0.0562 0.0000 -0.5407 -1.0291 0.0000 + -0.8022 -2.7876 0.0000 + + + Summary of MEP data + R = reactants, P = products, * = saddle point or starting geometry + + Cartesian coordinates, x + + s (au) V (kcal/mol) x (Angstroms) + R -188.43979 0.00000E+00 + P 136.12430 6.92130E+00 + * 0.00000 2.55744E+01 0.0000 0.1729 0.0000 0.9670 0.0247 0.0000 -0.4181 -0.9012 0.0000 + -0.5489 -1.8682 0.0000 + -0.30000 1.66268E+01 0.0035 0.1837 0.0000 0.9738 0.0217 0.0000 -0.4843 -1.0903 0.0000 + -0.5454 -1.8461 0.0000 + -0.25000 1.82235E+01 0.0027 0.1812 0.0000 0.9727 0.0218 0.0000 -0.4709 -1.0610 0.0000 + -0.5441 -1.8362 0.0000 + -0.20000 2.00350E+01 0.0019 0.1791 0.0000 0.9716 0.0221 0.0000 -0.4586 -1.0292 0.0000 + -0.5438 -1.8345 0.0000 + -0.15000 2.19890E+01 0.0014 0.1773 0.0000 0.9704 0.0225 0.0000 -0.4474 -0.9969 0.0000 + -0.5444 -1.8389 0.0000 + -0.10000 2.38010E+01 0.0008 0.1757 0.0000 0.9693 0.0230 0.0000 -0.4371 -0.9647 0.0000 + -0.5456 -1.8469 0.0000 + -0.05000 2.50998E+01 0.0004 0.1743 0.0000 0.9681 0.0237 0.0000 -0.4274 -0.9328 0.0000 + -0.5471 -1.8569 0.0000 + 0.05000 2.50981E+01 -0.0004 0.1717 0.0000 0.9660 0.0259 0.0000 -0.4091 -0.8697 0.0000 + -0.5510 -1.8804 0.0000 + 0.10000 2.37937E+01 -0.0007 0.1704 0.0000 0.9649 0.0274 0.0000 -0.4007 -0.8386 0.0000 + -0.5533 -1.8936 0.0000 + 0.15000 2.19873E+01 -0.0009 0.1693 0.0000 0.9639 0.0294 0.0000 -0.3929 -0.8079 0.0000 + -0.5559 -1.9083 0.0000 + 0.20000 2.00793E+01 -0.0011 0.1683 0.0000 0.9629 0.0320 0.0000 -0.3864 -0.7780 0.0000 + -0.5590 -1.9252 0.0000 + 0.25000 1.84046E+01 -0.0011 0.1677 0.0000 0.9619 0.0354 0.0000 -0.3823 -0.7504 0.0000 + -0.5628 -1.9460 0.0000 + 0.30000 1.70906E+01 -0.0007 0.1677 0.0000 0.9612 0.0397 0.0000 -0.3826 -0.7282 0.0000 + -0.5677 -1.9725 0.0000 + + + Frequencies + + s (au) frequencies (cm^-1) + R -188.43979 3608.51 4657.17 + P 136.12430 3945.71 3812.58 1799.44 + * 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04 + + -0.30000 3830.53 3663.74 907.51 492.15 -300.88 + -0.25000 3677.71 3243.11 1002.99 644.95 411.04 + -0.20000 3688.74 2560.93 1125.34 759.06 685.19 + -0.15000 3701.04 2079.79 1236.21 818.59 815.66 + -0.10000 3713.64 1799.56 1325.59 852.67 818.87 + -0.05000 3726.39 1660.58 1389.96 817.08 769.27 + 0.05000 3752.62 1722.97 1384.74 637.71 558.83 + 0.10000 3766.97 1810.25 1399.95 524.13 427.30 + 0.15000 3782.78 1916.77 1465.81 377.85 273.87 + 0.20000 3800.96 2120.04 1576.37 121.38 -137.53 + 0.25000 3822.64 2611.40 1666.32 -324.92 -419.95 + 0.30000 3848.96 3304.23 1705.21 -414.45 -568.61 + drdy_NWChem has finished correctly, bye ! + + Task times cpu: 143.3s wall: 162.7s diff --git a/examples/dirdyvtst/oh3/oh3tr1.nw b/examples/dirdyvtst/oh3/oh3tr1.nw new file mode 100644 index 0000000000..ffa9ef50c6 --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr1.nw @@ -0,0 +1,82 @@ +title "OH + H2 -> OH2 + H: Euler integration" + +start oh3 + +basis noprint + H library 3-21G + O library 3-21G +end + +scf + uhf + doublet + thresh 1.0e-6 +end + +dirdyvtst noautosym + theory scf +*GENERAL + TITLE + OH + H2 -> OH2 + H: Euler integration + + ATOMS + 1 O + 2 H + 3 H + 4 H + END + +*REACT1 + + GEOM + 1 0.00000000E+00 0.00000000E+00 3.49927953E+01 + 2 0.00000000E+00 0.00000000E+00 3.31299679E+01 + END + + SPECIES LINRP + +*REACT2 + + GEOM + 3 0.00000000E+00 0.00000000E+00 -1.55841858E+02 + 4 0.00000000E+00 0.00000000E+00 -1.57230472E+02 + END + + SPECIES LINRP + +*PROD1 + GEOM + 1 -1.84864199E-02 1.74609895E+01 0.0 + 2 -1.76443848E+00 1.79981786E+01 0.0 + 3 0.00000000E+00 1.56343590E+01 0.0 + END + + SPECIES NONLINRP + +*PROD2 + GEOM + 4 1.91232984E+00 -1.73320453E+02 0.0 + END + + SPECIES ATOMIC + +*START + GEOM + 1 0.00000000E+00 5.60652774E-01 0.0 + 2 1.82745787E+00 2.80471026E-01 0.0 + 3 -7.90114349E-01 -1.46910012E+00 0.0 + 4 -1.03734352E+00 -3.29659309E+00 0.0 + END + +*PATH + + SSTEP 0.01 + SSAVE 0.05 + SLP 0.30 + SLM -0.30 + SCALEMASS 1.8020614 + PRINTFREQ on + +end + +task dirdyvtst diff --git a/examples/dirdyvtst/oh3/oh3tr2.file30 b/examples/dirdyvtst/oh3/oh3tr2.file30 new file mode 100644 index 0000000000..42923411c4 --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr2.file30 @@ -0,0 +1,1018 @@ + OH + H2 -> OH2 + H: Euler integration + 2 3 1 -2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + iop = 1, s,v= + -1.8845523323E+02 0.0000000000E+00 -7.6093188140E+01 + 1 + f matrix (packed)= + 6.2393197611E-03 + 1.7007914488E-02 4.6400028306E-02 + -2.1084768948E-12 -2.4876801005E-11 -2.7406952886E-07 + -2.4856248396E-02 -6.7781264726E-02 -1.6632222666E-11 9.9022506927E-02 + -6.7731247313E-02 -1.8484877736E-01 2.0976992574E-10 2.6992787586E-01 + 7.3640193183E-01 + 3.3087536197E-11 -1.2756640461E-11 1.1296735459E-06 -3.4067751655E-11 + -3.9084336945E-10 -4.5004076686E-06 + iop = 2, s,v= + -1.8845523323E+02 0.0000000000E+00 + 2 + f matrix (packed)= + 8.7656842667E-02 + 2.3904509576E-01 6.5188713551E-01 + 7.4443335824E-14 2.9777343970E-13 9.7058564920E-08 + -8.7656842676E-02 -2.3904459000E-01 4.2594750812E-20 8.7656842685E-02 + -2.3904560150E-01 -6.5188713551E-01 -1.5619294625E-20 2.3904509574E-01 + 6.5188713549E-01 + 3.9703124215E-13 7.9406248429E-13 -9.7073822999E-08 -2.2333009423E-13 + -4.9628904516E-13 9.7088806857E-08 + iop = 3, s,v= + 1.3613602423E+02 1.1029792380E-02 + 1 2 3 + f matrix (packed)= + 7.0874118402E-02 + 1.4558146549E-02 5.8788345812E-02 + 7.5320055162E-14 -9.9748304351E-14 1.4212248819E-06 + -2.3324774353E-01 -8.4330249874E-03 -1.0051235199E-15 9.6820905143E-01 + 2.6832440249E-02 -2.5027310448E-02 2.5564569382E-15 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+ 6.9539802802E-02 1.0281579064E-07 -5.6636841778E-01 -9.8962792795E-01 + 1.4700731254E-07 -8.2669027884E-01 -2.9239479976E+00 -1.4212467192E-08 + dx= + -2.1764023007E-03 -4.9330103507E-03 2.2510713973E-08 -1.2429547068E-04 + -8.0819680568E-04 -5.2563040144E-08 4.4994002749E-03 -4.0923942292E-03 + -4.4485914401E-08 4.2952628421E-03 2.4552754300E-02 7.3706050643E-09 + 1 2 3 4 5 + f matrix (packed)= + 7.2367974902E-02 + 1.3859883325E-02 5.6755684423E-02 + 7.2628316338E-09 -1.1851479602E-08 -7.4718883972E-04 + -2.2944379727E-01 8.5405676768E-03 -4.9910733653E-08 9.6061485425E-01 + 4.3687123265E-02 -2.7333498434E-02 1.9087270721E-08 -6.6249552685E-02 + 1.0681798388E-01 + -2.2325316742E-08 9.7169722263E-09 -1.7462712052E-04 1.4238523196E-07 + -4.6411763863E-08 1.5056401943E-04 + -5.9232250471E-02 -6.1799007130E-02 1.5781506230E-09 -4.6442149480E-02 + -1.0810865076E-01 3.8975933514E-08 2.7524837234E-01 + -9.5713670638E-02 -1.8894577022E-01 3.7433457371E-08 3.4921933286E-02 + 1.2787130386E-03 1.2502001402E-08 3.4821016895E-01 7.5444051245E-01 + 8.5814319030E-09 3.1003420061E-08 2.5959114969E-03 -2.3677355156E-08 + -2.2507998891E-08 5.0350528282E-04 -2.8518441249E-08 -1.3085479645E-07 + -1.9823177735E-02 + 3.8901731934E-04 -1.9084979126E-03 1.1520847192E-09 -9.5167782077E-05 + 3.2023259526E-04 -3.2496782799E-09 7.1639072708E-03 -1.8141202772E-03 + -4.3549191268E-09 -8.6185095647E-03 + -3.1617270882E-03 -9.8268047296E-03 3.6070092200E-09 -2.5922032221E-03 + 7.6648043218E-04 -1.5018597027E-10 6.0911470571E-03 -2.9932297467E-03 + -2.9811062982E-08 9.0968719220E-03 4.1374846954E-02 + -5.4793757233E-10 -2.7032118428E-09 5.5638337768E-04 -1.2196799759E-09 + 3.0918807983E-10 5.6577872182E-05 9.5763935605E-10 -2.3933043277E-09 + 8.9762459943E-03 2.7361196786E-09 1.4227814806E-08 -1.1249348098E-02 + s,v= + 5.0000000000E-01 2.1375440296E-02 + x= + 1.2778874020E-02 9.7460643905E-01 -9.0024466549E-08 1.3584554066E+00 + 7.0405963730E-02 1.7536448146E-07 -5.7451504692E-01 -9.8219447620E-01 + 2.1094138325E-07 -8.3484893291E-01 -2.9708558564E+00 -2.7665726397E-08 + dx= + -1.8527740763E-03 -4.8089977642E-03 9.9843263852E-09 -7.5427370347E-05 + 4.1177764603E-05 -2.6042267810E-08 3.5878552088E-03 -3.3147769147E-03 + -1.9274498252E-08 3.8686672845E-03 2.2431720152E-02 5.5411324710E-09 + 1 2 3 4 5 + f matrix (packed)= + 7.2975525302E-02 + 1.4199871274E-02 5.6932747989E-02 + 6.5080866538E-09 -1.3578215162E-08 -7.9574033499E-04 + -2.3004541089E-01 8.8891447625E-03 -3.0788277189E-08 9.6263340518E-01 + 4.4061031561E-02 -2.7512665544E-02 1.8024508818E-08 -6.8281366590E-02 + 1.0671590702E-01 + -3.6487380202E-08 1.1653390384E-08 5.6715261946E-05 1.3380806060E-07 + -4.7020379425E-08 -9.5449116286E-05 + -6.1053443971E-02 -6.3812089372E-02 -1.8362261336E-09 -4.6090775025E-02 + -1.0754118810E-01 3.5139077832E-08 2.8310684866E-01 + -9.7936917049E-02 -1.9096800528E-01 3.6490228907E-08 3.5257530309E-02 + 2.3384490994E-03 1.8937139151E-09 3.5713561507E-01 7.6434388953E-01 + 1.4779664248E-08 4.3309790979E-08 2.6252490510E-03 -2.7048150402E-08 + -2.0109433899E-08 -1.8389216610E-04 -2.9230286689E-08 -1.4810246515E-07 + -1.8296600589E-02 + 3.9140567537E-04 -1.6029365443E-03 1.0359349176E-09 -6.8450485750E-05 + 2.9279257432E-04 -2.7272188971E-09 6.2020454250E-03 -2.2415487586E-03 + -3.9599327808E-09 -7.6928797736E-03 + -2.6843517617E-03 -8.3338447433E-03 2.6985623968E-09 -2.2438065958E-03 + 5.4198956428E-04 -2.1604884963E-10 4.6040898704E-03 -5.9250217672E-03 + -2.2479256414E-08 8.3341019441E-03 3.8583464776E-02 + -4.3880849962E-10 -2.1638451382E-09 4.8958279459E-04 -3.4382905571E-10 + 4.4130022564E-10 7.0058646777E-05 7.0274529860E-11 -1.3530824732E-09 + 8.0188193340E-03 2.2927462289E-09 1.0744195419E-08 -1.0039281553E-02 + option for fitting potential in reactant valley, ifitvr,s,v= + 0 -1.88455E+02 0.00000E+00 + option for fitting potential in product valley, ifitvp,s,v= + 0 1.36136E+02 1.10298E-02 diff --git a/examples/dirdyvtst/oh3/oh3tr2.log b/examples/dirdyvtst/oh3/oh3tr2.log new file mode 100644 index 0000000000..ecafe1290e --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr2.log @@ -0,0 +1,827 @@ + argument 1 = ./oh3tr2.nw + + + + + Northwest Computational Chemistry Package (NWChem) 4.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = pitb + program = /usr/users/windus/nwchem/bin/DECOSF/nwchem + date = Tue May 1 15:12:32 2001 + + compiled = Tue May 1 13:19:17 PDT 2001 + source = /usr/users/windus/nwchem + nwchem branch = Development + input = ./oh3tr2.nw + prefix = oh3. + data base = ./oh3.db + status = restart + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 47382524 doubles = 361.5 Mbytes + stack = 15794169 doubles = 120.5 Mbytes + global = 63176714 doubles = 482.0 Mbytes (within heap+stack) + total = 63176693 doubles = 482.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + Previous task information + ------------------------- + + Theory = scf + Operation = + Status = ok + Qmmm = F + Ignore = F + + + Geometries in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 geometry 4 Tue May 1 15:12:23 2001 + 2 reference 4 Tue May 1 15:12:23 2001 + + The geometry named "geometry" is the default for restart + + + + Basis sets in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 ao basis 2 Tue May 1 15:09:49 2001 + + The basis set named "ao basis" is the default AO basis for restart + + + + + NWChem Input Module + ------------------- + + + OH + H2 -> OH2 + H: Euler integration, restart + ---------------------------------------------- + + + + DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code + + This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients + hessians at the reactant, product, and saddle point geometries, and along the minimum energy path. + Cartesian geometries for the reactants, products, and saddle points need to be input to this code; + optimization for these geometries is not performed in the code. Points along the minimum energy path + are calculated here. + + Options, lgs= + 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + + Note that only lgs 1,2,6,8,27,31,38,39 are used. + + lgs( 1)= 1, saddle point; MEP started along unbound eigenvector + lgs( 2)= 0, frequencies and eigenvectors at save points along MEP are not printed + lgs( 6)= 1, 2, reactants, 2, products + lgs( 8)= 1, restart + lgs(27)= 0, use original direction of unbound eigenvector at saddle point + lgs(31)= 1, MEP calculation uses euler integrator + lgs(38)= 0, No electronic structure files saved + lgs(39)= 0, No single point calculation performed + + + Title: + OH + H2 -> OH2 + H: Euler integration, restart + + + Number of atoms = 4 + + + Masses + amu a.u. kg + Mass of atom 1 15.994910 29156.241512 2.655539E-26 + Mass of atom 2 1.007825 1837.108749 1.673231E-27 + Mass of atom 3 1.007825 1837.108749 1.673231E-27 + Mass of atom 4 1.007825 1837.108749 1.673231E-27 + Forward reduced mass 1.802061 3284.878589 2.991854E-27 + + + Reactants + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.00000 34.99280 + 2 0.00000 0.00000 33.12997 + 3 0.00000 0.00000 -155.84186 + 4 0.00000 0.00000 -157.23047 + + Species 1 consists of atom(s): 1 2 + icode= 3 + + Species 2 consists of atom(s): 3 4 + icode= 3 + + + Products + + Input geometry (cartesian coordinates in au) + atom x y z + 1 -0.01849 17.46099 0.00000 + 2 -1.76444 17.99818 0.00000 + 3 0.00000 15.63436 0.00000 + 4 1.91233 -173.32045 0.00000 + + Species 3 consists of atom(s): 1 2 3 + icode= 4 + + Species 4 consists of atom(s): 4 + icode= 1 + + + Saddle point or starting geometry on MEP + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.56065 0.00000 + 2 1.82746 0.28047 0.00000 + 3 -0.79011 -1.46910 0.00000 + 4 -1.03734 -3.29659 0.00000 + icode= 4 + + Mass scaled coordinates, rotated so principle axes are aligned + + Reactants + atom x y z + 1 20.92187 57.05491 0.00000 + 2 4.77211 13.01377 0.00000 + 3 -43.88165 -119.66729 0.00000 + 4 -44.23917 -120.64226 0.00000 + + Products + atom x y z + 1 10.16588 28.56869 0.00000 + 2 3.91667 7.11340 0.00000 + 3 2.08218 5.88837 0.00000 + 4 -46.49775 -126.81391 0.00000 + + Saddle point or starting geometry on MEP + atom x y z + 1 0.00000 0.97365 0.00000 + 2 1.36664 0.03487 0.00000 + 3 -0.59088 -1.27352 0.00000 + 4 -0.77577 -2.64019 0.00000 + + + Parameters for MEP calculation + + Step size, dels= 0.010000 + Interval for saving Hessian data, delsv = 0.050000 + Interval for computing Hessian data, delhss = 0.050000 + Path also stopped if s .gt. 0.500000 or s .lt. -0.800000 + + + Sort data in file 30 so points along MEP have the reaction coordinate in ascending order. + Also calculate the values of the reaction coordinate at the reactant and product geometries + and shift energies so reactant v is zero. + + Summary of sorted data (all units are atomic) + R = reactants, P = products, * = saddle point or starting geometry + + s V x (mass weighted) + R -188.43979 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000 + -44.2392-120.6423 0.0000 + P 136.12430 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000 + -46.4977-126.8139 0.0000 + * 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + + -0.30000 2.64966E-02 0.0198 1.0340 0.0000 1.3762 0.0306 0.0000 -0.6844 -1.5408 0.0000 + -0.7708 -2.6089 0.0000 + -0.25000 2.90410E-02 0.0150 1.0200 0.0000 1.3747 0.0309 0.0000 -0.6655 -1.4995 0.0000 + -0.7690 -2.5950 0.0000 + -0.20000 3.19278E-02 0.0109 1.0080 0.0000 1.3730 0.0312 0.0000 -0.6480 -1.4545 0.0000 + -0.7686 -2.5926 0.0000 + -0.15000 3.50417E-02 0.0076 0.9980 0.0000 1.3714 0.0318 0.0000 -0.6323 -1.4088 0.0000 + -0.7694 -2.5988 0.0000 + -0.10000 3.79293E-02 0.0048 0.9892 0.0000 1.3698 0.0325 0.0000 -0.6178 -1.3633 0.0000 + -0.7710 -2.6100 0.0000 + -0.05000 3.99991E-02 0.0023 0.9812 0.0000 1.3682 0.0335 0.0000 -0.6040 -1.3182 0.0000 + -0.7732 -2.6242 0.0000 + 0.05000 3.99964E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000 + -0.7787 -2.6574 0.0000 + 0.10000 3.79177E-02 -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5662 -1.1851 0.0000 + -0.7819 -2.6761 0.0000 + 0.15000 3.50390E-02 -0.0053 0.9531 0.0000 1.3622 0.0416 0.0000 -0.5553 -1.1417 0.0000 + -0.7856 -2.6968 0.0000 + 0.20000 3.19984E-02 -0.0062 0.9476 0.0000 1.3607 0.0452 0.0000 -0.5461 -1.0995 0.0000 + -0.7900 -2.7207 0.0000 + 0.25000 2.93297E-02 -0.0060 0.9439 0.0000 1.3594 0.0501 0.0000 -0.5403 -1.0604 0.0000 + -0.7954 -2.7501 0.0000 + 0.30000 2.72356E-02 -0.0039 0.9440 0.0000 1.3583 0.0562 0.0000 -0.5407 -1.0291 0.0000 + -0.8022 -2.7876 0.0000 + + + ********** Calculate points along reaction path + + dels= 1.00000E-02 + delsv= 5.00000E-02 + delhss= 5.00000E-02 + dir= 1.00000E+00 + slm= -8.00000E-01 + slp= 5.00000E-01 + + Path followed using Euler integrator + + Take step from restart geometry in reactant direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + -0.30000 2.64966E-02 x= 0.0198 1.0340 0.0000 1.3762 0.0306 0.0000 -0.6844 -1.5408 0.0000 + -0.7708 -2.6089 0.0000 + 4.82085E-02 dx= -0.1029 -0.2944 0.0000 -0.0288 0.0035 0.0000 0.3887 0.7642 0.0000 + 0.0499 0.4053 0.0000 + -0.31000 2.60187E-02 x= 0.0209 1.0369 0.0000 1.3765 0.0306 0.0000 -0.6883 -1.5484 0.0000 + -0.7713 -2.6129 0.0000 + 4.73796E-02 dx= -0.1042 -0.2974 0.0000 -0.0279 0.0030 0.0000 0.3899 0.7439 0.0000 + 0.0532 0.4378 0.0000 + -0.32000 2.55488E-02 x= 0.0219 1.0399 0.0000 1.3768 0.0305 0.0000 -0.6922 -1.5559 0.0000 + -0.7718 -2.6173 0.0000 + 4.66311E-02 dx= -0.1053 -0.2995 0.0000 -0.0269 0.0025 0.0000 0.3906 0.7253 0.0000 + 0.0559 0.4655 0.0000 + -0.33000 2.50860E-02 x= 0.0229 1.0429 0.0000 1.3771 0.0305 0.0000 -0.6961 -1.5631 0.0000 + -0.7724 -2.6220 0.0000 + 4.59423E-02 dx= -0.1062 -0.3011 0.0000 -0.0260 0.0020 0.0000 0.3909 0.7087 0.0000 + 0.0582 0.4888 0.0000 + -0.34000 2.46299E-02 x= 0.0240 1.0459 0.0000 1.3773 0.0305 0.0000 -0.7000 -1.5702 0.0000 + -0.7730 -2.6269 0.0000 + 4.52961E-02 dx= -0.1069 -0.3022 0.0000 -0.0251 0.0015 0.0000 0.3910 0.6943 0.0000 + 0.0599 0.5081 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.35000 2.41800E-02 x= 0.0251 1.0489 0.0000 1.3776 0.0305 0.0000 -0.7039 -1.5772 0.0000 + -0.7736 -2.6319 0.0000 + 4.46789E-02 dx= -0.1074 -0.3029 0.0000 -0.0242 0.0010 0.0000 0.3909 0.6820 0.0000 + 0.0614 0.5238 0.0000 + -0.36000 2.37362E-02 x= 0.0262 1.0519 0.0000 1.3778 0.0305 0.0000 -0.7078 -1.5840 0.0000 + -0.7742 -2.6372 0.0000 + 4.40809E-02 dx= -0.1079 -0.3034 0.0000 -0.0235 0.0006 0.0000 0.3908 0.6717 0.0000 + 0.0625 0.5366 0.0000 + -0.37000 2.32984E-02 x= 0.0272 1.0550 0.0000 1.3781 0.0305 0.0000 -0.7118 -1.5907 0.0000 + -0.7748 -2.6426 0.0000 + 4.34954E-02 dx= -0.1083 -0.3038 0.0000 -0.0228 0.0001 0.0000 0.3907 0.6631 0.0000 + 0.0634 0.5469 0.0000 + -0.38000 2.28663E-02 x= 0.0283 1.0580 0.0000 1.3783 0.0305 0.0000 -0.7157 -1.5973 0.0000 + -0.7754 -2.6480 0.0000 + 4.29182E-02 dx= -0.1086 -0.3039 0.0000 -0.0222 -0.0004 0.0000 0.3906 0.6561 0.0000 + 0.0641 0.5552 0.0000 + -0.39000 2.24400E-02 x= 0.0294 1.0610 0.0000 1.3785 0.0305 0.0000 -0.7196 -1.6039 0.0000 + -0.7761 -2.6536 0.0000 + 4.23464E-02 dx= -0.1088 -0.3041 0.0000 -0.0216 -0.0008 0.0000 0.3905 0.6503 0.0000 + 0.0647 0.5618 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.40000 2.20194E-02 x= 0.0305 1.0641 0.0000 1.3787 0.0305 0.0000 -0.7235 -1.6104 0.0000 + -0.7767 -2.6592 0.0000 + 4.17784E-02 dx= -0.1090 -0.3041 0.0000 -0.0212 -0.0013 0.0000 0.3905 0.6456 0.0000 + 0.0651 0.5671 0.0000 + -0.41000 2.16044E-02 x= 0.0316 1.0671 0.0000 1.3789 0.0305 0.0000 -0.7274 -1.6169 0.0000 + -0.7774 -2.6649 0.0000 + 4.12136E-02 dx= -0.1092 -0.3041 0.0000 -0.0207 -0.0018 0.0000 0.3904 0.6418 0.0000 + 0.0655 0.5714 0.0000 + -0.42000 2.11951E-02 x= 0.0327 1.0702 0.0000 1.3791 0.0305 0.0000 -0.7313 -1.6233 0.0000 + -0.7780 -2.6706 0.0000 + 4.06516E-02 dx= -0.1094 -0.3041 0.0000 -0.0203 -0.0022 0.0000 0.3904 0.6387 0.0000 + 0.0658 0.5749 0.0000 + -0.43000 2.07914E-02 x= 0.0338 1.0732 0.0000 1.3793 0.0305 0.0000 -0.7352 -1.6297 0.0000 + -0.7787 -2.6763 0.0000 + 4.00921E-02 dx= -0.1096 -0.3040 0.0000 -0.0200 -0.0027 0.0000 0.3904 0.6361 0.0000 + 0.0661 0.5777 0.0000 + -0.44000 2.03932E-02 x= 0.0349 1.0762 0.0000 1.3795 0.0306 0.0000 -0.7391 -1.6360 0.0000 + -0.7793 -2.6821 0.0000 + 3.95353E-02 dx= -0.1097 -0.3040 0.0000 -0.0197 -0.0031 0.0000 0.3904 0.6340 0.0000 + 0.0664 0.5800 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.45000 2.00007E-02 x= 0.0360 1.0793 0.0000 1.3797 0.0306 0.0000 -0.7430 -1.6424 0.0000 + -0.7800 -2.6879 0.0000 + 3.89813E-02 dx= -0.1098 -0.3039 0.0000 -0.0195 -0.0036 0.0000 0.3904 0.6322 0.0000 + 0.0666 0.5819 0.0000 + -0.46000 1.96136E-02 x= 0.0371 1.0823 0.0000 1.3799 0.0306 0.0000 -0.7469 -1.6487 0.0000 + -0.7807 -2.6937 0.0000 + 3.84303E-02 dx= -0.1100 -0.3038 0.0000 -0.0192 -0.0040 0.0000 0.3904 0.6307 0.0000 + 0.0669 0.5835 0.0000 + -0.47000 1.92320E-02 x= 0.0382 1.0854 0.0000 1.3801 0.0307 0.0000 -0.7508 -1.6550 0.0000 + -0.7813 -2.6996 0.0000 + 3.78825E-02 dx= -0.1101 -0.3037 0.0000 -0.0190 -0.0045 0.0000 0.3904 0.6295 0.0000 + 0.0671 0.5849 0.0000 + -0.48000 1.88559E-02 x= 0.0393 1.0884 0.0000 1.3803 0.0307 0.0000 -0.7547 -1.6613 0.0000 + -0.7820 -2.7054 0.0000 + 3.73381E-02 dx= -0.1102 -0.3036 0.0000 -0.0189 -0.0049 0.0000 0.3904 0.6284 0.0000 + 0.0673 0.5860 0.0000 + -0.49000 1.84853E-02 x= 0.0404 1.0914 0.0000 1.3805 0.0308 0.0000 -0.7586 -1.6676 0.0000 + -0.7827 -2.7113 0.0000 + 3.67972E-02 dx= -0.1103 -0.3035 0.0000 -0.0187 -0.0054 0.0000 0.3904 0.6275 0.0000 + 0.0676 0.5870 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.50000 1.81200E-02 x= 0.0415 1.0945 0.0000 1.3807 0.0308 0.0000 -0.7625 -1.6738 0.0000 + -0.7834 -2.7171 0.0000 + 3.62601E-02 dx= -0.1104 -0.3034 0.0000 -0.0186 -0.0058 0.0000 0.3904 0.6267 0.0000 + 0.0678 0.5879 0.0000 + -0.51000 1.77601E-02 x= 0.0426 1.0975 0.0000 1.3809 0.0309 0.0000 -0.7664 -1.6801 0.0000 + -0.7840 -2.7230 0.0000 + 3.57269E-02 dx= -0.1104 -0.3033 0.0000 -0.0184 -0.0063 0.0000 0.3904 0.6260 0.0000 + 0.0680 0.5886 0.0000 + -0.52000 1.74054E-02 x= 0.0437 1.1005 0.0000 1.3811 0.0309 0.0000 -0.7703 -1.6864 0.0000 + -0.7847 -2.7289 0.0000 + 3.51979E-02 dx= -0.1105 -0.3032 0.0000 -0.0183 -0.0067 0.0000 0.3904 0.6254 0.0000 + 0.0682 0.5893 0.0000 + -0.53000 1.70561E-02 x= 0.0448 1.1036 0.0000 1.3813 0.0310 0.0000 -0.7742 -1.6926 0.0000 + -0.7854 -2.7348 0.0000 + 3.46730E-02 dx= -0.1106 -0.3031 0.0000 -0.0182 -0.0072 0.0000 0.3903 0.6249 0.0000 + 0.0685 0.5899 0.0000 + -0.54000 1.67120E-02 x= 0.0459 1.1066 0.0000 1.3814 0.0311 0.0000 -0.7781 -1.6989 0.0000 + -0.7861 -2.7407 0.0000 + 3.41524E-02 dx= -0.1107 -0.3030 0.0000 -0.0181 -0.0076 0.0000 0.3903 0.6244 0.0000 + 0.0687 0.5904 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.55000 1.63730E-02 x= 0.0470 1.1096 0.0000 1.3816 0.0311 0.0000 -0.7820 -1.7051 0.0000 + -0.7868 -2.7466 0.0000 + 3.36364E-02 dx= -0.1107 -0.3029 0.0000 -0.0181 -0.0081 0.0000 0.3902 0.6240 0.0000 + 0.0690 0.5909 0.0000 + -0.56000 1.60392E-02 x= 0.0481 1.1127 0.0000 1.3818 0.0312 0.0000 -0.7859 -1.7114 0.0000 + -0.7875 -2.7525 0.0000 + 3.31249E-02 dx= -0.1108 -0.3028 0.0000 -0.0180 -0.0085 0.0000 0.3901 0.6237 0.0000 + 0.0693 0.5913 0.0000 + -0.57000 1.57105E-02 x= 0.0492 1.1157 0.0000 1.3820 0.0313 0.0000 -0.7898 -1.7176 0.0000 + -0.7882 -2.7584 0.0000 + 3.26181E-02 dx= -0.1109 -0.3027 0.0000 -0.0179 -0.0090 0.0000 0.3900 0.6234 0.0000 + 0.0696 0.5917 0.0000 + -0.58000 1.53868E-02 x= 0.0503 1.1187 0.0000 1.3822 0.0314 0.0000 -0.7937 -1.7238 0.0000 + -0.7889 -2.7643 0.0000 + 3.21160E-02 dx= -0.1109 -0.3026 0.0000 -0.0179 -0.0095 0.0000 0.3899 0.6231 0.0000 + 0.0699 0.5920 0.0000 + -0.59000 1.50682E-02 x= 0.0514 1.1217 0.0000 1.3823 0.0315 0.0000 -0.7976 -1.7301 0.0000 + -0.7895 -2.7703 0.0000 + 3.16187E-02 dx= -0.1110 -0.3026 0.0000 -0.0178 -0.0099 0.0000 0.3898 0.6229 0.0000 + 0.0702 0.5923 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.60000 1.47544E-02 x= 0.0525 1.1248 0.0000 1.3825 0.0316 0.0000 -0.8015 -1.7363 0.0000 + -0.7903 -2.7762 0.0000 + 3.11263E-02 dx= -0.1110 -0.3025 0.0000 -0.0178 -0.0104 0.0000 0.3897 0.6227 0.0000 + 0.0705 0.5926 0.0000 + -0.61000 1.44456E-02 x= 0.0536 1.1278 0.0000 1.3827 0.0317 0.0000 -0.8054 -1.7425 0.0000 + -0.7910 -2.7821 0.0000 + 3.06389E-02 dx= -0.1111 -0.3024 0.0000 -0.0178 -0.0108 0.0000 0.3895 0.6226 0.0000 + 0.0708 0.5928 0.0000 + -0.62000 1.41416E-02 x= 0.0548 1.1308 0.0000 1.3829 0.0318 0.0000 -0.8093 -1.7487 0.0000 + -0.7917 -2.7880 0.0000 + 3.01564E-02 dx= -0.1111 -0.3023 0.0000 -0.0177 -0.0113 0.0000 0.3893 0.6225 0.0000 + 0.0712 0.5930 0.0000 + -0.63000 1.38425E-02 x= 0.0559 1.1338 0.0000 1.3830 0.0319 0.0000 -0.8132 -1.7550 0.0000 + -0.7924 -2.7940 0.0000 + 2.96790E-02 dx= -0.1112 -0.3022 0.0000 -0.0177 -0.0118 0.0000 0.3891 0.6224 0.0000 + 0.0715 0.5932 0.0000 + -0.64000 1.35481E-02 x= 0.0570 1.1369 0.0000 1.3832 0.0320 0.0000 -0.8171 -1.7612 0.0000 + -0.7931 -2.7999 0.0000 + 2.92066E-02 dx= -0.1112 -0.3021 0.0000 -0.0177 -0.0122 0.0000 0.3889 0.6224 0.0000 + 0.0719 0.5934 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.65000 1.32583E-02 x= 0.0581 1.1399 0.0000 1.3834 0.0322 0.0000 -0.8210 -1.7674 0.0000 + -0.7938 -2.8058 0.0000 + 2.87393E-02 dx= -0.1113 -0.3020 0.0000 -0.0177 -0.0127 0.0000 0.3887 0.6224 0.0000 + 0.0723 0.5935 0.0000 + -0.66000 1.29732E-02 x= 0.0592 1.1429 0.0000 1.3836 0.0323 0.0000 -0.8249 -1.7736 0.0000 + -0.7945 -2.8118 0.0000 + 2.82770E-02 dx= -0.1113 -0.3019 0.0000 -0.0177 -0.0132 0.0000 0.3884 0.6224 0.0000 + 0.0727 0.5937 0.0000 + -0.67000 1.26928E-02 x= 0.0603 1.1459 0.0000 1.3838 0.0324 0.0000 -0.8288 -1.7799 0.0000 + -0.7953 -2.8177 0.0000 + 2.78200E-02 dx= -0.1114 -0.3019 0.0000 -0.0177 -0.0136 0.0000 0.3882 0.6224 0.0000 + 0.0731 0.5938 0.0000 + -0.68000 1.24168E-02 x= 0.0614 1.1489 0.0000 1.3839 0.0326 0.0000 -0.8327 -1.7861 0.0000 + -0.7960 -2.8236 0.0000 + 2.73677E-02 dx= -0.1114 -0.3018 0.0000 -0.0177 -0.0141 0.0000 0.3879 0.6225 0.0000 + 0.0736 0.5938 0.0000 + -0.69000 1.21454E-02 x= 0.0625 1.1520 0.0000 1.3841 0.0327 0.0000 -0.8365 -1.7923 0.0000 + -0.7967 -2.8296 0.0000 + 2.69209E-02 dx= -0.1114 -0.3017 0.0000 -0.0177 -0.0146 0.0000 0.3876 0.6226 0.0000 + 0.0740 0.5939 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.70000 1.18784E-02 x= 0.0637 1.1550 0.0000 1.3843 0.0328 0.0000 -0.8404 -1.7985 0.0000 + -0.7975 -2.8355 0.0000 + 2.64793E-02 dx= -0.1115 -0.3016 0.0000 -0.0177 -0.0150 0.0000 0.3872 0.6227 0.0000 + 0.0745 0.5940 0.0000 + -0.71000 1.16158E-02 x= 0.0648 1.1580 0.0000 1.3845 0.0330 0.0000 -0.8443 -1.8048 0.0000 + -0.7982 -2.8415 0.0000 + 2.60428E-02 dx= -0.1115 -0.3016 0.0000 -0.0177 -0.0155 0.0000 0.3869 0.6228 0.0000 + 0.0750 0.5941 0.0000 + -0.72000 1.13575E-02 x= 0.0659 1.1610 0.0000 1.3846 0.0331 0.0000 -0.8481 -1.8110 0.0000 + -0.7990 -2.8474 0.0000 + 2.56115E-02 dx= -0.1115 -0.3015 0.0000 -0.0177 -0.0160 0.0000 0.3865 0.6229 0.0000 + 0.0755 0.5941 0.0000 + -0.73000 1.11035E-02 x= 0.0670 1.1640 0.0000 1.3848 0.0333 0.0000 -0.8520 -1.8172 0.0000 + -0.7997 -2.8533 0.0000 + 2.51853E-02 dx= -0.1116 -0.3014 0.0000 -0.0177 -0.0165 0.0000 0.3861 0.6231 0.0000 + 0.0760 0.5942 0.0000 + -0.74000 1.08538E-02 x= 0.0681 1.1670 0.0000 1.3850 0.0335 0.0000 -0.8559 -1.8235 0.0000 + -0.8005 -2.8593 0.0000 + 2.47643E-02 dx= -0.1116 -0.3013 0.0000 -0.0177 -0.0169 0.0000 0.3857 0.6233 0.0000 + 0.0766 0.5942 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.75000 1.06082E-02 x= 0.0692 1.1701 0.0000 1.3852 0.0336 0.0000 -0.8597 -1.8297 0.0000 + -0.8012 -2.8652 0.0000 + 2.43483E-02 dx= -0.1116 -0.3013 0.0000 -0.0178 -0.0174 0.0000 0.3852 0.6235 0.0000 + 0.0772 0.5942 0.0000 + -0.76000 1.03668E-02 x= 0.0703 1.1731 0.0000 1.3853 0.0338 0.0000 -0.8636 -1.8359 0.0000 + -0.8020 -2.8712 0.0000 + 2.39377E-02 dx= -0.1116 -0.3012 0.0000 -0.0178 -0.0179 0.0000 0.3848 0.6237 0.0000 + 0.0777 0.5942 0.0000 + -0.77000 1.01295E-02 x= 0.0715 1.1761 0.0000 1.3855 0.0340 0.0000 -0.8674 -1.8422 0.0000 + -0.8028 -2.8771 0.0000 + 2.35320E-02 dx= -0.1117 -0.3012 0.0000 -0.0178 -0.0184 0.0000 0.3843 0.6239 0.0000 + 0.0784 0.5943 0.0000 + -0.78000 9.89616E-03 x= 0.0726 1.1791 0.0000 1.3857 0.0342 0.0000 -0.8713 -1.8484 0.0000 + -0.8036 -2.8831 0.0000 + 2.31313E-02 dx= -0.1117 -0.3011 0.0000 -0.0178 -0.0189 0.0000 0.3837 0.6241 0.0000 + 0.0790 0.5943 0.0000 + -0.79000 9.66682E-03 x= 0.0737 1.1821 0.0000 1.3859 0.0344 0.0000 -0.8751 -1.8546 0.0000 + -0.8044 -2.8890 0.0000 + 2.27358E-02 dx= -0.1117 -0.3011 0.0000 -0.0179 -0.0193 0.0000 0.3832 0.6244 0.0000 + 0.0796 0.5943 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + -0.80000 9.44142E-03 x= 0.0748 1.1851 0.0000 1.3861 0.0346 0.0000 -0.8789 -1.8609 0.0000 + -0.8052 -2.8949 0.0000 + 2.23454E-02 dx= -0.1117 -0.3010 0.0000 -0.0179 -0.0198 0.0000 0.3826 0.6246 0.0000 + 0.0803 0.5943 0.0000 + + Take step from restart geometry in product direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.30000 2.72356E-02 x= -0.0039 0.9440 0.0000 1.3583 0.0562 0.0000 -0.5407 -1.0291 0.0000 + -0.8022 -2.7876 0.0000 + 3.71223E-02 dx= -0.0665 -0.0586 0.0000 0.0141 -0.1290 0.0000 0.0966 -0.4808 0.0000 + 0.1543 0.8432 0.0000 + 0.31000 2.68715E-02 x= -0.0032 0.9445 0.0000 1.3582 0.0574 0.0000 -0.5416 -1.0243 0.0000 + -0.8038 -2.7960 0.0000 + 3.57531E-02 dx= -0.0732 -0.0773 0.0000 0.0112 -0.1274 0.0000 0.1225 -0.4294 0.0000 + 0.1579 0.8649 0.0000 + 0.32000 2.65200E-02 x= -0.0025 0.9453 0.0000 1.3581 0.0587 0.0000 -0.5429 -1.0200 0.0000 + -0.8054 -2.8047 0.0000 + 3.46038E-02 dx= -0.0786 -0.0944 0.0000 0.0083 -0.1242 0.0000 0.1443 -0.3815 0.0000 + 0.1606 0.8817 0.0000 + 0.33000 2.61790E-02 x= -0.0017 0.9463 0.0000 1.3580 0.0600 0.0000 -0.5443 -1.0162 0.0000 + -0.8070 -2.8135 0.0000 + 3.36288E-02 dx= -0.0827 -0.1094 0.0000 0.0056 -0.1194 0.0000 0.1617 -0.3388 0.0000 + 0.1624 0.8942 0.0000 + 0.34000 2.58471E-02 x= -0.0009 0.9474 0.0000 1.3579 0.0612 0.0000 -0.5459 -1.0128 0.0000 + -0.8086 -2.8224 0.0000 + 3.27827E-02 dx= -0.0857 -0.1224 0.0000 0.0031 -0.1136 0.0000 0.1747 -0.3022 0.0000 + 0.1636 0.9034 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + 0.35000 2.55232E-02 x= 0.0000 0.9486 0.0000 1.3579 0.0623 0.0000 -0.5477 -1.0098 0.0000 + -0.8102 -2.8314 0.0000 + 3.20274E-02 dx= -0.0876 -0.1335 0.0000 0.0010 -0.1069 0.0000 0.1837 -0.2717 0.0000 + 0.1643 0.9102 0.0000 + 0.36000 2.52064E-02 x= 0.0009 0.9499 0.0000 1.3579 0.0634 0.0000 -0.5495 -1.0071 0.0000 + -0.8119 -2.8405 0.0000 + 3.13349E-02 dx= -0.0887 -0.1428 0.0000 -0.0008 -0.0996 0.0000 0.1894 -0.2467 0.0000 + 0.1647 0.9154 0.0000 + 0.37000 2.48964E-02 x= 0.0018 0.9513 0.0000 1.3579 0.0644 0.0000 -0.5514 -1.0046 0.0000 + -0.8135 -2.8497 0.0000 + 3.06857E-02 dx= -0.0892 -0.1508 0.0000 -0.0022 -0.0920 0.0000 0.1924 -0.2266 0.0000 + 0.1649 0.9194 0.0000 + 0.38000 2.45926E-02 x= 0.0027 0.9528 0.0000 1.3579 0.0653 0.0000 -0.5533 -1.0023 0.0000 + -0.8152 -2.8589 0.0000 + 3.00676E-02 dx= -0.0891 -0.1576 0.0000 -0.0033 -0.0842 0.0000 0.1932 -0.2104 0.0000 + 0.1650 0.9226 0.0000 + 0.39000 2.42949E-02 x= 0.0035 0.9544 0.0000 1.3580 0.0661 0.0000 -0.5553 -1.0002 0.0000 + -0.8168 -2.8681 0.0000 + 2.94729E-02 dx= -0.0887 -0.1635 0.0000 -0.0040 -0.0764 0.0000 0.1924 -0.1975 0.0000 + 0.1649 0.9254 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + 0.40000 2.40031E-02 x= 0.0044 0.9561 0.0000 1.3580 0.0669 0.0000 -0.5572 -0.9983 0.0000 + -0.8185 -2.8774 0.0000 + 2.88967E-02 dx= -0.0880 -0.1687 0.0000 -0.0046 -0.0685 0.0000 0.1904 -0.1871 0.0000 + 0.1648 0.9277 0.0000 + 0.41000 2.37169E-02 x= 0.0053 0.9577 0.0000 1.3580 0.0676 0.0000 -0.5591 -0.9964 0.0000 + -0.8201 -2.8867 0.0000 + 2.83369E-02 dx= -0.0872 -0.1733 0.0000 -0.0049 -0.0606 0.0000 0.1875 -0.1786 0.0000 + 0.1647 0.9298 0.0000 + 0.42000 2.34363E-02 x= 0.0062 0.9595 0.0000 1.3581 0.0682 0.0000 -0.5610 -0.9946 0.0000 + -0.8218 -2.8960 0.0000 + 2.77913E-02 dx= -0.0862 -0.1775 0.0000 -0.0050 -0.0529 0.0000 0.1840 -0.1715 0.0000 + 0.1645 0.9316 0.0000 + 0.43000 2.31611E-02 x= 0.0070 0.9613 0.0000 1.3581 0.0687 0.0000 -0.5628 -0.9929 0.0000 + -0.8234 -2.9053 0.0000 + 2.72588E-02 dx= -0.0852 -0.1813 0.0000 -0.0050 -0.0454 0.0000 0.1800 -0.1656 0.0000 + 0.1643 0.9333 0.0000 + 0.44000 2.28911E-02 x= 0.0079 0.9631 0.0000 1.3582 0.0692 0.0000 -0.5646 -0.9912 0.0000 + -0.8251 -2.9146 0.0000 + 2.67387E-02 dx= -0.0841 -0.1848 0.0000 -0.0049 -0.0380 0.0000 0.1758 -0.1605 0.0000 + 0.1640 0.9347 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + 0.45000 2.26263E-02 x= 0.0087 0.9649 0.0000 1.3582 0.0695 0.0000 -0.5664 -0.9896 0.0000 + -0.8267 -2.9239 0.0000 + 2.62301E-02 dx= -0.0830 -0.1881 0.0000 -0.0047 -0.0308 0.0000 0.1715 -0.1560 0.0000 + 0.1638 0.9361 0.0000 + 0.46000 2.23665E-02 x= 0.0096 0.9668 0.0000 1.3583 0.0698 0.0000 -0.5681 -0.9881 0.0000 + -0.8283 -2.9333 0.0000 + 2.57327E-02 dx= -0.0819 -0.1911 0.0000 -0.0045 -0.0238 0.0000 0.1672 -0.1520 0.0000 + 0.1635 0.9372 0.0000 + 0.47000 2.21116E-02 x= 0.0104 0.9687 0.0000 1.3583 0.0701 0.0000 -0.5698 -0.9865 0.0000 + -0.8300 -2.9427 0.0000 + 2.52466E-02 dx= -0.0808 -0.1940 0.0000 -0.0042 -0.0171 0.0000 0.1629 -0.1484 0.0000 + 0.1632 0.9383 0.0000 + 0.48000 2.18615E-02 x= 0.0112 0.9706 0.0000 1.3584 0.0703 0.0000 -0.5714 -0.9851 0.0000 + -0.8316 -2.9521 0.0000 + 2.47698E-02 dx= -0.0797 -0.1967 0.0000 -0.0039 -0.0106 0.0000 0.1586 -0.1450 0.0000 + 0.1629 0.9392 0.0000 + 0.49000 2.16162E-02 x= 0.0120 0.9726 0.0000 1.3584 0.0704 0.0000 -0.5730 -0.9836 0.0000 + -0.8332 -2.9615 0.0000 + 2.43027E-02 dx= -0.0787 -0.1993 0.0000 -0.0035 -0.0043 0.0000 0.1545 -0.1419 0.0000 + 0.1626 0.9400 0.0000 + *** Warning continue called for but no *** + *** fd restart file for nuclear hessian *** + *** starting from scratch so to speak *** + 0.50000 2.13754E-02 x= 0.0128 0.9746 0.0000 1.3585 0.0704 0.0000 -0.5745 -0.9822 0.0000 + -0.8348 -2.9709 0.0000 + 2.38448E-02 dx= -0.0777 -0.2017 0.0000 -0.0032 0.0017 0.0000 0.1505 -0.1390 0.0000 + 0.1622 0.9407 0.0000 + + + Sort data in file 30 so points along MEP have the reaction coordinate in ascending order. + Also calculate the values of the reaction coordinate at the reactant and product geometries + and shift energies so reactant v is zero. + + Summary of sorted data (all units are atomic) + R = reactants, P = products, * = saddle point or starting geometry + + s V x (mass weighted) + R -188.45523 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000 + -44.2392-120.6423 0.0000 + P 136.13602 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000 + -46.4977-126.8139 0.0000 + * 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + + -0.80000 9.44142E-03 0.0748 1.1851 0.0000 1.3861 0.0346 0.0000 -0.8789 -1.8609 0.0000 + -0.8052 -2.8949 0.0000 + -0.75000 1.06082E-02 0.0692 1.1701 0.0000 1.3852 0.0336 0.0000 -0.8597 -1.8297 0.0000 + -0.8012 -2.8652 0.0000 + -0.70000 1.18784E-02 0.0637 1.1550 0.0000 1.3843 0.0328 0.0000 -0.8404 -1.7985 0.0000 + -0.7975 -2.8355 0.0000 + -0.65000 1.32583E-02 0.0581 1.1399 0.0000 1.3834 0.0322 0.0000 -0.8210 -1.7674 0.0000 + -0.7938 -2.8058 0.0000 + -0.60000 1.47544E-02 0.0525 1.1248 0.0000 1.3825 0.0316 0.0000 -0.8015 -1.7363 0.0000 + -0.7903 -2.7762 0.0000 + -0.55000 1.63730E-02 0.0470 1.1096 0.0000 1.3816 0.0311 0.0000 -0.7820 -1.7051 0.0000 + -0.7868 -2.7466 0.0000 + -0.50000 1.81200E-02 0.0415 1.0945 0.0000 1.3807 0.0308 0.0000 -0.7625 -1.6738 0.0000 + -0.7834 -2.7171 0.0000 + -0.45000 2.00007E-02 0.0360 1.0793 0.0000 1.3797 0.0306 0.0000 -0.7430 -1.6424 0.0000 + -0.7800 -2.6879 0.0000 + -0.40000 2.20194E-02 0.0305 1.0641 0.0000 1.3787 0.0305 0.0000 -0.7235 -1.6104 0.0000 + -0.7767 -2.6592 0.0000 + -0.35000 2.41800E-02 0.0251 1.0489 0.0000 1.3776 0.0305 0.0000 -0.7039 -1.5772 0.0000 + -0.7736 -2.6319 0.0000 + -0.30000 2.64966E-02 0.0198 1.0340 0.0000 1.3762 0.0306 0.0000 -0.6844 -1.5408 0.0000 + -0.7708 -2.6089 0.0000 + -0.25000 2.90410E-02 0.0150 1.0200 0.0000 1.3747 0.0309 0.0000 -0.6655 -1.4995 0.0000 + -0.7690 -2.5950 0.0000 + -0.20000 3.19278E-02 0.0109 1.0080 0.0000 1.3730 0.0312 0.0000 -0.6480 -1.4545 0.0000 + -0.7686 -2.5926 0.0000 + -0.15000 3.50417E-02 0.0076 0.9980 0.0000 1.3714 0.0318 0.0000 -0.6323 -1.4088 0.0000 + -0.7694 -2.5988 0.0000 + -0.10000 3.79293E-02 0.0048 0.9892 0.0000 1.3698 0.0325 0.0000 -0.6178 -1.3633 0.0000 + -0.7710 -2.6100 0.0000 + -0.05000 3.99991E-02 0.0023 0.9812 0.0000 1.3682 0.0335 0.0000 -0.6040 -1.3182 0.0000 + -0.7732 -2.6242 0.0000 + 0.05000 3.99964E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000 + -0.7787 -2.6574 0.0000 + 0.10000 3.79177E-02 -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5662 -1.1851 0.0000 + -0.7819 -2.6761 0.0000 + 0.15000 3.50390E-02 -0.0053 0.9531 0.0000 1.3622 0.0416 0.0000 -0.5553 -1.1417 0.0000 + -0.7856 -2.6968 0.0000 + 0.20000 3.19984E-02 -0.0062 0.9476 0.0000 1.3607 0.0452 0.0000 -0.5461 -1.0995 0.0000 + -0.7900 -2.7207 0.0000 + 0.25000 2.93297E-02 -0.0060 0.9439 0.0000 1.3594 0.0501 0.0000 -0.5403 -1.0604 0.0000 + -0.7954 -2.7501 0.0000 + 0.30000 2.72356E-02 -0.0039 0.9440 0.0000 1.3583 0.0562 0.0000 -0.5407 -1.0291 0.0000 + -0.8022 -2.7876 0.0000 + 0.35000 2.55232E-02 0.0000 0.9486 0.0000 1.3579 0.0623 0.0000 -0.5477 -1.0098 0.0000 + -0.8102 -2.8314 0.0000 + 0.40000 2.40031E-02 0.0044 0.9561 0.0000 1.3580 0.0669 0.0000 -0.5572 -0.9983 0.0000 + -0.8185 -2.8774 0.0000 + 0.45000 2.26263E-02 0.0087 0.9649 0.0000 1.3582 0.0695 0.0000 -0.5664 -0.9896 0.0000 + -0.8267 -2.9239 0.0000 + 0.50000 2.13754E-02 0.0128 0.9746 0.0000 1.3585 0.0704 0.0000 -0.5745 -0.9822 0.0000 + -0.8348 -2.9709 0.0000 + + + Summary of MEP data + R = reactants, P = products, * = saddle point or starting geometry + + Cartesian coordinates, x + + s (au) V (kcal/mol) x (Angstroms) + R -188.45523 0.00000E+00 + P 136.13602 6.92130E+00 + * 0.00000 2.55744E+01 0.0000 0.1729 0.0000 0.9670 0.0247 0.0000 -0.4181 -0.9012 0.0000 + -0.5489 -1.8682 0.0000 + -0.80000 5.92458E+00 0.0133 0.2105 0.0000 0.9808 0.0245 0.0000 -0.6219 -1.3168 0.0000 + -0.5697 -2.0485 0.0000 + -0.75000 6.65676E+00 0.0123 0.2078 0.0000 0.9802 0.0238 0.0000 -0.6084 -1.2947 0.0000 + -0.5670 -2.0275 0.0000 + -0.70000 7.45381E+00 0.0113 0.2051 0.0000 0.9795 0.0232 0.0000 -0.5947 -1.2727 0.0000 + -0.5643 -2.0064 0.0000 + -0.65000 8.31973E+00 0.0103 0.2025 0.0000 0.9789 0.0228 0.0000 -0.5809 -1.2506 0.0000 + -0.5617 -1.9854 0.0000 + -0.60000 9.25855E+00 0.0093 0.1998 0.0000 0.9783 0.0224 0.0000 -0.5672 -1.2286 0.0000 + -0.5592 -1.9645 0.0000 + -0.55000 1.02742E+01 0.0083 0.1971 0.0000 0.9776 0.0220 0.0000 -0.5534 -1.2066 0.0000 + -0.5567 -1.9435 0.0000 + -0.50000 1.13705E+01 0.0074 0.1944 0.0000 0.9770 0.0218 0.0000 -0.5396 -1.1844 0.0000 + -0.5543 -1.9227 0.0000 + -0.45000 1.25506E+01 0.0064 0.1917 0.0000 0.9763 0.0216 0.0000 -0.5258 -1.1622 0.0000 + -0.5519 -1.9020 0.0000 + -0.40000 1.38174E+01 0.0054 0.1890 0.0000 0.9756 0.0216 0.0000 -0.5119 -1.1395 0.0000 + -0.5496 -1.8817 0.0000 + -0.35000 1.51732E+01 0.0045 0.1863 0.0000 0.9748 0.0216 0.0000 -0.4981 -1.1160 0.0000 + -0.5474 -1.8624 0.0000 + -0.30000 1.66268E+01 0.0035 0.1837 0.0000 0.9738 0.0217 0.0000 -0.4843 -1.0903 0.0000 + -0.5454 -1.8461 0.0000 + -0.25000 1.82235E+01 0.0027 0.1812 0.0000 0.9727 0.0218 0.0000 -0.4709 -1.0610 0.0000 + -0.5441 -1.8362 0.0000 + -0.20000 2.00350E+01 0.0019 0.1791 0.0000 0.9716 0.0221 0.0000 -0.4586 -1.0292 0.0000 + -0.5438 -1.8345 0.0000 + -0.15000 2.19890E+01 0.0014 0.1773 0.0000 0.9704 0.0225 0.0000 -0.4474 -0.9969 0.0000 + -0.5444 -1.8389 0.0000 + -0.10000 2.38010E+01 0.0008 0.1757 0.0000 0.9693 0.0230 0.0000 -0.4371 -0.9647 0.0000 + -0.5456 -1.8469 0.0000 + -0.05000 2.50998E+01 0.0004 0.1743 0.0000 0.9681 0.0237 0.0000 -0.4274 -0.9328 0.0000 + -0.5471 -1.8569 0.0000 + 0.05000 2.50981E+01 -0.0004 0.1717 0.0000 0.9660 0.0259 0.0000 -0.4091 -0.8697 0.0000 + -0.5510 -1.8804 0.0000 + 0.10000 2.37937E+01 -0.0007 0.1704 0.0000 0.9649 0.0274 0.0000 -0.4007 -0.8386 0.0000 + -0.5533 -1.8936 0.0000 + 0.15000 2.19873E+01 -0.0009 0.1693 0.0000 0.9639 0.0294 0.0000 -0.3929 -0.8079 0.0000 + -0.5559 -1.9083 0.0000 + 0.20000 2.00793E+01 -0.0011 0.1683 0.0000 0.9629 0.0320 0.0000 -0.3864 -0.7780 0.0000 + -0.5590 -1.9252 0.0000 + 0.25000 1.84046E+01 -0.0011 0.1677 0.0000 0.9619 0.0354 0.0000 -0.3823 -0.7504 0.0000 + -0.5628 -1.9460 0.0000 + 0.30000 1.70906E+01 -0.0007 0.1677 0.0000 0.9612 0.0397 0.0000 -0.3826 -0.7282 0.0000 + -0.5677 -1.9725 0.0000 + 0.35000 1.60160E+01 0.0000 0.1685 0.0000 0.9609 0.0441 0.0000 -0.3875 -0.7145 0.0000 + -0.5733 -2.0036 0.0000 + 0.40000 1.50622E+01 0.0008 0.1698 0.0000 0.9609 0.0473 0.0000 -0.3943 -0.7064 0.0000 + -0.5792 -2.0361 0.0000 + 0.45000 1.41982E+01 0.0016 0.1714 0.0000 0.9611 0.0492 0.0000 -0.4008 -0.7003 0.0000 + -0.5850 -2.0690 0.0000 + 0.50000 1.34133E+01 0.0023 0.1731 0.0000 0.9613 0.0498 0.0000 -0.4065 -0.6950 0.0000 + -0.5907 -2.1022 0.0000 + + + Frequencies + + s (au) frequencies (cm^-1) + R -188.45523 3608.51 4657.17 + P 136.13602 3945.71 3812.58 1799.44 + * 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04 + + -0.80000 4593.29 3636.04 591.88 321.29 -407.62 + -0.75000 4574.47 3637.36 610.78 324.18 -418.48 + -0.70000 4551.54 3638.83 631.33 325.87 -429.30 + -0.65000 4523.63 3640.48 653.41 326.67 -443.82 + -0.60000 4489.64 3642.34 677.88 325.78 -457.99 + -0.55000 4448.15 3644.46 704.82 323.58 -472.23 + -0.50000 4397.15 3646.92 734.11 321.44 -485.82 + -0.45000 4333.29 3649.87 766.42 321.66 -496.61 + -0.40000 4248.11 3653.53 802.63 332.75 -497.67 + -0.35000 4113.26 3658.38 846.43 379.02 -463.33 + -0.30000 3830.53 3663.74 907.51 492.15 -300.88 + -0.25000 3677.71 3243.11 1002.99 644.95 411.04 + -0.20000 3688.74 2560.93 1125.34 759.06 685.19 + -0.15000 3701.04 2079.79 1236.21 818.59 815.66 + -0.10000 3713.64 1799.56 1325.59 852.67 818.87 + -0.05000 3726.39 1660.58 1389.96 817.08 769.27 + 0.05000 3752.62 1722.97 1384.74 637.71 558.83 + 0.10000 3766.97 1810.25 1399.95 524.13 427.30 + 0.15000 3782.78 1916.77 1465.81 377.85 273.87 + 0.20000 3800.96 2120.04 1576.37 121.38 -137.53 + 0.25000 3822.64 2611.40 1666.32 -324.92 -419.95 + 0.30000 3848.96 3304.23 1705.21 -414.45 -568.61 + 0.35000 3878.55 3641.36 1723.34 -440.58 -618.32 + 0.40000 3903.47 3731.58 1736.97 -431.66 -614.04 + 0.45000 3922.65 3769.02 1747.66 -412.46 -593.94 + 0.50000 3938.47 3791.30 1755.52 -391.68 -570.19 + drdy_NWChem has finished correctly, bye ! + + Task times cpu: 144.5s wall: 162.7s diff --git a/examples/dirdyvtst/oh3/oh3tr2.nw b/examples/dirdyvtst/oh3/oh3tr2.nw new file mode 100644 index 0000000000..b67e456e83 --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr2.nw @@ -0,0 +1,86 @@ +title " OH + H2 -> OH2 + H: Euler integration, restart" + +restart oh3 + +basis noprint + H library 3-21G + O library 3-21G +end + +scf + uhf + doublet + thresh 1.0e-6 +end + +dirdyvtst noautosym + theory scf +*GENERAL + TITLE + OH + H2 -> OH2 + H: Euler integration, restart + + ATOMS + 1 O + 2 H + 3 H + 4 H + END + +*REACT1 + + GEOM + 1 0.00000000E+00 0.00000000E+00 3.49927953E+01 + 2 0.00000000E+00 0.00000000E+00 3.31299679E+01 + END + + SPECIES LINRP + +*REACT2 + + GEOM + 3 0.00000000E+00 0.00000000E+00 -1.55841858E+02 + 4 0.00000000E+00 0.00000000E+00 -1.57230472E+02 + END + + SPECIES LINRP + +*PROD1 + GEOM + 1 -1.84864199E-02 1.74609895E+01 0.0 + 2 -1.76443848E+00 1.79981786E+01 0.0 + 3 0.00000000E+00 1.56343590E+01 0.0 + END + + SPECIES NONLINRP + + +*PROD2 + + GEOM + 4 1.91232984E+00 -1.73320453E+02 0.0 + END + + SPECIES ATOMIC + +*START + + GEOM + 1 0.00000000E+00 5.60652774E-01 0.0 + 2 1.82745787E+00 2.80471026E-01 0.0 + 3 -7.90114349E-01 -1.46910012E+00 0.0 + 4 -1.03734352E+00 -3.29659309E+00 0.0 + END + + SPECIES NONLINTS + +*PATH + + SCALEMASS 1.8020614 + SSTEP 0.01 + SSAVE 0.05 + SLP 0.50 + SLM -0.80 + +end + +task dirdyvtst diff --git a/examples/dirdyvtst/oh3/oh3tr3.file30 b/examples/dirdyvtst/oh3/oh3tr3.file30 new file mode 100644 index 0000000000..8a10e3b57f --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr3.file30 @@ -0,0 +1,1018 @@ + OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs + 2 3 1 -2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + iop = 1, s,v= + -1.8845565490E+02 0.0000000000E+00 -7.6093188140E+01 0.0000000000E+00 -7.6508369102E+01 + 1 + f matrix (packed)= + 6.2393197611E-03 + 1.7007914488E-02 4.6400028306E-02 + -2.1084768948E-12 -2.4876801005E-11 -2.7406952886E-07 + -2.4856248396E-02 -6.7781264726E-02 -1.6632222666E-11 9.9022506927E-02 + -6.7731247313E-02 -1.8484877736E-01 2.0976992574E-10 2.6992787586E-01 + 7.3640193183E-01 + 3.3087536197E-11 -1.2756640461E-11 1.1296735459E-06 -3.4067751655E-11 + -3.9084336945E-10 -4.5004076686E-06 + iop = 2, s,v= + -1.8845565490E+02 0.0000000000E+00 0.0000000000E+00 + 2 + f matrix (packed)= + 8.7656842667E-02 + 2.3904509576E-01 6.5188713551E-01 + 7.4443335824E-14 2.9777343970E-13 9.7058564920E-08 + -8.7656842676E-02 -2.3904459000E-01 4.2594750812E-20 8.7656842685E-02 + -2.3904560150E-01 -6.5188713551E-01 -1.5619294625E-20 2.3904509574E-01 + 6.5188713549E-01 + 3.9703124215E-13 7.9406248429E-13 -9.7073822999E-08 -2.2333009423E-13 + -4.9628904516E-13 9.7088806857E-08 + iop = 3, s,v= + 1.3613617541E+02 1.1029792380E-02 3.7777658083E-04 + 1 2 3 + f matrix (packed)= + 7.0874118402E-02 + 1.4558146549E-02 5.8788345812E-02 + 7.5320055162E-14 -9.9748304351E-14 1.4212248819E-06 + -2.3324774353E-01 -8.4330249874E-03 -1.0051235199E-15 9.6820905143E-01 + 2.6832440249E-02 -2.5027310448E-02 2.5564569382E-15 5.3577447461E-03 + 1.0384552676E-01 + -9.9661253607E-14 3.9864501442E-13 -6.4453017364E-06 7.9520181249E-13 + 1.2155045844E-13 -2.0742922525E-07 + -4.9094877195E-02 -4.9559078152E-02 7.5522069435E-16 -3.8986009364E-02 + -1.1225679488E-01 -1.6041561896E-15 2.3457054568E-01 + -8.4830944402E-02 -2.0918309579E-01 -1.3951441697E-15 2.8242809672E-02 + -4.1400312245E-03 2.7442037002E-15 3.0969897749E-01 8.3748520150E-01 + -8.9695128243E-13 9.9661253607E-13 -6.0811569092E-06 0.0000000000E+00 + -6.6999022112E-13 2.3596758682E-05 3.9632899333E-13 7.9546937528E-13 + 6.2939935986E-07 + iop = 4, s,v= + 1.3613617541E+02 0.0000000000E+00 0.0000000000E+00 + + saddle point, s,v= + 0.0000000000E+00 4.0755405273E-02 4.1596328574E-02 + 1 2 3 4 5 + f matrix (packed)= + 5.7772607597E-02 + -9.7803546647E-03 4.8263255357E-03 + 1.7414265227E-14 -3.5929598197E-14 6.2108462989E-04 + -2.1756594613E-01 1.7775159779E-02 4.2907592191E-14 8.8342231044E-01 + 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-3.7328865412E-03 -1.1664704014E-02 1.4640194771E-12 -2.9821401385E-03 + 1.0714841452E-03 -4.0054003870E-13 7.9194729288E-03 1.0179548932E-03 + -9.5125017768E-12 9.9339673912E-03 4.4380495434E-02 + -9.9661253607E-13 -2.0494123589E-30 6.3447442925E-04 3.9703124215E-12 + -7.9406248429E-13 3.4394665813E-05 -5.9554686322E-13 -1.5881249686E-12 + 1.0022443460E-02 1.2416695608E-12 5.3158428153E-12 -1.2584462068E-02 + s,v= + 4.5000000000E-01 2.2631656334E-02 1.2989218882E-02 + x= + 8.6452930119E-03 9.6502215509E-01 -5.8868195284E-11 1.3582223715E+00 + 6.9180520566E-02 1.4859697103E-10 -5.6606092240E-01 -9.8981221393E-01 + 9.3592273182E-11 -8.2660263160E-01 -2.9238307339E+00 -7.6696907097E-12 + dx= + -2.1925295769E-03 -4.9041103460E-03 1.1837564364E-10 -1.2325577124E-04 + -8.8528638142E-04 -2.6652544689E-10 4.5601114139E-03 -4.1375386626E-03 + -2.2000421204E-10 4.2977599663E-03 2.4559856256E-02 1.4943890808E-11 + 1 2 3 4 5 + f matrix (packed)= + 7.2335570522E-02 + 1.3831217679E-02 5.6752532488E-02 + 7.2580655603E-12 -1.2088464493E-11 -7.3641413383E-04 + -2.2937068167E-01 8.5882835251E-03 -3.9770486595E-12 9.6040185945E-01 + 4.3732767381E-02 -2.7346036304E-02 4.7872767705E-11 -6.6390442724E-02 + 1.0689704398E-01 + -4.5445531646E-11 2.6310570951E-11 -1.9610457161E-04 7.8705164407E-11 + -7.2448527149E-11 1.7619166382E-04 + -5.9176007308E-02 -6.1729968794E-02 -3.3452407908E-11 -4.6521089749E-02 + -1.0815033729E-01 1.0051146587E-10 2.7510000746E-01 + -9.5643714041E-02 -1.8891091515E-01 1.4744720527E-11 3.4872599955E-02 + 1.2448258294E-03 -1.4485564439E-11 3.4797557185E-01 7.5430331680E-01 + 3.9864501442E-13 5.2023174381E-11 2.5740347137E-03 -8.5758748303E-11 + -9.1515701314E-11 5.6419893870E-04 6.2312192083E-11 -7.0400441566E-11 + -1.9800264655E-02 + 3.8872810378E-04 -1.9110498963E-03 2.0473142677E-12 -9.4600545130E-05 + 3.2097233087E-04 -5.9205755941E-12 7.1671500810E-03 -1.8088780428E-03 + -6.6850048924E-12 -8.6211674324E-03 + -3.1631177530E-03 -9.8371389717E-03 3.9653742368E-12 -2.5921000542E-03 + 7.7122129250E-04 -2.0278513326E-12 6.0924012426E-03 -2.9609913760E-03 + -3.3652170827E-11 9.1010556408E-03 4.1379037367E-02 + -7.9729002884E-13 -7.5742552738E-12 5.5679005439E-04 5.5584373901E-12 + 9.9257810536E-14 5.5879489654E-05 -2.7792186951E-12 -9.5287498115E-12 + 8.9798479053E-03 5.5746884841E-12 2.5624101482E-11 -1.1253871748E-02 + s,v= + 5.0000000000E-01 2.1379800792E-02 1.1696089938E-02 + x= + 1.2686266803E-02 9.7470438351E-01 -2.9718371031E-10 1.3584200316E+00 + 7.0042965059E-02 6.8221814783E-10 -5.7421213245E-01 -9.8234108250E-01 + 5.4217400820E-10 -8.3474754302E-01 -2.9707364433E+00 -4.0469484161E-11 + dx= + -1.8704242308E-03 -4.7875420183E-03 6.0318232509E-10 -8.1894091501E-05 + -3.4763080521E-05 -1.2454324297E-09 3.6625095892E-03 -3.3313418641E-03 + -1.2363880010E-09 3.8707944420E-03 2.2438750387E-02 7.8858205024E-11 + 1 2 3 4 5 + f matrix (packed)= + 7.2946595984E-02 + 1.4175444217E-02 5.6939230832E-02 + 6.9775635112E-11 -1.3183252751E-10 -7.8676466254E-04 + -2.2998205967E-01 8.9374983123E-03 -6.1986479355E-10 9.6246297978E-01 + 4.4109059267E-02 -2.7525637080E-02 2.5728052639E-10 -6.8427978016E-02 + 1.0679304636E-01 + -2.3430360722E-10 1.4291423767E-10 3.6472675655E-05 1.6932683144E-09 + -4.2962836495E-10 -7.4749351512E-05 + -6.1001420318E-02 -6.3758042895E-02 -7.6609811936E-11 -4.6173436796E-02 + -1.0758651626E-01 5.0542233073E-10 2.8298669383E-01 + -9.7890174391E-02 -1.9097357620E-01 5.2656645964E-10 3.5211320655E-02 + 2.3090332267E-03 1.6182638412E-10 3.5699383442E-01 7.6437703327E-01 + 1.2158672940E-11 2.4735923144E-10 2.6093817356E-03 -3.6765093022E-10 + -4.2998483524E-10 -1.2333026780E-04 6.8995601348E-11 -1.4285289660E-09 + -1.8297322025E-02 + 3.9125950241E-04 -1.6047673903E-03 9.2692462553E-12 -6.7820122424E-05 + 2.9338612064E-04 -3.1305141030E-11 6.2045378276E-03 -2.2388105215E-03 + -2.8290534942E-11 -7.6954202163E-03 + -2.6850553080E-03 -8.3411305763E-03 1.9208943104E-11 -2.2435911564E-03 + 5.4589604638E-04 -6.3441721880E-11 4.6027178786E-03 -5.9065770624E-03 + -1.3052876905E-10 8.3380626073E-03 3.8590138967E-02 + -1.1560705418E-11 -3.2090923661E-11 4.8992850322E-04 9.5287498115E-12 + -1.9851562107E-13 6.9480399363E-05 4.7643749057E-12 -3.9703124215E-11 + 8.0221923725E-03 2.7811188344E-11 1.3837727309E-10 -1.0043453581E-02 + option for fitting potential in reactant valley, ifitvr,s,v= + 0 -1.88456E+02 0.00000E+00 + option for fitting potential in product valley, ifitvp,s,v= + 0 1.36136E+02 1.10298E-02 diff --git a/examples/dirdyvtst/oh3/oh3tr3.log b/examples/dirdyvtst/oh3/oh3tr3.log new file mode 100644 index 0000000000..d725b0c9e0 --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr3.log @@ -0,0 +1,783 @@ + argument 1 = ./oh3tr3.nw + + + + + Northwest Computational Chemistry Package (NWChem) 4.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = pitb + program = /usr/users/windus/nwchem/bin/DECOSF/nwchem + date = Tue May 1 15:15:16 2001 + + compiled = Tue May 1 13:19:17 PDT 2001 + source = /usr/users/windus/nwchem + nwchem branch = Development + input = ./oh3tr3.nw + prefix = oh3. + data base = ./oh3.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 47382524 doubles = 361.5 Mbytes + stack = 15794169 doubles = 120.5 Mbytes + global = 63176714 doubles = 482.0 Mbytes (within heap+stack) + total = 63176693 doubles = 482.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs + ------------------------------------------------------- + + Basis "sp" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + + + Summary of "sp" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G* 2 2 2s + O 6-31G* 6 15 3s2p1d + + + + + DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code + + This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients + hessians at the reactant, product, and saddle point geometries, and along the minimum energy path. + Cartesian geometries for the reactants, products, and saddle points need to be input to this code; + optimization for these geometries is not performed in the code. Points along the minimum energy path + are calculated here. + + Options, lgs= + 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 + + Note that only lgs 1,2,6,8,27,31,38,39 are used. + + lgs( 1)= 1, saddle point; MEP started along unbound eigenvector + lgs( 2)= 0, frequencies and eigenvectors at save points along MEP are not printed + lgs( 6)= 1, 2, reactants, 2, products + lgs( 8)= 0, no restart + lgs(27)= 0, use original direction of unbound eigenvector at saddle point + lgs(31)= 2, MEP calculation uses Page-McIver LQA algorithm + lgs(38)= 0, No electronic structure files saved + lgs(39)= 1, Single point calculation performed + + + Title: + OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs + + + Number of atoms = 4 + + + Masses + amu a.u. kg + Mass of atom 1 15.994910 29156.241512 2.655539E-26 + Mass of atom 2 1.007825 1837.108749 1.673231E-27 + Mass of atom 3 1.007825 1837.108749 1.673231E-27 + Mass of atom 4 1.007825 1837.108749 1.673231E-27 + Forward reduced mass 1.802061 3284.878589 2.991854E-27 + + + Reactants + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.00000 34.99280 + 2 0.00000 0.00000 33.12997 + 3 0.00000 0.00000 -155.84186 + 4 0.00000 0.00000 -157.23047 + + Species 1 consists of atom(s): 1 2 + icode= 3 + + Species 2 consists of atom(s): 3 4 + icode= 3 + + + Products + + Input geometry (cartesian coordinates in au) + atom x y z + 1 -0.01849 17.46099 0.00000 + 2 -1.76444 17.99818 0.00000 + 3 0.00000 15.63436 0.00000 + 4 1.91233 -173.32045 0.00000 + + Species 3 consists of atom(s): 1 2 3 + icode= 4 + + Species 4 consists of atom(s): 4 + icode= 1 + + + Saddle point or starting geometry on MEP + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.56065 0.00000 + 2 1.82746 0.28047 0.00000 + 3 -0.79011 -1.46910 0.00000 + 4 -1.03734 -3.29659 0.00000 + icode= 4 + + Mass scaled coordinates, rotated so principle axes are aligned + + Reactants + atom x y z + 1 20.92187 57.05491 0.00000 + 2 4.77211 13.01377 0.00000 + 3 -43.88165 -119.66729 0.00000 + 4 -44.23917 -120.64226 0.00000 + + Products + atom x y z + 1 10.16588 28.56869 0.00000 + 2 3.91667 7.11340 0.00000 + 3 2.08218 5.88837 0.00000 + 4 -46.49775 -126.81391 0.00000 + + Saddle point or starting geometry on MEP + atom x y z + 1 0.00000 0.97365 0.00000 + 2 1.36664 0.03487 0.00000 + 3 -0.59088 -1.27352 0.00000 + 4 -0.77577 -2.64019 0.00000 + + + Parameters for MEP calculation + + Step size, dels= 0.050000 + Interval for saving Hessian data, delsv = 0.050000 + Interval for computing Hessian data, delhss = 0.050000 + Path also stopped if s .gt. 0.500000 or s .lt. -0.800000 + + + ********** Reactants + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 2.092187E+01 5.705491E+01 0.000000E+00 + 2 4.772114E+00 1.301377E+01 0.000000E+00 + 3 -4.388165E+01 -1.196673E+02 0.000000E+00 + 4 -4.423917E+01 -1.206423E+02 0.000000E+00 + + Potential energy= -7.6093188140E+01 Hartree= -4.77492E+04 kcal/mol + Single point -7.6508369102E+01 Hartree= -4.80097E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 -1.975499E-09 -2.292748E-09 1.610264E-16 + 2 7.864620E-09 9.119177E-09 -6.414983E-16 + 3 -5.045069E-08 -1.375814E-07 3.815334E-25 + 4 5.045608E-08 1.375960E-07 -3.760302E-25 + + Reactant species 1 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.887988 0.000083 0.000000 0.000000 -0.000005 -0.000008 + Frequencies (cm^-1)= 3608.513118 34.888041 0.361961 -0.101866 -8.375168 -10.511489 + Eigenvectors= + 1 0.083771 -0.315174 0.000013 -0.910652 -0.000017 -0.253694 + 2 0.228597 -0.182472 -0.000002 0.333823 -0.000015 -0.896108 + 3 0.000000 -0.000001 -0.970024 -0.000009 -0.243009 0.000003 + 4 -0.333837 0.847760 0.000003 -0.228579 -0.000012 -0.342941 + 5 -0.910647 -0.385581 -0.000001 0.083822 -0.000001 -0.122565 + 6 0.000000 0.000001 -0.243009 -0.000016 0.970024 -0.000022 + + + Reactant species 2 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.479088 0.000000 0.000000 0.000000 0.000000 -0.000001 + Frequencies (cm^-1)= 4657.166213 2.133961 1.687293 -0.001423 -0.004252 -3.475294 + Eigenvectors= + 1 0.243443 0.139916 0.000000 0.008477 -0.663821 0.693129 + 2 0.663879 -0.693115 0.000000 -0.003109 0.243445 0.139933 + 3 0.000000 -0.000001 0.707052 0.707104 0.009030 0.000000 + 4 -0.243442 -0.554862 0.000000 0.008477 -0.663814 -0.438342 + 5 -0.663879 -0.438342 0.000000 -0.003109 0.243441 0.554840 + 6 0.000000 0.000000 -0.707162 0.706994 0.009029 0.000000 + + + + ********** Products + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 1.016588E+01 2.856869E+01 0.000000E+00 + 2 3.916671E+00 7.113400E+00 0.000000E+00 + 3 2.082176E+00 5.888366E+00 0.000000E+00 + 4 -4.649775E+01 -1.268139E+02 0.000000E+00 + + Potential energy= -7.6082158347E+01 Hartree= -4.77423E+04 kcal/mol + Single point -7.6507991325E+01 Hartree= -4.80095E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 -6.908699E-08 1.043109E-07 1.013110E-16 + 2 3.087793E-07 -9.026795E-08 -4.912351E-16 + 3 -3.354998E-08 -3.252866E-07 8.763152E-17 + 4 -4.367466E-17 2.077537E-16 -3.030444E-33 + + Product species 1 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.061696 0.991264 0.220814 0.000027 0.000002 0.000000 + Frequencies (cm^-1)= 3945.705908 3812.583795 1799.444390 19.857418 5.347201 -0.924814 + Eigenvectors= + 1 -0.229143 0.098705 0.157372 0.000000 0.951582 -0.085790 + 2 -0.152980 -0.147892 -0.235655 0.000000 0.061330 0.580283 + 3 0.000000 0.000000 0.000000 -0.328416 0.000000 0.000000 + 4 0.679243 -0.694686 -0.000915 0.000000 0.236013 0.000359 + 5 -0.028760 -0.038099 0.678080 0.000000 -0.051858 0.662728 + 6 0.000000 0.000000 0.000000 0.663503 0.000000 0.000000 + 7 0.233619 0.301455 -0.626048 0.000000 0.175653 0.464397 + 8 0.638212 0.627272 0.260714 0.000000 0.038536 -0.032218 + 9 0.000000 0.000000 0.000000 0.672240 0.000000 0.000000 + + + m= 7 8 9 + Eigenvalues (au)= -0.000002 -0.000004 -0.000023 + Frequencies (cm^-1)= -4.923029 -7.352896 -18.521674 + Eigenvectors= + 1 0.000000 -0.010771 0.000000 + 2 0.000000 -0.747463 0.000000 + 3 -0.944422 0.000000 -0.014510 + 4 0.000000 0.018364 0.000000 + 5 0.000000 0.309889 0.000000 + 6 -0.219741 0.000000 -0.715177 + 7 0.000000 0.464858 0.000000 + 8 0.000000 -0.358777 0.000000 + 9 -0.244503 0.000000 0.698793 + + + Product species 2 is an atom + + + ********** Saddle point or starting point + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 -1.578765E-10 9.736531E-01 0.000000E+00 + 2 1.366643E+00 3.487198E-02 0.000000E+00 + 3 -5.908779E-01 -1.273525E+00 0.000000E+00 + 4 -7.757653E-01 -2.640194E+00 0.000000E+00 + + Potential energy= -7.6052432735E+01 Hartree= -4.77236E+04 kcal/mol + Single point -7.6466772773E+01 Hartree= -4.79836E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 1.534000E-07 8.038434E-09 -3.513375E-16 + 2 -5.802160E-07 5.128526E-08 6.253822E-16 + 3 -1.007489E-07 -1.388852E-07 9.200718E-16 + 4 6.984871E-08 5.557634E-08 -1.457930E-16 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.953559 0.186385 0.133515 0.037170 0.031246 -0.620332 + Frequencies (cm^-1)= 3739.369666 1653.216787 1399.229438 738.282717 676.896281 -3016.038647 + Eigenvectors= + 1 0.239322 -0.151868 -0.002846 0.000000 0.006979 -0.043261 + 2 -0.025991 -0.008863 0.362732 0.000000 -0.068989 -0.147808 + 3 0.000000 0.000000 0.000000 0.129200 0.000000 0.000000 + 4 -0.961502 -0.093006 -0.065920 0.000000 0.092196 -0.030781 + 5 0.128561 -0.479717 -0.461607 0.000000 0.579049 0.030567 + 6 0.000000 0.000000 0.000000 -0.111328 0.000000 0.000000 + 7 0.008114 0.686725 0.214277 0.000000 0.481148 0.258288 + 8 -0.030689 -0.001233 -0.265255 0.000000 -0.231358 0.891021 + 9 0.000000 0.000000 0.000000 -0.868554 0.000000 0.000000 + 10 -0.000200 0.011211 -0.136815 0.000000 -0.600982 -0.055164 + 11 0.005338 0.516102 -0.718330 0.000000 -0.072005 -0.332755 + 12 0.000000 0.000000 0.000000 0.465324 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000008 0.000003 0.000001 -0.000011 -0.000012 0.000036 + Frequencies (cm^-1)= 11.044150 6.817330 3.384756 -12.412680 -13.378427 22.893071 + Eigenvectors= + 1 0.000000 -0.206962 0.000000 0.000000 0.544513 -0.760529 + 2 0.000000 0.091805 0.000000 0.000000 -0.729928 -0.547578 + 3 0.153685 0.000000 -0.964436 -0.171906 0.000000 0.000000 + 4 0.000000 0.007172 0.000000 0.000000 0.138836 -0.183697 + 5 0.000000 0.408724 0.000000 0.000000 -0.169414 -0.090969 + 6 -0.702670 0.000000 -0.244334 0.658910 0.000000 0.000000 + 7 0.000000 0.376454 0.000000 0.000000 0.151939 -0.139317 + 8 0.000000 -0.143704 0.000000 0.000000 -0.189156 -0.157548 + 9 0.412434 0.000000 -0.096495 0.257294 0.000000 0.000000 + 10 0.000000 0.762151 0.000000 0.000000 0.165524 -0.093061 + 11 0.000000 -0.195931 0.000000 0.000000 -0.190974 -0.163836 + 12 0.559047 0.000000 0.029212 0.685628 0.000000 0.000000 + + + + Set up to take first step off saddle point + + Vector for initial step off saddle point= + -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + + + ********** Calculate points along reaction path + + dels= 5.00000E-02 + delsv= 5.00000E-02 + delhss= 5.00000E-02 + dir= 1.00000E+00 + slm= -8.00000E-01 + slp= 5.00000E-01 + + Path followed using Page-McIver LQA algorithm + + Take step from saddle point in reactant direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + 0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + Vsp= 4.15963E-02 + -0.05000 3.99998E-02 x= 0.0022 0.9810 0.0000 1.3682 0.0333 0.0000 -0.6038 -1.3181 0.0000 + -0.7730 -2.6236 0.0000 + 2.95099E-02 dx= -0.0487 -0.1566 0.0000 -0.0307 0.0219 0.0000 0.2718 0.8987 0.0000 + -0.0470 -0.2966 0.0000 + Vsp= 4.25373E-02 + -0.10000 3.79326E-02 x= 0.0047 0.9890 0.0000 1.3697 0.0323 0.0000 -0.6175 -1.3631 0.0000 + -0.7708 -2.6092 0.0000 + 5.14519E-02 dx= -0.0542 -0.1690 0.0000 -0.0316 0.0162 0.0000 0.2848 0.9068 0.0000 + -0.0371 -0.2499 0.0000 + Vsp= 4.17811E-02 + -0.15000 3.50504E-02 x= 0.0075 0.9977 0.0000 1.3714 0.0316 0.0000 -0.6320 -1.4086 0.0000 + -0.7692 -2.5978 0.0000 + 6.17716E-02 dx= -0.0626 -0.1900 0.0000 -0.0324 0.0117 0.0000 0.3048 0.9147 0.0000 + -0.0231 -0.1696 0.0000 + Vsp= 3.97670E-02 + -0.20000 3.19445E-02 x= 0.0108 1.0078 0.0000 1.3730 0.0311 0.0000 -0.6478 -1.4544 0.0000 + -0.7684 -2.5916 0.0000 + 6.08415E-02 dx= -0.0753 -0.2238 0.0000 -0.0332 0.0085 0.0000 0.3354 0.9109 0.0000 + -0.0021 -0.0281 0.0000 + Vsp= 3.71230E-02 + -0.25000 2.90640E-02 x= 0.0149 1.0198 0.0000 1.3746 0.0308 0.0000 -0.6652 -1.4993 0.0000 + -0.7688 -2.5942 0.0000 + 5.39641E-02 dx= -0.0914 -0.2663 0.0000 -0.0327 0.0060 0.0000 0.3706 0.8630 0.0000 + 0.0260 0.1919 0.0000 + Vsp= 3.43995E-02 + -0.30000 2.65198E-02 x= 0.0198 1.0338 0.0000 1.3762 0.0305 0.0000 -0.6842 -1.5406 0.0000 + -0.7707 -2.6085 0.0000 + 4.82090E-02 dx= -0.1029 -0.2947 0.0000 -0.0290 0.0034 0.0000 0.3889 0.7627 0.0000 + 0.0501 0.4077 0.0000 + Vsp= 3.18504E-02 + -0.35000 2.42012E-02 x= 0.0250 1.0488 0.0000 1.3776 0.0304 0.0000 -0.7037 -1.5769 0.0000 + -0.7736 -2.6317 0.0000 + 4.47094E-02 dx= -0.1074 -0.3029 0.0000 -0.0244 0.0010 0.0000 0.3910 0.6829 0.0000 + 0.0612 0.5226 0.0000 + Vsp= 2.94732E-02 + -0.40000 2.20390E-02 x= 0.0304 1.0640 0.0000 1.3787 0.0304 0.0000 -0.7232 -1.6101 0.0000 + -0.7767 -2.6590 0.0000 + 4.18053E-02 dx= -0.1090 -0.3041 0.0000 -0.0213 -0.0013 0.0000 0.3905 0.6461 0.0000 + 0.0651 0.5666 0.0000 + Vsp= 2.72272E-02 + -0.45000 2.00190E-02 x= 0.0359 1.0792 0.0000 1.3797 0.0305 0.0000 -0.7427 -1.6421 0.0000 + -0.7800 -2.6876 0.0000 + 3.90070E-02 dx= -0.1098 -0.3039 0.0000 -0.0195 -0.0036 0.0000 0.3904 0.6317 0.0000 + 0.0666 0.5824 0.0000 + Vsp= 2.51004E-02 + -0.50000 1.81370E-02 x= 0.0414 1.0943 0.0000 1.3807 0.0308 0.0000 -0.7622 -1.6736 0.0000 + -0.7834 -2.7169 0.0000 + 3.62852E-02 dx= -0.1104 -0.3034 0.0000 -0.0185 -0.0059 0.0000 0.3904 0.6259 0.0000 + 0.0678 0.5887 0.0000 + Vsp= 2.30925E-02 + -0.55000 1.63888E-02 x= 0.0469 1.1095 0.0000 1.3816 0.0311 0.0000 -0.7818 -1.7049 0.0000 + -0.7868 -2.7463 0.0000 + 3.36605E-02 dx= -0.1108 -0.3029 0.0000 -0.0180 -0.0081 0.0000 0.3903 0.6233 0.0000 + 0.0690 0.5917 0.0000 + Vsp= 2.12046E-02 + -0.60000 1.47691E-02 x= 0.0525 1.1246 0.0000 1.3825 0.0316 0.0000 -0.8013 -1.7360 0.0000 + -0.7903 -2.7759 0.0000 + 3.11495E-02 dx= -0.1111 -0.3025 0.0000 -0.0177 -0.0104 0.0000 0.3897 0.6222 0.0000 + 0.0704 0.5931 0.0000 + Vsp= 1.94367E-02 + -0.65000 1.32718E-02 x= 0.0580 1.1398 0.0000 1.3834 0.0322 0.0000 -0.8207 -1.7672 0.0000 + -0.7938 -2.8056 0.0000 + 2.87612E-02 dx= -0.1113 -0.3020 0.0000 -0.0176 -0.0127 0.0000 0.3887 0.6220 0.0000 + 0.0722 0.5938 0.0000 + Vsp= 1.77869E-02 + -0.70000 1.18908E-02 x= 0.0636 1.1548 0.0000 1.3843 0.0329 0.0000 -0.8401 -1.7983 0.0000 + -0.7975 -2.8353 0.0000 + 2.65001E-02 dx= -0.1115 -0.3016 0.0000 -0.0176 -0.0151 0.0000 0.3873 0.6226 0.0000 + 0.0744 0.5940 0.0000 + Vsp= 1.62523E-02 + -0.75000 1.06196E-02 x= 0.0692 1.1699 0.0000 1.3852 0.0337 0.0000 -0.8595 -1.8294 0.0000 + -0.8013 -2.8650 0.0000 + 2.43680E-02 dx= -0.1116 -0.3013 0.0000 -0.0176 -0.0174 0.0000 0.3853 0.6237 0.0000 + 0.0771 0.5940 0.0000 + Vsp= 1.48288E-02 + -0.80000 9.45188E-03 x= 0.0748 1.1850 0.0000 1.3861 0.0346 0.0000 -0.8787 -1.8606 0.0000 + -0.8052 -2.8947 0.0000 + 2.23639E-02 dx= -0.1117 -0.3010 0.0000 -0.0178 -0.0198 0.0000 0.3827 0.6251 0.0000 + 0.0803 0.5938 0.0000 + Vsp= 1.35115E-02 + + Take step from saddle point in product direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + 0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + 0.05000 3.99970E-02 x= -0.0022 0.9663 0.0000 1.3651 0.0364 0.0000 -0.5780 -1.2290 0.0000 + -0.7785 -2.6568 0.0000 + 2.96568E-02 dx= 0.0377 0.1406 0.0000 0.0308 -0.0412 0.0000 -0.2435 -0.8833 0.0000 + 0.0626 0.3642 0.0000 + Vsp= 3.88981E-02 + 0.10000 3.79203E-02 x= -0.0040 0.9593 0.0000 1.3636 0.0386 0.0000 -0.5659 -1.1849 0.0000 + -0.7818 -2.6754 0.0000 + 5.15999E-02 dx= 0.0319 0.1326 0.0000 0.0297 -0.0519 0.0000 -0.2271 -0.8738 0.0000 + 0.0704 0.3973 0.0000 + Vsp= 3.48462E-02 + 0.15000 3.50453E-02 x= -0.0055 0.9529 0.0000 1.3621 0.0414 0.0000 -0.5550 -1.1415 0.0000 + -0.7854 -2.6961 0.0000 + 6.11910E-02 dx= 0.0224 0.1188 0.0000 0.0291 -0.0663 0.0000 -0.1994 -0.8558 0.0000 + 0.0811 0.4488 0.0000 + Vsp= 3.01080E-02 + 0.20000 3.20098E-02 x= -0.0063 0.9474 0.0000 1.3607 0.0451 0.0000 -0.5458 -1.0993 0.0000 + -0.7898 -2.7199 0.0000 + 5.83598E-02 dx= 0.0054 0.0916 0.0000 0.0284 -0.0868 0.0000 -0.1482 -0.8148 0.0000 + 0.0982 0.5365 0.0000 + Vsp= 2.54023E-02 + 0.25000 2.93451E-02 x= -0.0061 0.9438 0.0000 1.3594 0.0499 0.0000 -0.5401 -1.0603 0.0000 + -0.7952 -2.7495 0.0000 + 4.74360E-02 dx= -0.0257 0.0348 0.0000 0.0254 -0.1142 0.0000 -0.0487 -0.7072 0.0000 + 0.1256 0.6828 0.0000 + Vsp= 2.13393E-02 + 0.30000 2.72488E-02 x= -0.0039 0.9439 0.0000 1.3584 0.0560 0.0000 -0.5406 -1.0292 0.0000 + -0.8022 -2.7873 0.0000 + 3.71519E-02 dx= -0.0670 -0.0583 0.0000 0.0153 -0.1297 0.0000 0.0971 -0.4808 0.0000 + 0.1542 0.8430 0.0000 + Vsp= 1.82795E-02 + 0.35000 2.55320E-02 x= -0.0001 0.9487 0.0000 1.3579 0.0621 0.0000 -0.5476 -1.0101 0.0000 + -0.8102 -2.8313 0.0000 + 3.20780E-02 dx= -0.0873 -0.1312 0.0000 0.0024 -0.1080 0.0000 0.1814 -0.2784 0.0000 + 0.1641 0.9089 0.0000 + Vsp= 1.61178E-02 + 0.40000 2.40098E-02 x= 0.0044 0.9562 0.0000 1.3580 0.0666 0.0000 -0.5570 -0.9985 0.0000 + -0.8184 -2.8773 0.0000 + 2.89265E-02 dx= -0.0882 -0.1668 0.0000 -0.0038 -0.0706 0.0000 0.1903 -0.1917 0.0000 + 0.1647 0.9270 0.0000 + Vsp= 1.44354E-02 + 0.45000 2.26317E-02 x= 0.0086 0.9650 0.0000 1.3582 0.0692 0.0000 -0.5661 -0.9898 0.0000 + -0.8266 -2.9238 0.0000 + 2.62531E-02 dx= -0.0835 -0.1868 0.0000 -0.0047 -0.0337 0.0000 0.1737 -0.1576 0.0000 + 0.1637 0.9355 0.0000 + Vsp= 1.29892E-02 + 0.50000 2.13798E-02 x= 0.0127 0.9747 0.0000 1.3584 0.0700 0.0000 -0.5742 -0.9823 0.0000 + -0.8347 -2.9707 0.0000 + 2.38625E-02 dx= -0.0784 -0.2006 0.0000 -0.0034 -0.0015 0.0000 0.1535 -0.1396 0.0000 + 0.1622 0.9403 0.0000 + Vsp= 1.16961E-02 + + + Sort data in file 30 so points along MEP have the reaction coordinate in ascending order. + Also calculate the values of the reaction coordinate at the reactant and product geometries + and shift energies so reactant v is zero. + + Summary of sorted data (all units are atomic) + R = reactants, P = products, * = saddle point or starting geometry + + s V x (mass weighted) + R -188.45565 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000 + -44.2392-120.6423 0.0000 + P 136.13618 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000 + -46.4977-126.8139 0.0000 + * 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + + -0.80000 9.45188E-03 0.0748 1.1850 0.0000 1.3861 0.0346 0.0000 -0.8787 -1.8606 0.0000 + -0.8052 -2.8947 0.0000 + -0.75000 1.06196E-02 0.0692 1.1699 0.0000 1.3852 0.0337 0.0000 -0.8595 -1.8294 0.0000 + -0.8013 -2.8650 0.0000 + -0.70000 1.18908E-02 0.0636 1.1548 0.0000 1.3843 0.0329 0.0000 -0.8401 -1.7983 0.0000 + -0.7975 -2.8353 0.0000 + -0.65000 1.32718E-02 0.0580 1.1398 0.0000 1.3834 0.0322 0.0000 -0.8207 -1.7672 0.0000 + -0.7938 -2.8056 0.0000 + -0.60000 1.47691E-02 0.0525 1.1246 0.0000 1.3825 0.0316 0.0000 -0.8013 -1.7360 0.0000 + -0.7903 -2.7759 0.0000 + -0.55000 1.63888E-02 0.0469 1.1095 0.0000 1.3816 0.0311 0.0000 -0.7818 -1.7049 0.0000 + -0.7868 -2.7463 0.0000 + -0.50000 1.81370E-02 0.0414 1.0943 0.0000 1.3807 0.0308 0.0000 -0.7622 -1.6736 0.0000 + -0.7834 -2.7169 0.0000 + -0.45000 2.00190E-02 0.0359 1.0792 0.0000 1.3797 0.0305 0.0000 -0.7427 -1.6421 0.0000 + -0.7800 -2.6876 0.0000 + -0.40000 2.20390E-02 0.0304 1.0640 0.0000 1.3787 0.0304 0.0000 -0.7232 -1.6101 0.0000 + -0.7767 -2.6590 0.0000 + -0.35000 2.42012E-02 0.0250 1.0488 0.0000 1.3776 0.0304 0.0000 -0.7037 -1.5769 0.0000 + -0.7736 -2.6317 0.0000 + -0.30000 2.65198E-02 0.0198 1.0338 0.0000 1.3762 0.0305 0.0000 -0.6842 -1.5406 0.0000 + -0.7707 -2.6085 0.0000 + -0.25000 2.90640E-02 0.0149 1.0198 0.0000 1.3746 0.0308 0.0000 -0.6652 -1.4993 0.0000 + -0.7688 -2.5942 0.0000 + -0.20000 3.19445E-02 0.0108 1.0078 0.0000 1.3730 0.0311 0.0000 -0.6478 -1.4544 0.0000 + -0.7684 -2.5916 0.0000 + -0.15000 3.50504E-02 0.0075 0.9977 0.0000 1.3714 0.0316 0.0000 -0.6320 -1.4086 0.0000 + -0.7692 -2.5978 0.0000 + -0.10000 3.79326E-02 0.0047 0.9890 0.0000 1.3697 0.0323 0.0000 -0.6175 -1.3631 0.0000 + -0.7708 -2.6092 0.0000 + -0.05000 3.99998E-02 0.0022 0.9810 0.0000 1.3682 0.0333 0.0000 -0.6038 -1.3181 0.0000 + -0.7730 -2.6236 0.0000 + 0.05000 3.99970E-02 -0.0022 0.9663 0.0000 1.3651 0.0364 0.0000 -0.5780 -1.2290 0.0000 + -0.7785 -2.6568 0.0000 + 0.10000 3.79203E-02 -0.0040 0.9593 0.0000 1.3636 0.0386 0.0000 -0.5659 -1.1849 0.0000 + -0.7818 -2.6754 0.0000 + 0.15000 3.50453E-02 -0.0055 0.9529 0.0000 1.3621 0.0414 0.0000 -0.5550 -1.1415 0.0000 + -0.7854 -2.6961 0.0000 + 0.20000 3.20098E-02 -0.0063 0.9474 0.0000 1.3607 0.0451 0.0000 -0.5458 -1.0993 0.0000 + -0.7898 -2.7199 0.0000 + 0.25000 2.93451E-02 -0.0061 0.9438 0.0000 1.3594 0.0499 0.0000 -0.5401 -1.0603 0.0000 + -0.7952 -2.7495 0.0000 + 0.30000 2.72488E-02 -0.0039 0.9439 0.0000 1.3584 0.0560 0.0000 -0.5406 -1.0292 0.0000 + -0.8022 -2.7873 0.0000 + 0.35000 2.55320E-02 -0.0001 0.9487 0.0000 1.3579 0.0621 0.0000 -0.5476 -1.0101 0.0000 + -0.8102 -2.8313 0.0000 + 0.40000 2.40098E-02 0.0044 0.9562 0.0000 1.3580 0.0666 0.0000 -0.5570 -0.9985 0.0000 + -0.8184 -2.8773 0.0000 + 0.45000 2.26317E-02 0.0086 0.9650 0.0000 1.3582 0.0692 0.0000 -0.5661 -0.9898 0.0000 + -0.8266 -2.9238 0.0000 + 0.50000 2.13798E-02 0.0127 0.9747 0.0000 1.3584 0.0700 0.0000 -0.5742 -0.9823 0.0000 + -0.8347 -2.9707 0.0000 + + + Summary of MEP data + R = reactants, P = products, * = saddle point or starting geometry + + Cartesian coordinates, x + + s (au) V (kcal/mol) x (Angstroms) + R -188.45565 0.00000E+00 + P 136.13618 6.92130E+00 + * 0.00000 2.55744E+01 0.0000 0.1729 0.0000 0.9670 0.0247 0.0000 -0.4181 -0.9012 0.0000 + -0.5489 -1.8682 0.0000 + -0.80000 5.93114E+00 0.0133 0.2105 0.0000 0.9808 0.0245 0.0000 -0.6218 -1.3166 0.0000 + -0.5698 -2.0483 0.0000 + -0.75000 6.66392E+00 0.0123 0.2078 0.0000 0.9802 0.0238 0.0000 -0.6082 -1.2945 0.0000 + -0.5670 -2.0273 0.0000 + -0.70000 7.46160E+00 0.0113 0.2051 0.0000 0.9795 0.0233 0.0000 -0.5945 -1.2725 0.0000 + -0.5643 -2.0063 0.0000 + -0.65000 8.32819E+00 0.0103 0.2024 0.0000 0.9789 0.0228 0.0000 -0.5808 -1.2505 0.0000 + -0.5617 -1.9852 0.0000 + -0.60000 9.26773E+00 0.0093 0.1998 0.0000 0.9783 0.0224 0.0000 -0.5670 -1.2284 0.0000 + -0.5592 -1.9643 0.0000 + -0.55000 1.02841E+01 0.0083 0.1971 0.0000 0.9776 0.0220 0.0000 -0.5532 -1.2064 0.0000 + -0.5567 -1.9433 0.0000 + -0.50000 1.13812E+01 0.0074 0.1944 0.0000 0.9770 0.0218 0.0000 -0.5394 -1.1843 0.0000 + -0.5543 -1.9225 0.0000 + -0.45000 1.25621E+01 0.0064 0.1917 0.0000 0.9763 0.0216 0.0000 -0.5256 -1.1620 0.0000 + -0.5520 -1.9018 0.0000 + -0.40000 1.38297E+01 0.0054 0.1890 0.0000 0.9756 0.0215 0.0000 -0.5117 -1.1393 0.0000 + -0.5496 -1.8815 0.0000 + -0.35000 1.51865E+01 0.0044 0.1863 0.0000 0.9748 0.0215 0.0000 -0.4979 -1.1158 0.0000 + -0.5474 -1.8622 0.0000 + -0.30000 1.66414E+01 0.0035 0.1836 0.0000 0.9738 0.0216 0.0000 -0.4841 -1.0901 0.0000 + -0.5454 -1.8458 0.0000 + -0.25000 1.82379E+01 0.0026 0.1811 0.0000 0.9727 0.0218 0.0000 -0.4707 -1.0609 0.0000 + -0.5440 -1.8357 0.0000 + -0.20000 2.00455E+01 0.0019 0.1790 0.0000 0.9715 0.0220 0.0000 -0.4584 -1.0291 0.0000 + -0.5437 -1.8338 0.0000 + -0.15000 2.19945E+01 0.0013 0.1772 0.0000 0.9704 0.0224 0.0000 -0.4472 -0.9967 0.0000 + -0.5443 -1.8383 0.0000 + -0.10000 2.38030E+01 0.0008 0.1757 0.0000 0.9692 0.0229 0.0000 -0.4370 -0.9645 0.0000 + -0.5454 -1.8463 0.0000 + -0.05000 2.51002E+01 0.0004 0.1743 0.0000 0.9681 0.0236 0.0000 -0.4272 -0.9327 0.0000 + -0.5470 -1.8565 0.0000 + 0.05000 2.50985E+01 -0.0004 0.1716 0.0000 0.9660 0.0258 0.0000 -0.4090 -0.8696 0.0000 + -0.5509 -1.8800 0.0000 + 0.10000 2.37953E+01 -0.0007 0.1704 0.0000 0.9649 0.0273 0.0000 -0.4005 -0.8385 0.0000 + -0.5532 -1.8931 0.0000 + 0.15000 2.19913E+01 -0.0010 0.1693 0.0000 0.9639 0.0293 0.0000 -0.3927 -0.8077 0.0000 + -0.5558 -1.9078 0.0000 + 0.20000 2.00864E+01 -0.0011 0.1683 0.0000 0.9629 0.0319 0.0000 -0.3862 -0.7779 0.0000 + -0.5589 -1.9247 0.0000 + 0.25000 1.84143E+01 -0.0011 0.1676 0.0000 0.9619 0.0353 0.0000 -0.3821 -0.7503 0.0000 + -0.5627 -1.9455 0.0000 + 0.30000 1.70989E+01 -0.0007 0.1677 0.0000 0.9612 0.0397 0.0000 -0.3825 -0.7283 0.0000 + -0.5676 -1.9723 0.0000 + 0.35000 1.60216E+01 0.0000 0.1685 0.0000 0.9609 0.0439 0.0000 -0.3875 -0.7148 0.0000 + -0.5733 -2.0035 0.0000 + 0.40000 1.50664E+01 0.0008 0.1698 0.0000 0.9609 0.0471 0.0000 -0.3941 -0.7066 0.0000 + -0.5791 -2.0360 0.0000 + 0.45000 1.42016E+01 0.0015 0.1714 0.0000 0.9611 0.0490 0.0000 -0.4005 -0.7004 0.0000 + -0.5849 -2.0689 0.0000 + 0.50000 1.34160E+01 0.0023 0.1731 0.0000 0.9612 0.0496 0.0000 -0.4063 -0.6951 0.0000 + -0.5907 -2.1021 0.0000 + + + Frequencies + + s (au) frequencies (cm^-1) + R -188.45565 3608.51 4657.17 + P 136.13618 3945.71 3812.58 1799.44 + * 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04 + + -0.80000 4592.96 3636.02 592.11 321.58 -407.90 + -0.75000 4574.20 3637.34 610.99 324.33 -418.50 + -0.70000 4551.33 3638.81 631.52 325.81 -429.36 + -0.65000 4523.49 3640.46 653.58 326.36 -444.33 + -0.60000 4489.58 3642.32 678.04 325.17 -458.70 + -0.55000 4448.18 3644.44 704.98 322.64 -473.18 + -0.50000 4397.19 3646.92 734.29 320.29 -486.90 + -0.45000 4333.03 3649.90 766.68 320.86 -497.36 + -0.40000 4246.84 3653.61 803.07 333.30 -497.27 + -0.35000 4110.92 3658.48 847.01 380.23 -462.10 + -0.30000 3833.32 3663.84 907.56 490.11 -305.58 + -0.25000 3677.76 3257.51 1001.78 641.19 400.54 + -0.20000 3688.68 2574.37 1123.91 756.76 679.01 + -0.15000 3700.91 2087.67 1235.44 814.92 814.36 + -0.10000 3713.45 1803.73 1325.52 850.38 818.02 + -0.05000 3726.14 1662.65 1390.58 815.61 768.69 + 0.05000 3752.33 1723.68 1385.96 636.27 558.11 + 0.10000 3766.70 1811.29 1401.55 521.98 426.22 + 0.15000 3782.50 1918.89 1467.71 374.32 271.48 + 0.20000 3800.63 2125.10 1577.88 121.18 -142.42 + 0.25000 3822.27 2619.64 1666.67 -326.71 -423.17 + 0.30000 3848.45 3303.61 1704.97 -414.37 -568.70 + 0.35000 3877.45 3635.67 1722.94 -439.29 -616.34 + 0.40000 3902.45 3729.62 1736.47 -430.99 -612.78 + 0.45000 3922.03 3768.58 1747.19 -412.41 -593.45 + 0.50000 3938.04 3791.19 1755.21 -391.85 -569.93 + drdy_NWChem has finished correctly, bye ! + + Task times cpu: 257.3s wall: 292.1s diff --git a/examples/dirdyvtst/oh3/oh3tr3.nw b/examples/dirdyvtst/oh3/oh3tr3.nw new file mode 100644 index 0000000000..d4cb003fbe --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr3.nw @@ -0,0 +1,93 @@ +title " OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs" + +start oh3 + +basis noprint + H library 3-21G + O library 3-21G +end + +basis sp + H library 6-31G* + O library 6-31G* +end + +scf + uhf + doublet + thresh 1.0e-6 +end + +dirdyvtst noautosym + theory scf + sptheory scf basis sp +*GENERAL + + TITLE + OH + H2 -> OH2 + H: Page-McIver LQA, single point calcs + + ATOMS + 1 O + 2 H + 3 H + 4 H + END + + SINGLEPOINT + +*REACT1 + + GEOM + 1 0.00000000E+00 0.00000000E+00 3.49927953E+01 + 2 0.00000000E+00 0.00000000E+00 3.31299679E+01 + END + + SPECIES LINRP + +*REACT2 + + GEOM + 3 0.00000000E+00 0.00000000E+00 -1.55841858E+02 + 4 0.00000000E+00 0.00000000E+00 -1.57230472E+02 + END + + SPECIES LINRP + +*PROD1 + + GEOM + 1 -1.84864199E-02 1.74609895E+01 0.0 + 2 -1.76443848E+00 1.79981786E+01 0.0 + 3 0.00000000E+00 1.56343590E+01 0.0 + END + + SPECIES NONLINRP + +*PROD2 + + GEOM + 4 1.91232984E+00 -1.73320453E+02 0.0 + END + + SPECIES ATOMIC + +*START + GEOM + 1 0.00000000E+00 5.60652774E-01 0.0 + 2 1.82745787E+00 2.80471026E-01 0.0 + 3 -7.90114349E-01 -1.46910012E+00 0.0 + 4 -1.03734352E+00 -3.29659309E+00 0.0 + END + SPECIES NONLINTS +*PATH + SCALEMASS 1.8020614 + SSTEP 0.05 + SSAVE 0.05 + SLP 0.50 + SLM -0.80 + INTEGRA LQA + +end + +task dirdyvtst + diff --git a/examples/dirdyvtst/oh3/oh3tr4.file30 b/examples/dirdyvtst/oh3/oh3tr4.file30 new file mode 100644 index 0000000000..9cd1e7752c --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr4.file30 @@ -0,0 +1,1018 @@ + OH + H2 -> OH2 + H: Page-McIver CLQA + 2 3 1 -2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + iop = 1, s,v= + -1.8845720687E+02 0.0000000000E+00 -7.6093188140E+01 + 1 + f matrix (packed)= + 6.2393197611E-03 + 1.7007914488E-02 4.6400028306E-02 + -2.1084768948E-12 -2.4876801005E-11 -2.7406952886E-07 + -2.4856248396E-02 -6.7781264726E-02 -1.6632222666E-11 9.9022506927E-02 + -6.7731247313E-02 -1.8484877736E-01 2.0976992574E-10 2.6992787586E-01 + 7.3640193183E-01 + 3.3087536197E-11 -1.2756640461E-11 1.1296735459E-06 -3.4067751655E-11 + -3.9084336945E-10 -4.5004076686E-06 + iop = 2, s,v= + -1.8845720687E+02 0.0000000000E+00 + 2 + f matrix (packed)= + 8.7656842667E-02 + 2.3904509576E-01 6.5188713551E-01 + 7.4443335824E-14 2.9777343970E-13 9.7058564920E-08 + -8.7656842676E-02 -2.3904459000E-01 4.2594750812E-20 8.7656842685E-02 + -2.3904560150E-01 -6.5188713551E-01 -1.5619294625E-20 2.3904509574E-01 + 6.5188713549E-01 + 3.9703124215E-13 7.9406248429E-13 -9.7073822999E-08 -2.2333009423E-13 + -4.9628904516E-13 9.7088806857E-08 + iop = 3, s,v= + 1.3613785394E+02 1.1029792380E-02 + 1 2 3 + f matrix (packed)= + 7.0874118402E-02 + 1.4558146549E-02 5.8788345812E-02 + 7.5320055162E-14 -9.9748304351E-14 1.4212248819E-06 + -2.3324774353E-01 -8.4330249874E-03 -1.0051235199E-15 9.6820905143E-01 + 2.6832440249E-02 -2.5027310448E-02 2.5564569382E-15 5.3577447461E-03 + 1.0384552676E-01 + -9.9661253607E-14 3.9864501442E-13 -6.4453017364E-06 7.9520181249E-13 + 1.2155045844E-13 -2.0742922525E-07 + -4.9094877195E-02 -4.9559078152E-02 7.5522069435E-16 -3.8986009364E-02 + -1.1225679488E-01 -1.6041561896E-15 2.3457054568E-01 + -8.4830944402E-02 -2.0918309579E-01 -1.3951441697E-15 2.8242809672E-02 + -4.1400312245E-03 2.7442037002E-15 3.0969897749E-01 8.3748520150E-01 + -8.9695128243E-13 9.9661253607E-13 -6.0811569092E-06 0.0000000000E+00 + -6.6999022112E-13 2.3596758682E-05 3.9632899333E-13 7.9546937528E-13 + 6.2939935986E-07 + iop = 4, s,v= + 1.3613785394E+02 0.0000000000E+00 + + saddle point, s,v= + 0.0000000000E+00 4.0755405273E-02 + 1 2 3 4 5 + f matrix (packed)= + 5.7772607597E-02 + -9.7803546647E-03 4.8263255357E-03 + 1.7414265227E-14 -3.5929598197E-14 6.2108462989E-04 + -2.1756594613E-01 1.7775159779E-02 4.2907592191E-14 8.8342231044E-01 + 4.4042771454E-02 -2.3194636275E-02 -7.7255997040E-14 -1.0324011374E-01 + 9.6999794733E-02 + 2.9898376082E-13 1.9932250721E-13 -5.3416548758E-04 1.4825742355E-12 + 1.6537359051E-13 4.6027581592E-04 + -1.0629211497E-02 3.1691466515E-02 4.0515583100E-14 -1.4911027167E-02 + -6.9803677714E-02 -2.0056474554E-13 5.9940679803E-02 + 1.6998757146E-02 7.0114343613E-02 1.5115744733E-13 4.6842016964E-02 + -8.3852240862E-03 -7.3442824778E-13 -1.5422471829E-01 -4.8052750792E-01 + -6.9762877524E-13 1.3952575505E-12 -4.1700888388E-03 -1.5881249686E-12 + -8.9332029482E-13 3.5899803219E-03 3.2153751676E-13 8.6600849356E-13 + 2.8041512118E-02 + -1.9214183007E-03 -1.0398553105E-02 -3.3293427311E-14 -1.5913941540E-03 + -2.4206672954E-03 2.9395741197E-13 -2.6762174390E-03 3.9684561929E-02 + -1.6150455666E-13 1.1922172085E-02 + -2.2057217606E-02 -6.6127261154E-02 4.7056076967E-14 -1.4078612489E-02 + 3.7870203882E-03 -1.9562160315E-13 9.7782888271E-02 2.0960927421E-01 + 1.1662447631E-14 4.1646849783E-03 5.0041979425E-02 + -3.9864501442E-13 3.9864501442E-13 2.2366081088E-03 -7.9406248429E-13 + -1.9851562107E-13 -1.9335718332E-03 9.9257810536E-14 3.9703124215E-12 + -1.5022664820E-02 1.9860649488E-13 -1.7515966589E-15 8.0460206612E-03 + begin points along reaction coordinate, ns= + 26 + s,v= + -8.0000000000E-01 9.4871420209E-03 + x= + 7.4579385083E-02 1.1844963459E+00 6.3742656263E-08 1.3860401740E+00 + 3.4557039662E-02 -2.3654771823E-07 -8.7810859920E-01 -1.8596032282E+00 + 2.4093441376E-08 -8.0504148286E-01 -2.8937591497E+00 -4.1484190489E-08 + dx= + -2.5070222929E-03 -6.7495669597E-03 1.6975688453E-09 -3.9328124156E-04 + -4.4389867636E-04 -3.4679762552E-09 8.5813485003E-03 1.4031582998E-02 + -8.7048852310E-09 1.7994267676E-03 1.3301290651E-02 5.4100741149E-09 + 1 2 3 4 5 + f matrix (packed)= + 5.1544353397E-02 + -8.6502278011E-03 6.8893026511E-03 + -9.5838286539E-09 4.3054463147E-10 -6.4846452165E-04 + -2.0500103646E-01 3.8026186306E-02 3.2620712326E-08 8.1915781779E-01 + 4.0409817343E-02 -1.2029363349E-02 -5.9734394419E-09 -1.5301685732E-01 + 4.3896858974E-02 + 3.7934062960E-08 -8.2788603369E-09 -9.6446404979E-05 -1.4175116008E-07 + 2.6921252996E-08 7.1150151213E-05 + -1.2980110878E-03 -2.2274916718E-03 1.1245463428E-09 -3.6159971028E-03 + -8.0861859092E-03 3.8477933143E-09 1.8478141859E-02 + -3.0863067251E-03 -5.0380718232E-03 1.6462302000E-10 1.5851280314E-03 + 4.6479091378E-04 5.1082586498E-12 -4.0658869054E-02 7.2088693451E-01 + 1.4862383089E-07 -1.7360830920E-07 1.7842061179E-03 -5.9870564377E-07 + 6.5002272589E-07 8.9700058035E-04 -1.9273863785E-08 1.4565373571E-07 + -1.0905054351E-02 + 9.6025965348E-04 -1.3526626205E-03 -1.6489173885E-10 1.1315504159E-03 + 1.8346317886E-04 -2.6085470781E-09 -9.6919804918E-03 5.1367761235E-02 + 4.4971283059E-09 4.7349405449E-03 + -2.8316689810E-03 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-2.2228096457E-01 1.0598477222E-02 -2.1903106758E-14 9.3101824195E-01 + 4.4341305244E-02 -2.6486514385E-02 1.2860995774E-13 -7.0079726006E-02 + 1.1023759291E-01 + -2.2922088329E-12 9.9661253607E-13 -1.6656849531E-03 4.3203234324E-13 + -3.4538968061E-13 2.5219558834E-03 + -4.6077673916E-02 -3.1522039302E-02 -3.3466187633E-14 -4.5104569485E-02 + -1.0700751165E-01 -3.6372940664E-14 2.1595327188E-01 + -6.2535247635E-02 -1.2790689233E-01 -1.1232096237E-14 3.2927316671E-02 + -7.7828171925E-03 2.2169346422E-13 2.1006929059E-01 4.7796759608E-01 + -1.9932250721E-13 -9.9661253607E-13 -3.2078957709E-03 4.7643749057E-12 + -7.9406248429E-13 4.2752868757E-03 -3.9844126631E-13 -7.5702251619E-14 + -4.0713628011E-03 + 4.0643990874E-05 -4.4781817495E-03 -4.2214276560E-14 -3.9115909448E-04 + 4.4631080995E-04 6.3646294286E-13 1.2717816320E-02 6.1411692234E-03 + -4.8458898395E-13 -1.2488575055E-02 + -7.2163883496E-03 -2.2934161583E-02 -2.4774946449E-14 -5.0279419130E-03 + 3.0416170711E-03 5.0915625687E-13 2.2524588762E-02 3.9404172266E-02 + -4.9320162830E-13 1.1252394150E-02 4.8919493886E-02 + -3.9864501442E-13 9.9444448146E-32 9.8484947778E-04 9.5724879308E-38 + -5.9554686322E-13 -1.6119616074E-04 1.2763317241E-37 -7.9406248429E-13 + 1.2571286757E-02 -1.9036582630E-13 4.1371993581E-14 -1.6333541259E-02 + s,v= + 3.0000000000E-01 2.7293190823E-02 + x= + -4.2383327901E-03 9.4341637621E-01 -5.1824368170E-13 1.3583703829E+00 + 5.5755671568E-02 1.2138115464E-12 -5.3958298938E-01 -1.0284484447E+00 + 1.1745793783E-12 -8.0190269189E-01 -2.7856963917E+00 -3.2380789733E-13 + dx= + -2.6447339830E-03 -2.3879059817E-03 1.0385350646E-12 6.2569491483E-04 + -4.9545536489E-03 -1.8118340449E-12 4.1511248279E-03 -1.6969995858E-02 + -2.5928135237E-12 5.7592911371E-03 3.1437507088E-02 2.6732386640E-13 + 1 2 3 4 5 + f matrix (packed)= + 6.9046676131E-02 + 1.0138972985E-02 5.1825703240E-02 + 1.8224328654E-13 -2.4034498779E-13 1.2703011324E-04 + -2.2450469505E-01 9.3790190551E-03 -1.9516463056E-13 9.4215248360E-01 + 4.3935258296E-02 -2.6916810347E-02 1.5566892460E-12 -6.6355907966E-02 + 1.0942370622E-01 + -2.0928863257E-12 -1.3952575505E-12 -1.4192166256E-03 -1.2186746381E-12 + -3.5177596628E-12 1.9270313086E-03 + -5.0800529814E-02 -4.6271969096E-02 -1.4121964812E-12 -4.7552681299E-02 + -1.0910469227E-01 -2.8898278003E-13 2.3883984904E-01 + -7.8799619867E-02 -1.6209453314E-01 -1.8885961308E-12 3.3046962600E-02 + -4.3374286215E-03 -8.4023982019E-13 2.7898535752E-01 6.3256908712E-01 + -6.9762877524E-13 1.7939025649E-12 7.2737958823E-05 -2.3821874530E-12 + -8.9332029482E-13 3.7929526341E-03 3.6724021069E-12 3.5029923457E-12 + -1.6292362903E-02 + 2.4575008729E-04 -3.4745262001E-03 2.4939689479E-13 -2.3654574377E-04 + 4.2790545598E-04 -1.3957987671E-13 1.1093277681E-02 1.9095137056E-03 + -9.8293497560E-13 -1.1835752956E-02 + -5.5004031869E-03 -1.7458798114E-02 1.2505582750E-12 -4.0518790320E-03 + 2.0994861693E-03 -7.2313526835E-14 1.4461023727E-02 1.7538154101E-02 + -5.4169780898E-12 1.1503913234E-02 4.9914849302E-02 + -8.9695128243E-13 1.7939025649E-12 8.4422131053E-04 7.9406248429E-13 + -8.9332029482E-13 -6.1726719438E-05 -6.2807813490E-30 -3.1762499372E-12 + 1.2204333535E-02 6.4482825303E-14 5.5142756875E-13 -1.5505821941E-02 + s,v= + 3.5000000000E-01 2.5584937031E-02 + x= + -3.3707747197E-04 9.4813289252E-01 -1.9917176258E-12 1.3579280103E+00 + 6.1915423080E-02 3.8415141175E-12 -5.4668306400E-01 -1.0094482086E+00 + 4.7941322782E-12 -8.0990209457E-01 -2.8296460721E+00 -7.0102692853E-13 + dx= + -2.9479605967E-03 -4.4344079913E-03 4.2151698043E-12 1.0344745174E-04 + -3.5748886367E-03 -6.8129320663E-12 6.3513004692E-03 -8.0205559211E-03 + -1.0975969611E-11 5.2893593943E-03 2.9261272041E-02 9.9647691164E-13 + 1 2 3 4 5 + f matrix (packed)= + 7.0472906623E-02 + 1.2319812866E-02 5.5341606328E-02 + 6.6449031334E-13 -4.2605700630E-13 -4.1436167190E-04 + -2.2672532140E-01 8.6717779495E-03 -2.7698979906E-13 9.5118273823E-01 + 4.3653630379E-02 -2.7094873792E-02 1.9121077865E-12 -6.4875292679E-02 + 1.0827344934E-01 + -1.2955962968E-12 2.1925475793E-12 -9.7182589286E-04 1.2185454661E-12 + -4.1008541422E-12 1.1669341589E-03 + -5.4354759152E-02 -5.4943566692E-02 -1.8064479566E-12 -4.7815261758E-02 + -1.0942169281E-01 4.5119765494E-12 2.5477710033E-01 + -8.8259441019E-02 -1.7935802249E-01 -3.7588616258E-14 3.3755769393E-02 + -1.8555568391E-03 -1.5874149633E-12 3.1801134520E-01 7.0969907874E-01 + 1.9932250721E-13 -1.1959350433E-12 1.8964454531E-03 -3.9703124215E-12 + -3.2755077476E-12 2.7133096965E-03 2.9290935582E-12 -7.8310384114E-13 + -2.1452726122E-02 + 3.3636404824E-04 -2.7881015533E-03 1.8200756231E-13 -1.6257692555E-04 + 3.8898863189E-04 -4.1048173266E-13 9.5778084873E-03 -1.4166190970E-04 + -5.9647908923E-13 -1.0755241146E-02 + -4.4476003502E-03 -1.4021602833E-02 5.0655368614E-13 -3.4361903196E-03 + 1.4863632273E-03 -1.3667263678E-13 1.0295178545E-02 6.6935034516E-03 + -3.1240638116E-12 1.0859664020E-02 4.7679498799E-02 + -2.9898376082E-13 -7.9729002884E-13 7.2978612752E-04 3.1762499372E-12 + 1.1910937264E-12 -2.5562464529E-06 1.7866405896E-12 -7.9406248429E-13 + 1.1179472474E-02 2.6501113418E-13 1.9117135927E-12 -1.4084243622E-02 + s,v= + 4.0000000000E-01 2.4059868014E-02 + x= + 4.1609573026E-03 9.5573969007E-01 -8.9170560359E-12 1.3579782031E+00 + 6.6524663836E-02 1.4995782021E-11 -5.5641570292E-01 -9.9838694238E-01 + 2.2970378370E-11 -8.1813895281E-01 -2.8756205956E+00 -2.4423263413E-12 + dx= + -2.6162073081E-03 -4.9312390097E-03 1.8970717718E-11 -1.1906498168E-04 + -2.1011126935E-03 -2.8605398059E-11 5.7572946984E-03 -5.1535274299E-03 + -5.1334736553E-11 4.7842363840E-03 2.6899746707E-02 4.3644485013E-12 + 1 2 3 4 5 + f matrix (packed)= + 7.1531587440E-02 + 1.3302955428E-02 5.6416896030E-02 + 1.2427750789E-12 -2.4641110436E-12 -6.4051112535E-04 + -2.2834339968E-01 8.4757707072E-03 -1.1240959758E-12 9.5697858526E-01 + 4.3571312898E-02 -2.7201812555E-02 7.6817979044E-12 -6.5068431915E-02 + 1.0737237749E-01 + -7.2752715133E-12 4.5844176660E-12 -5.3484556386E-04 1.2130069930E-11 + -1.7121389082E-11 5.6476670424E-04 + -5.6985065231E-02 -5.9120310282E-02 -7.8509193109E-12 -4.7160624382E-02 + -1.0885877157E-01 2.2347115270E-11 2.6587544819E-01 + -9.2798462001E-02 -1.8585174728E-01 3.5146214078E-12 3.4408918295E-02 + -1.1610455206E-04 -1.0046826105E-11 3.3645697546E-01 7.3950994753E-01 + 1.1959350433E-12 1.1959350433E-11 2.4499081641E-03 -5.5584373901E-12 + -9.6280076219E-12 1.5496626128E-03 7.7213813122E-12 -1.4108907366E-11 + -2.1373443284E-02 + 3.7337851559E-04 -2.3018069802E-03 6.5686216833E-13 -1.2485081444E-04 + 3.5307519757E-04 -1.7929131459E-12 8.3031892871E-03 -1.1598745310E-03 + -2.0307564894E-12 -9.6658065736E-03 + -3.7427962882E-03 -1.1703553285E-02 1.4431287785E-12 -2.9900006995E-03 + 1.0788570972E-03 -6.6843638333E-13 7.9242318263E-03 1.0087384299E-03 + -1.0450568488E-11 9.9765518055E-03 4.4537106951E-02 + -1.9932250721E-13 -3.7871276370E-12 6.3694204592E-04 3.9703124215E-12 + -5.9554686322E-13 3.3558702145E-05 5.9554686322E-13 2.3821874530E-12 + 1.0063211413E-02 1.5215633708E-12 7.4493037705E-12 -1.2634224567E-02 + s,v= + 4.5000000000E-01 2.2677377028E-02 + x= + 8.4980715804E-03 9.6463161302E-01 -4.3526682336E-11 1.3582028238E+00 + 6.9200178125E-02 6.6821567000E-11 -5.6570915263E-01 -9.8991620971E-01 + 1.1762859412E-10 -8.2634835187E-01 -2.9221905512E+00 -1.1048240825E-11 + dx= + -2.2192025070E-03 -4.9477500617E-03 9.2701509524E-11 -1.3716765074E-04 + -9.1448598419E-04 -1.3056888326E-10 4.6641125591E-03 -4.0116063785E-03 + -2.5877437448E-10 4.3139305177E-03 2.4636975798E-02 2.0038295743E-11 + 1 2 3 4 5 + f matrix (packed)= + 7.2324303009E-02 + 1.3845520102E-02 5.6790503099E-02 + 5.7540332002E-12 -9.7475671579E-12 -7.4324255884E-04 + -2.2937025384E-01 8.5647774674E-03 -4.7700936295E-12 9.6042502334E-01 + 4.3714038915E-02 -2.7337665260E-02 3.2712657592E-11 -6.6281733215E-02 + 1.0688729588E-01 + -3.4183809986E-11 2.8702441038E-11 -2.0222367945E-04 4.6354539644E-11 + -8.0967849806E-11 1.7596843561E-04 + -5.9131555971E-02 -6.1752697628E-02 -3.5536129609E-11 -4.6545301461E-02 + -1.0818528048E-01 1.1854555640E-10 2.7491327625E-01 + -9.5667278079E-02 -1.8902212077E-01 1.3164382922E-11 3.4868902037E-02 + 1.2137921157E-03 -3.8298641341E-11 3.4806282077E-01 7.5470926375E-01 + 6.2786589770E-12 3.9465856427E-11 2.6049739383E-03 -3.1762499372E-11 + -4.4765272551E-11 5.8936388713E-04 1.9960164437E-11 -5.4609444367E-11 + -1.9984091019E-02 + 3.8872757368E-04 -1.9217916659E-03 2.4473336498E-12 -9.5292388745E-05 + 3.2188956059E-04 -8.1670405963E-12 7.2010172386E-03 -1.7985043953E-03 + -6.9885164463E-12 -8.6543406435E-03 + -3.1778285140E-03 -9.8850186723E-03 3.4632290565E-12 -2.6032666945E-03 + 7.7859305149E-04 -3.1814710415E-12 6.1306731395E-03 -2.8928237813E-03 + -3.5306976454E-11 9.1325565633E-03 4.1494241513E-02 + -3.7871276370E-12 -5.5810302019E-12 5.5915049018E-04 2.8207622092E-30 + 9.9257810536E-14 5.5401136085E-05 3.5732811792E-12 -1.4293124717E-11 + 9.0152312733E-03 6.2513922883E-12 3.1998851431E-11 -1.1298180284E-02 + s,v= + 5.0000000000E-01 2.1421472375E-02 + x= + 1.2555845810E-02 9.7431394299E-01 -2.3013749345E-10 1.3584091048E+00 + 7.0109889780E-02 3.2758741637E-10 -5.7393650038E-01 -9.8249995252E-01 + 6.4421347632E-10 -8.3449267615E-01 -2.9690890581E+00 -5.4977437396E-11 + dx= + -1.8856048005E-03 -4.8149801618E-03 4.9011799548E-10 -9.2489037216E-05 + -5.0928569353E-05 -6.5620179054E-10 3.7191217985E-03 -3.2775348701E-03 + -1.3947709040E-09 3.8852536447E-03 2.2510417162E-02 9.8436984773E-11 + 1 2 3 4 5 + f matrix (packed)= + 7.2936833599E-02 + 1.4181989948E-02 5.6956503591E-02 + 2.0732147205E-11 -1.2495138564E-10 -7.9102367255E-04 + -2.2998757468E-01 8.9099657129E-03 -3.4217770833E-11 9.6249091740E-01 + 4.4083845772E-02 -2.7515555553E-02 1.5779688438E-10 -6.8307029496E-02 + 1.0677375038E-01 + -1.8626688298E-10 1.2457656701E-10 3.3474991026E-05 3.3123415746E-10 + -4.1699510002E-10 -7.6680861622E-05 + -6.0957192542E-02 -6.3747345129E-02 -3.2543013534E-12 -4.6178571317E-02 + -1.0760777127E-01 7.1705546085E-10 2.8278498209E-01 + -9.7876958081E-02 -1.9100880237E-01 5.7471198857E-10 3.5211130699E-02 + 2.2821768122E-03 1.2898970833E-10 3.5693237712E-01 7.6447527568E-01 + 2.3221072090E-11 1.8835976931E-10 2.6272478925E-03 -1.5087187202E-10 + -2.2114640187E-10 -1.0921590543E-04 -3.4438051215E-10 -1.4881091055E-09 + -1.8414582331E-02 + 3.9143434821E-04 -1.6140100306E-03 1.0716154580E-11 -6.8675907385E-05 + 2.9422036080E-04 -4.0033408553E-11 6.2351957980E-03 -2.2297740609E-03 + -2.8992763748E-11 -7.7259189360E-03 + -2.6991371429E-03 -8.3848365826E-03 5.6882537234E-11 -2.2545233180E-03 + 5.5188396488E-04 -1.5590686732E-13 4.6428056858E-03 -5.8377342748E-03 + -3.9226142726E-10 8.3650095451E-03 3.8689424562E-02 + -1.0663754136E-11 -3.9665178935E-11 4.9201409867E-04 -2.1439687076E-11 + 2.0844140213E-12 6.9321424468E-05 1.6675312170E-11 -3.9703124215E-11 + 8.0541263786E-03 3.0488026039E-11 1.8047455756E-10 -1.0083537223E-02 + option for fitting potential in reactant valley, ifitvr,s,v= + 0 -1.88457E+02 0.00000E+00 + option for fitting potential in product valley, ifitvp,s,v= + 0 1.36138E+02 1.10298E-02 diff --git a/examples/dirdyvtst/oh3/oh3tr4.log b/examples/dirdyvtst/oh3/oh3tr4.log new file mode 100644 index 0000000000..6df6b16c9d --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr4.log @@ -0,0 +1,710 @@ + argument 1 = ./oh3tr4.nw + + + + + Northwest Computational Chemistry Package (NWChem) 4.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = pitb + program = /usr/users/windus/nwchem/bin/DECOSF/nwchem + date = Tue May 1 15:20:09 2001 + + compiled = Tue May 1 13:19:17 PDT 2001 + source = /usr/users/windus/nwchem + nwchem branch = Development + input = ./oh3tr4.nw + prefix = oh3. + data base = ./oh3.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 47382524 doubles = 361.5 Mbytes + stack = 15794169 doubles = 120.5 Mbytes + global = 63176714 doubles = 482.0 Mbytes (within heap+stack) + total = 63176693 doubles = 482.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + OH + H2 -> OH2 + H: Page-McIver CLQA + ------------------------------------ + + + + DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code + + This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients + hessians at the reactant, product, and saddle point geometries, and along the minimum energy path. + Cartesian geometries for the reactants, products, and saddle points need to be input to this code; + optimization for these geometries is not performed in the code. Points along the minimum energy path + are calculated here. + + Options, lgs= + 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 + + Note that only lgs 1,2,6,8,27,31,38,39 are used. + + lgs( 1)= 1, saddle point; MEP started along unbound eigenvector + lgs( 2)= 0, frequencies and eigenvectors at save points along MEP are not printed + lgs( 6)= 1, 2, reactants, 2, products + lgs( 8)= 0, no restart + lgs(27)= 0, use original direction of unbound eigenvector at saddle point + lgs(31)= 3, MEP calculation uses Page-McIver CLQA algorithm + lgs(38)= 0, No electronic structure files saved + lgs(39)= 0, No single point calculation performed + + + Title: + OH + H2 -> OH2 + H: Page-McIver CLQA + + + Number of atoms = 4 + + + Masses + amu a.u. kg + Mass of atom 1 15.994910 29156.241512 2.655539E-26 + Mass of atom 2 1.007825 1837.108749 1.673231E-27 + Mass of atom 3 1.007825 1837.108749 1.673231E-27 + Mass of atom 4 1.007825 1837.108749 1.673231E-27 + Forward reduced mass 1.802061 3284.878589 2.991854E-27 + + + Reactants + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.00000 34.99280 + 2 0.00000 0.00000 33.12997 + 3 0.00000 0.00000 -155.84186 + 4 0.00000 0.00000 -157.23047 + + Species 1 consists of atom(s): 1 2 + icode= 3 + + Species 2 consists of atom(s): 3 4 + icode= 3 + + + Products + + Input geometry (cartesian coordinates in au) + atom x y z + 1 -0.01849 17.46099 0.00000 + 2 -1.76444 17.99818 0.00000 + 3 0.00000 15.63436 0.00000 + 4 1.91233 -173.32045 0.00000 + + Species 3 consists of atom(s): 1 2 3 + icode= 4 + + Species 4 consists of atom(s): 4 + icode= 1 + + + Saddle point or starting geometry on MEP + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.56065 0.00000 + 2 1.82746 0.28047 0.00000 + 3 -0.79011 -1.46910 0.00000 + 4 -1.03734 -3.29659 0.00000 + icode= 4 + + Mass scaled coordinates, rotated so principle axes are aligned + + Reactants + atom x y z + 1 20.92187 57.05491 0.00000 + 2 4.77211 13.01377 0.00000 + 3 -43.88165 -119.66729 0.00000 + 4 -44.23917 -120.64226 0.00000 + + Products + atom x y z + 1 10.16588 28.56869 0.00000 + 2 3.91667 7.11340 0.00000 + 3 2.08218 5.88837 0.00000 + 4 -46.49775 -126.81391 0.00000 + + Saddle point or starting geometry on MEP + atom x y z + 1 0.00000 0.97365 0.00000 + 2 1.36664 0.03487 0.00000 + 3 -0.59088 -1.27352 0.00000 + 4 -0.77577 -2.64019 0.00000 + + + Parameters for MEP calculation + + Step size, dels= 0.050000 + Interval for saving Hessian data, delsv = 0.050000 + Interval for computing Hessian data, delhss = 0.050000 + Path also stopped if s .gt. 0.500000 or s .lt. -0.800000 + + + ********** Reactants + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 2.092187E+01 5.705491E+01 0.000000E+00 + 2 4.772114E+00 1.301377E+01 0.000000E+00 + 3 -4.388165E+01 -1.196673E+02 0.000000E+00 + 4 -4.423917E+01 -1.206423E+02 0.000000E+00 + + Potential energy= -7.6093188140E+01 Hartree= -4.77492E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 -1.975499E-09 -2.292748E-09 1.610264E-16 + 2 7.864620E-09 9.119177E-09 -6.414983E-16 + 3 -5.045069E-08 -1.375814E-07 3.815334E-25 + 4 5.045608E-08 1.375960E-07 -3.760302E-25 + + Reactant species 1 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.887988 0.000083 0.000000 0.000000 -0.000005 -0.000008 + Frequencies (cm^-1)= 3608.513118 34.888041 0.361961 -0.101866 -8.375168 -10.511489 + Eigenvectors= + 1 0.083771 -0.315174 0.000013 -0.910652 -0.000017 -0.253694 + 2 0.228597 -0.182472 -0.000002 0.333823 -0.000015 -0.896108 + 3 0.000000 -0.000001 -0.970024 -0.000009 -0.243009 0.000003 + 4 -0.333837 0.847760 0.000003 -0.228579 -0.000012 -0.342941 + 5 -0.910647 -0.385581 -0.000001 0.083822 -0.000001 -0.122565 + 6 0.000000 0.000001 -0.243009 -0.000016 0.970024 -0.000022 + + + Reactant species 2 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.479088 0.000000 0.000000 0.000000 0.000000 -0.000001 + Frequencies (cm^-1)= 4657.166213 2.133961 1.687293 -0.001423 -0.004252 -3.475294 + Eigenvectors= + 1 0.243443 0.139916 0.000000 0.008477 -0.663821 0.693129 + 2 0.663879 -0.693115 0.000000 -0.003109 0.243445 0.139933 + 3 0.000000 -0.000001 0.707052 0.707104 0.009030 0.000000 + 4 -0.243442 -0.554862 0.000000 0.008477 -0.663814 -0.438342 + 5 -0.663879 -0.438342 0.000000 -0.003109 0.243441 0.554840 + 6 0.000000 0.000000 -0.707162 0.706994 0.009029 0.000000 + + + + ********** Products + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 1.016588E+01 2.856869E+01 0.000000E+00 + 2 3.916671E+00 7.113400E+00 0.000000E+00 + 3 2.082176E+00 5.888366E+00 0.000000E+00 + 4 -4.649775E+01 -1.268139E+02 0.000000E+00 + + Potential energy= -7.6082158347E+01 Hartree= -4.77423E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 -6.908699E-08 1.043109E-07 1.013110E-16 + 2 3.087793E-07 -9.026795E-08 -4.912351E-16 + 3 -3.354998E-08 -3.252866E-07 8.763152E-17 + 4 -4.367466E-17 2.077537E-16 -3.030444E-33 + + Product species 1 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.061696 0.991264 0.220814 0.000027 0.000002 0.000000 + Frequencies (cm^-1)= 3945.705908 3812.583795 1799.444390 19.857418 5.347201 -0.924814 + Eigenvectors= + 1 -0.229143 0.098705 0.157372 0.000000 0.951582 -0.085790 + 2 -0.152980 -0.147892 -0.235655 0.000000 0.061330 0.580283 + 3 0.000000 0.000000 0.000000 -0.328416 0.000000 0.000000 + 4 0.679243 -0.694686 -0.000915 0.000000 0.236013 0.000359 + 5 -0.028760 -0.038099 0.678080 0.000000 -0.051858 0.662728 + 6 0.000000 0.000000 0.000000 0.663503 0.000000 0.000000 + 7 0.233619 0.301455 -0.626048 0.000000 0.175653 0.464397 + 8 0.638212 0.627272 0.260714 0.000000 0.038536 -0.032218 + 9 0.000000 0.000000 0.000000 0.672240 0.000000 0.000000 + + + m= 7 8 9 + Eigenvalues (au)= -0.000002 -0.000004 -0.000023 + Frequencies (cm^-1)= -4.923029 -7.352896 -18.521674 + Eigenvectors= + 1 0.000000 -0.010771 0.000000 + 2 0.000000 -0.747463 0.000000 + 3 -0.944422 0.000000 -0.014510 + 4 0.000000 0.018364 0.000000 + 5 0.000000 0.309889 0.000000 + 6 -0.219741 0.000000 -0.715177 + 7 0.000000 0.464858 0.000000 + 8 0.000000 -0.358777 0.000000 + 9 -0.244503 0.000000 0.698793 + + + Product species 2 is an atom + + + ********** Saddle point or starting point + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 -1.578765E-10 9.736531E-01 0.000000E+00 + 2 1.366643E+00 3.487198E-02 0.000000E+00 + 3 -5.908779E-01 -1.273525E+00 0.000000E+00 + 4 -7.757653E-01 -2.640194E+00 0.000000E+00 + + Potential energy= -7.6052432735E+01 Hartree= -4.77236E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 1.534000E-07 8.038434E-09 -3.513375E-16 + 2 -5.802160E-07 5.128526E-08 6.253822E-16 + 3 -1.007489E-07 -1.388852E-07 9.200718E-16 + 4 6.984871E-08 5.557634E-08 -1.457930E-16 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.953559 0.186385 0.133515 0.037170 0.031246 -0.620332 + Frequencies (cm^-1)= 3739.369666 1653.216787 1399.229438 738.282717 676.896281 -3016.038647 + Eigenvectors= + 1 0.239322 -0.151868 -0.002846 0.000000 0.006979 -0.043261 + 2 -0.025991 -0.008863 0.362732 0.000000 -0.068989 -0.147808 + 3 0.000000 0.000000 0.000000 0.129200 0.000000 0.000000 + 4 -0.961502 -0.093006 -0.065920 0.000000 0.092196 -0.030781 + 5 0.128561 -0.479717 -0.461607 0.000000 0.579049 0.030567 + 6 0.000000 0.000000 0.000000 -0.111328 0.000000 0.000000 + 7 0.008114 0.686725 0.214277 0.000000 0.481148 0.258288 + 8 -0.030689 -0.001233 -0.265255 0.000000 -0.231358 0.891021 + 9 0.000000 0.000000 0.000000 -0.868554 0.000000 0.000000 + 10 -0.000200 0.011211 -0.136815 0.000000 -0.600982 -0.055164 + 11 0.005338 0.516102 -0.718330 0.000000 -0.072005 -0.332755 + 12 0.000000 0.000000 0.000000 0.465324 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000008 0.000003 0.000001 -0.000011 -0.000012 0.000036 + Frequencies (cm^-1)= 11.044150 6.817330 3.384756 -12.412680 -13.378427 22.893071 + Eigenvectors= + 1 0.000000 -0.206962 0.000000 0.000000 0.544513 -0.760529 + 2 0.000000 0.091805 0.000000 0.000000 -0.729928 -0.547578 + 3 0.153685 0.000000 -0.964436 -0.171906 0.000000 0.000000 + 4 0.000000 0.007172 0.000000 0.000000 0.138836 -0.183697 + 5 0.000000 0.408724 0.000000 0.000000 -0.169414 -0.090969 + 6 -0.702670 0.000000 -0.244334 0.658910 0.000000 0.000000 + 7 0.000000 0.376454 0.000000 0.000000 0.151939 -0.139317 + 8 0.000000 -0.143704 0.000000 0.000000 -0.189156 -0.157548 + 9 0.412434 0.000000 -0.096495 0.257294 0.000000 0.000000 + 10 0.000000 0.762151 0.000000 0.000000 0.165524 -0.093061 + 11 0.000000 -0.195931 0.000000 0.000000 -0.190974 -0.163836 + 12 0.559047 0.000000 0.029212 0.685628 0.000000 0.000000 + + + + Set up to take first step off saddle point + + Vector for initial step off saddle point= + -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + + Second order correction for vector= + 0.0882 0.1333 0.0000 0.0127 0.1659 0.0000 -0.2221 -0.1338 0.0000 + -0.1416 -0.5637 0.0000 + + + ********** Calculate points along reaction path + + dels= 5.00000E-02 + delsv= 5.00000E-02 + delhss= 5.00000E-02 + dir= 1.00000E+00 + slm= -8.00000E-01 + slp= 5.00000E-01 + + Path followed using Page-McIver CLQA algorithm + + Take step from saddle point in reactant direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + 0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + -0.05000 3.99988E-02 x= 0.0023 0.9812 0.0000 1.3682 0.0336 0.0000 -0.6041 -1.3182 0.0000 + -0.7732 -2.6243 0.0000 + 2.95474E-02 dx= -0.0478 -0.1557 0.0000 -0.0315 0.0230 0.0000 0.2695 0.8981 0.0000 + -0.0474 -0.3009 0.0000 + -0.10000 3.79311E-02 x= 0.0046 0.9890 0.0000 1.3698 0.0324 0.0000 -0.6175 -1.3631 0.0000 + -0.7708 -2.6091 0.0000 + 5.14549E-02 dx= -0.0544 -0.1691 0.0000 -0.0311 0.0162 0.0000 0.2849 0.9069 0.0000 + -0.0371 -0.2495 0.0000 + -0.15000 3.50528E-02 x= 0.0074 0.9976 0.0000 1.3714 0.0316 0.0000 -0.6318 -1.4085 0.0000 + -0.7691 -2.5972 0.0000 + 6.16689E-02 dx= -0.0630 -0.1908 0.0000 -0.0320 0.0116 0.0000 0.3058 0.9147 0.0000 + -0.0228 -0.1664 0.0000 + -0.20000 3.19600E-02 x= 0.0107 1.0075 0.0000 1.3730 0.0311 0.0000 -0.6474 -1.4543 0.0000 + -0.7682 -2.5903 0.0000 + 6.05623E-02 dx= -0.0761 -0.2256 0.0000 -0.0330 0.0084 0.0000 0.3374 0.9099 0.0000 + -0.0012 -0.0194 0.0000 + -0.25000 2.91043E-02 x= 0.0147 1.0193 0.0000 1.3746 0.0307 0.0000 -0.6647 -1.4993 0.0000 + -0.7686 -2.5924 0.0000 + 5.35847E-02 dx= -0.0925 -0.2695 0.0000 -0.0326 0.0059 0.0000 0.3734 0.8560 0.0000 + 0.0279 0.2116 0.0000 + -0.30000 2.65826E-02 x= 0.0196 1.0333 0.0000 1.3762 0.0305 0.0000 -0.6836 -1.5405 0.0000 + -0.7705 -2.6064 0.0000 + 4.80204E-02 dx= -0.1039 -0.2973 0.0000 -0.0288 0.0034 0.0000 0.3902 0.7449 0.0000 + 0.0526 0.4360 0.0000 + -0.35000 2.42695E-02 x= 0.0248 1.0483 0.0000 1.3775 0.0304 0.0000 -0.7031 -1.5765 0.0000 + -0.7734 -2.6300 0.0000 + 4.47336E-02 dx= -0.1078 -0.3038 0.0000 -0.0240 0.0009 0.0000 0.3908 0.6657 0.0000 + 0.0628 0.5438 0.0000 + -0.40000 2.21046E-02 x= 0.0302 1.0635 0.0000 1.3787 0.0304 0.0000 -0.7226 -1.6094 0.0000 + -0.7766 -2.6577 0.0000 + 4.18858E-02 dx= -0.1092 -0.3043 0.0000 -0.0208 -0.0014 0.0000 0.3903 0.6365 0.0000 + 0.0657 0.5773 0.0000 + -0.45000 2.00804E-02 x= 0.0357 1.0787 0.0000 1.3797 0.0305 0.0000 -0.7421 -1.6413 0.0000 + -0.7799 -2.6865 0.0000 + 3.90933E-02 dx= -0.1100 -0.3040 0.0000 -0.0191 -0.0036 0.0000 0.3903 0.6268 0.0000 + 0.0668 0.5878 0.0000 + -0.50000 1.81942E-02 x= 0.0412 1.0939 0.0000 1.3807 0.0307 0.0000 -0.7617 -1.6727 0.0000 + -0.7832 -2.7158 0.0000 + 3.63695E-02 dx= -0.1105 -0.3035 0.0000 -0.0182 -0.0058 0.0000 0.3904 0.6229 0.0000 + 0.0678 0.5919 0.0000 + -0.55000 1.64419E-02 x= 0.0467 1.1090 0.0000 1.3816 0.0311 0.0000 -0.7812 -1.7039 0.0000 + -0.7866 -2.7453 0.0000 + 3.37415E-02 dx= -0.1108 -0.3030 0.0000 -0.0177 -0.0081 0.0000 0.3902 0.6212 0.0000 + 0.0690 0.5938 0.0000 + -0.60000 1.48181E-02 x= 0.0523 1.1242 0.0000 1.3825 0.0316 0.0000 -0.8007 -1.7351 0.0000 + -0.7901 -2.7749 0.0000 + 3.12266E-02 dx= -0.1111 -0.3025 0.0000 -0.0174 -0.0104 0.0000 0.3897 0.6207 0.0000 + 0.0704 0.5947 0.0000 + -0.65000 1.33171E-02 x= 0.0579 1.1393 0.0000 1.3834 0.0321 0.0000 -0.8202 -1.7662 0.0000 + -0.7937 -2.8046 0.0000 + 2.88344E-02 dx= -0.1114 -0.3020 0.0000 -0.0173 -0.0127 0.0000 0.3888 0.6211 0.0000 + 0.0722 0.5948 0.0000 + -0.70000 1.19326E-02 x= 0.0634 1.1544 0.0000 1.3843 0.0328 0.0000 -0.8396 -1.7973 0.0000 + -0.7973 -2.8343 0.0000 + 2.65692E-02 dx= -0.1116 -0.3016 0.0000 -0.0173 -0.0150 0.0000 0.3873 0.6221 0.0000 + 0.0744 0.5945 0.0000 + -0.75000 1.06581E-02 x= 0.0690 1.1694 0.0000 1.3851 0.0336 0.0000 -0.8589 -1.8284 0.0000 + -0.8011 -2.8640 0.0000 + 2.44330E-02 dx= -0.1117 -0.3013 0.0000 -0.0174 -0.0174 0.0000 0.3853 0.6237 0.0000 + 0.0770 0.5939 0.0000 + -0.80000 9.48714E-03 x= 0.0746 1.1845 0.0000 1.3860 0.0346 0.0000 -0.8781 -1.8596 0.0000 + -0.8050 -2.8938 0.0000 + 2.24250E-02 dx= -0.1118 -0.3010 0.0000 -0.0175 -0.0198 0.0000 0.3827 0.6257 0.0000 + 0.0802 0.5931 0.0000 + + Take step from saddle point in product direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + 0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + 0.05000 3.99961E-02 x= -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000 + -0.7787 -2.6575 0.0000 + 2.96903E-02 dx= 0.0386 0.1413 0.0000 0.0301 -0.0397 0.0000 -0.2461 -0.8840 0.0000 + 0.0621 0.3607 0.0000 + 0.10000 3.79187E-02 x= -0.0040 0.9593 0.0000 1.3636 0.0386 0.0000 -0.5659 -1.1849 0.0000 + -0.7818 -2.6755 0.0000 + 5.16105E-02 dx= 0.0317 0.1327 0.0000 0.0303 -0.0521 0.0000 -0.2270 -0.8738 0.0000 + 0.0704 0.3973 0.0000 + 0.15000 3.50454E-02 x= -0.0055 0.9528 0.0000 1.3622 0.0413 0.0000 -0.5547 -1.1414 0.0000 + -0.7854 -2.6957 0.0000 + 6.11416E-02 dx= 0.0219 0.1186 0.0000 0.0297 -0.0671 0.0000 -0.1982 -0.8554 0.0000 + 0.0813 0.4499 0.0000 + 0.20000 3.20168E-02 x= -0.0065 0.9472 0.0000 1.3607 0.0448 0.0000 -0.5453 -1.0990 0.0000 + -0.7897 -2.7192 0.0000 + 5.82039E-02 dx= 0.0044 0.0910 0.0000 0.0292 -0.0883 0.0000 -0.1455 -0.8132 0.0000 + 0.0987 0.5392 0.0000 + 0.25000 2.93677E-02 x= -0.0063 0.9434 0.0000 1.3594 0.0496 0.0000 -0.5393 -1.0598 0.0000 + -0.7950 -2.7483 0.0000 + 4.71601E-02 dx= -0.0280 0.0324 0.0000 0.0267 -0.1173 0.0000 -0.0418 -0.7009 0.0000 + 0.1268 0.6890 0.0000 + 0.30000 2.72932E-02 x= -0.0042 0.9434 0.0000 1.3584 0.0558 0.0000 -0.5396 -1.0284 0.0000 + -0.8019 -2.7857 0.0000 + 3.69369E-02 dx= -0.0716 -0.0646 0.0000 0.0169 -0.1341 0.0000 0.1124 -0.4594 0.0000 + 0.1559 0.8511 0.0000 + 0.35000 2.55849E-02 x= -0.0003 0.9481 0.0000 1.3579 0.0619 0.0000 -0.5467 -1.0094 0.0000 + -0.8099 -2.8296 0.0000 + 3.20938E-02 dx= -0.0919 -0.1382 0.0000 0.0032 -0.1114 0.0000 0.1979 -0.2499 0.0000 + 0.1648 0.9117 0.0000 + 0.40000 2.40599E-02 x= 0.0042 0.9557 0.0000 1.3580 0.0665 0.0000 -0.5564 -0.9984 0.0000 + -0.8181 -2.8756 0.0000 + 2.90135E-02 dx= -0.0902 -0.1700 0.0000 -0.0041 -0.0724 0.0000 0.1984 -0.1776 0.0000 + 0.1649 0.9271 0.0000 + 0.45000 2.26774E-02 x= 0.0085 0.9646 0.0000 1.3582 0.0692 0.0000 -0.5657 -0.9899 0.0000 + -0.8263 -2.9222 0.0000 + 2.63381E-02 dx= -0.0843 -0.1879 0.0000 -0.0052 -0.0347 0.0000 0.1771 -0.1523 0.0000 + 0.1638 0.9354 0.0000 + 0.50000 2.14215E-02 x= 0.0126 0.9743 0.0000 1.3584 0.0701 0.0000 -0.5739 -0.9825 0.0000 + -0.8345 -2.9691 0.0000 + 2.39403E-02 dx= -0.0788 -0.2011 0.0000 -0.0039 -0.0021 0.0000 0.1553 -0.1369 0.0000 + 0.1623 0.9403 0.0000 + + + Sort data in file 30 so points along MEP have the reaction coordinate in ascending order. + Also calculate the values of the reaction coordinate at the reactant and product geometries + and shift energies so reactant v is zero. + + Summary of sorted data (all units are atomic) + R = reactants, P = products, * = saddle point or starting geometry + + s V x (mass weighted) + R -188.45721 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000 + -44.2392-120.6423 0.0000 + P 136.13785 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000 + -46.4977-126.8139 0.0000 + * 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + + -0.80000 9.48714E-03 0.0746 1.1845 0.0000 1.3860 0.0346 0.0000 -0.8781 -1.8596 0.0000 + -0.8050 -2.8938 0.0000 + -0.75000 1.06581E-02 0.0690 1.1694 0.0000 1.3851 0.0336 0.0000 -0.8589 -1.8284 0.0000 + -0.8011 -2.8640 0.0000 + -0.70000 1.19326E-02 0.0634 1.1544 0.0000 1.3843 0.0328 0.0000 -0.8396 -1.7973 0.0000 + -0.7973 -2.8343 0.0000 + -0.65000 1.33171E-02 0.0579 1.1393 0.0000 1.3834 0.0321 0.0000 -0.8202 -1.7662 0.0000 + -0.7937 -2.8046 0.0000 + -0.60000 1.48181E-02 0.0523 1.1242 0.0000 1.3825 0.0316 0.0000 -0.8007 -1.7351 0.0000 + -0.7901 -2.7749 0.0000 + -0.55000 1.64419E-02 0.0467 1.1090 0.0000 1.3816 0.0311 0.0000 -0.7812 -1.7039 0.0000 + -0.7866 -2.7453 0.0000 + -0.50000 1.81942E-02 0.0412 1.0939 0.0000 1.3807 0.0307 0.0000 -0.7617 -1.6727 0.0000 + -0.7832 -2.7158 0.0000 + -0.45000 2.00804E-02 0.0357 1.0787 0.0000 1.3797 0.0305 0.0000 -0.7421 -1.6413 0.0000 + -0.7799 -2.6865 0.0000 + -0.40000 2.21046E-02 0.0302 1.0635 0.0000 1.3787 0.0304 0.0000 -0.7226 -1.6094 0.0000 + -0.7766 -2.6577 0.0000 + -0.35000 2.42695E-02 0.0248 1.0483 0.0000 1.3775 0.0304 0.0000 -0.7031 -1.5765 0.0000 + -0.7734 -2.6300 0.0000 + -0.30000 2.65826E-02 0.0196 1.0333 0.0000 1.3762 0.0305 0.0000 -0.6836 -1.5405 0.0000 + -0.7705 -2.6064 0.0000 + -0.25000 2.91043E-02 0.0147 1.0193 0.0000 1.3746 0.0307 0.0000 -0.6647 -1.4993 0.0000 + -0.7686 -2.5924 0.0000 + -0.20000 3.19600E-02 0.0107 1.0075 0.0000 1.3730 0.0311 0.0000 -0.6474 -1.4543 0.0000 + -0.7682 -2.5903 0.0000 + -0.15000 3.50528E-02 0.0074 0.9976 0.0000 1.3714 0.0316 0.0000 -0.6318 -1.4085 0.0000 + -0.7691 -2.5972 0.0000 + -0.10000 3.79311E-02 0.0046 0.9890 0.0000 1.3698 0.0324 0.0000 -0.6175 -1.3631 0.0000 + -0.7708 -2.6091 0.0000 + -0.05000 3.99988E-02 0.0023 0.9812 0.0000 1.3682 0.0336 0.0000 -0.6041 -1.3182 0.0000 + -0.7732 -2.6243 0.0000 + 0.05000 3.99961E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000 + -0.7787 -2.6575 0.0000 + 0.10000 3.79187E-02 -0.0040 0.9593 0.0000 1.3636 0.0386 0.0000 -0.5659 -1.1849 0.0000 + -0.7818 -2.6755 0.0000 + 0.15000 3.50454E-02 -0.0055 0.9528 0.0000 1.3622 0.0413 0.0000 -0.5547 -1.1414 0.0000 + -0.7854 -2.6957 0.0000 + 0.20000 3.20168E-02 -0.0065 0.9472 0.0000 1.3607 0.0448 0.0000 -0.5453 -1.0990 0.0000 + -0.7897 -2.7192 0.0000 + 0.25000 2.93677E-02 -0.0063 0.9434 0.0000 1.3594 0.0496 0.0000 -0.5393 -1.0598 0.0000 + -0.7950 -2.7483 0.0000 + 0.30000 2.72932E-02 -0.0042 0.9434 0.0000 1.3584 0.0558 0.0000 -0.5396 -1.0284 0.0000 + -0.8019 -2.7857 0.0000 + 0.35000 2.55849E-02 -0.0003 0.9481 0.0000 1.3579 0.0619 0.0000 -0.5467 -1.0094 0.0000 + -0.8099 -2.8296 0.0000 + 0.40000 2.40599E-02 0.0042 0.9557 0.0000 1.3580 0.0665 0.0000 -0.5564 -0.9984 0.0000 + -0.8181 -2.8756 0.0000 + 0.45000 2.26774E-02 0.0085 0.9646 0.0000 1.3582 0.0692 0.0000 -0.5657 -0.9899 0.0000 + -0.8263 -2.9222 0.0000 + 0.50000 2.14215E-02 0.0126 0.9743 0.0000 1.3584 0.0701 0.0000 -0.5739 -0.9825 0.0000 + -0.8345 -2.9691 0.0000 + + + Summary of MEP data + R = reactants, P = products, * = saddle point or starting geometry + + Cartesian coordinates, x + + s (au) V (kcal/mol) x (Angstroms) + R -188.45721 0.00000E+00 + P 136.13785 6.92130E+00 + * 0.00000 2.55744E+01 0.0000 0.1729 0.0000 0.9670 0.0247 0.0000 -0.4181 -0.9012 0.0000 + -0.5489 -1.8682 0.0000 + -0.80000 5.95327E+00 0.0132 0.2104 0.0000 0.9808 0.0245 0.0000 -0.6214 -1.3159 0.0000 + -0.5697 -2.0477 0.0000 + -0.75000 6.68803E+00 0.0123 0.2077 0.0000 0.9801 0.0238 0.0000 -0.6078 -1.2938 0.0000 + -0.5669 -2.0266 0.0000 + -0.70000 7.48781E+00 0.0113 0.2050 0.0000 0.9795 0.0232 0.0000 -0.5941 -1.2718 0.0000 + -0.5642 -2.0056 0.0000 + -0.65000 8.35663E+00 0.0103 0.2024 0.0000 0.9789 0.0227 0.0000 -0.5804 -1.2498 0.0000 + -0.5616 -1.9846 0.0000 + -0.60000 9.29853E+00 0.0093 0.1997 0.0000 0.9783 0.0223 0.0000 -0.5666 -1.2278 0.0000 + -0.5591 -1.9636 0.0000 + -0.55000 1.03174E+01 0.0083 0.1970 0.0000 0.9776 0.0220 0.0000 -0.5528 -1.2057 0.0000 + -0.5566 -1.9426 0.0000 + -0.50000 1.14170E+01 0.0073 0.1943 0.0000 0.9770 0.0218 0.0000 -0.5390 -1.1836 0.0000 + -0.5542 -1.9217 0.0000 + -0.45000 1.26006E+01 0.0063 0.1916 0.0000 0.9763 0.0216 0.0000 -0.5251 -1.1614 0.0000 + -0.5518 -1.9010 0.0000 + -0.40000 1.38708E+01 0.0054 0.1889 0.0000 0.9756 0.0215 0.0000 -0.5113 -1.1389 0.0000 + -0.5495 -1.8806 0.0000 + -0.35000 1.52294E+01 0.0044 0.1862 0.0000 0.9748 0.0215 0.0000 -0.4975 -1.1156 0.0000 + -0.5472 -1.8610 0.0000 + -0.30000 1.66809E+01 0.0035 0.1835 0.0000 0.9738 0.0216 0.0000 -0.4837 -1.0901 0.0000 + -0.5452 -1.8443 0.0000 + -0.25000 1.82632E+01 0.0026 0.1811 0.0000 0.9727 0.0218 0.0000 -0.4704 -1.0609 0.0000 + -0.5439 -1.8344 0.0000 + -0.20000 2.00552E+01 0.0019 0.1789 0.0000 0.9715 0.0220 0.0000 -0.4581 -1.0291 0.0000 + -0.5436 -1.8329 0.0000 + -0.15000 2.19959E+01 0.0013 0.1772 0.0000 0.9704 0.0224 0.0000 -0.4471 -0.9967 0.0000 + -0.5442 -1.8378 0.0000 + -0.10000 2.38021E+01 0.0008 0.1757 0.0000 0.9693 0.0229 0.0000 -0.4369 -0.9646 0.0000 + -0.5454 -1.8462 0.0000 + -0.05000 2.50996E+01 0.0004 0.1743 0.0000 0.9681 0.0237 0.0000 -0.4274 -0.9328 0.0000 + -0.5471 -1.8570 0.0000 + 0.05000 2.50979E+01 -0.0004 0.1717 0.0000 0.9660 0.0259 0.0000 -0.4092 -0.8698 0.0000 + -0.5510 -1.8805 0.0000 + 0.10000 2.37943E+01 -0.0007 0.1704 0.0000 0.9649 0.0273 0.0000 -0.4004 -0.8385 0.0000 + -0.5532 -1.8932 0.0000 + 0.15000 2.19913E+01 -0.0010 0.1692 0.0000 0.9639 0.0292 0.0000 -0.3925 -0.8076 0.0000 + -0.5558 -1.9075 0.0000 + 0.20000 2.00908E+01 -0.0011 0.1682 0.0000 0.9629 0.0317 0.0000 -0.3859 -0.7777 0.0000 + -0.5588 -1.9241 0.0000 + 0.25000 1.84285E+01 -0.0011 0.1676 0.0000 0.9619 0.0351 0.0000 -0.3816 -0.7499 0.0000 + -0.5626 -1.9447 0.0000 + 0.30000 1.71267E+01 -0.0008 0.1676 0.0000 0.9612 0.0395 0.0000 -0.3818 -0.7277 0.0000 + -0.5674 -1.9712 0.0000 + 0.35000 1.60548E+01 -0.0001 0.1684 0.0000 0.9609 0.0438 0.0000 -0.3868 -0.7143 0.0000 + -0.5731 -2.0023 0.0000 + 0.40000 1.50978E+01 0.0007 0.1698 0.0000 0.9609 0.0471 0.0000 -0.3937 -0.7065 0.0000 + -0.5789 -2.0348 0.0000 + 0.45000 1.42303E+01 0.0015 0.1713 0.0000 0.9611 0.0490 0.0000 -0.4003 -0.7005 0.0000 + -0.5847 -2.0678 0.0000 + 0.50000 1.34422E+01 0.0022 0.1731 0.0000 0.9612 0.0496 0.0000 -0.4061 -0.6952 0.0000 + -0.5905 -2.1010 0.0000 + + + Frequencies + + s (au) frequencies (cm^-1) + R -188.45721 3608.51 4657.17 + P 136.13785 3945.71 3812.58 1799.44 + * 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04 + + -0.80000 4592.19 3636.01 592.82 322.14 -407.69 + -0.75000 4573.50 3637.33 611.67 324.52 -418.75 + -0.70000 4550.71 3638.79 632.17 325.55 -430.53 + -0.65000 4522.97 3640.43 654.22 325.56 -445.72 + -0.60000 4489.18 3642.29 678.68 323.69 -460.52 + -0.55000 4447.96 3644.41 705.61 320.26 -475.69 + -0.50000 4397.43 3646.87 734.88 316.45 -490.49 + -0.45000 4334.70 3649.83 767.07 313.83 -503.35 + -0.40000 4253.30 3653.49 802.80 318.81 -509.44 + -0.35000 4131.02 3658.32 845.21 354.84 -487.60 + -0.30000 3874.71 3664.18 903.99 466.00 -354.02 + -0.25000 3677.68 3298.20 997.94 630.38 370.01 + -0.20000 3688.46 2593.77 1121.79 753.31 670.21 + -0.15000 3700.61 2093.80 1234.73 813.40 812.17 + -0.10000 3713.20 1804.32 1325.47 850.13 817.99 + -0.05000 3726.37 1660.33 1389.88 817.29 769.35 + 0.05000 3752.63 1722.86 1384.48 637.99 558.97 + 0.10000 3766.38 1811.41 1401.51 521.97 426.28 + 0.15000 3782.04 1920.35 1468.74 372.28 270.24 + 0.20000 3800.06 2131.60 1579.56 120.83 -148.01 + 0.25000 3821.68 2641.87 1667.58 -331.48 -431.30 + 0.30000 3848.43 3341.40 1704.87 -420.58 -578.73 + 0.35000 3878.85 3655.32 1722.36 -445.23 -625.61 + 0.40000 3903.34 3733.79 1735.99 -434.15 -617.41 + 0.45000 3922.25 3769.13 1746.87 -414.10 -595.73 + 0.50000 3938.04 3791.18 1754.97 -393.08 -571.54 + drdy_NWChem has finished correctly, bye ! + + Task times cpu: 252.4s wall: 288.2s diff --git a/examples/dirdyvtst/oh3/oh3tr4.nw b/examples/dirdyvtst/oh3/oh3tr4.nw new file mode 100644 index 0000000000..1f3bc3089b --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr4.nw @@ -0,0 +1,86 @@ +title "OH + H2 -> OH2 + H: Page-McIver CLQA" + +start oh3 + +basis noprint + H library 3-21G + O library 3-21G +end + +scf + uhf + doublet + thresh 1.0e-6 +end + +dirdyvtst noautosym + theory scf +*GENERAL + + TITLE + OH + H2 -> OH2 + H: Page-McIver CLQA + + ATOMS + 1 O + 2 H + 3 H + 4 H + END + +*REACT1 + + GEOM + 1 0.00000000E+00 0.00000000E+00 3.49927953E+01 + 2 0.00000000E+00 0.00000000E+00 3.31299679E+01 + END + + SPECIES LINRP + +*REACT2 + + GEOM + 3 0.00000000E+00 0.00000000E+00 -1.55841858E+02 + 4 0.00000000E+00 0.00000000E+00 -1.57230472E+02 + END + + SPECIES LINRP + +*PROD1 + + GEOM + 1 -1.84864199E-02 1.74609895E+01 0.0 + 2 -1.76443848E+00 1.79981786E+01 0.0 + 3 0.00000000E+00 1.56343590E+01 0.0 + END + + SPECIES NONLINRP + +*PROD2 + + GEOM + 4 1.91232984E+00 -1.73320453E+02 0.0 + END + + SPECIES ATOMIC + +*START + GEOM + 1 0.00000000E+00 5.60652774E-01 0.0 + 2 1.82745787E+00 2.80471026E-01 0.0 + 3 -7.90114349E-01 -1.46910012E+00 0.0 + 4 -1.03734352E+00 -3.29659309E+00 0.0 + END + + SPECIES NONLINTS + +*PATH + SCALEMASS 1.8020614 + SSTEP 0.05 + SSAVE 0.05 + SLP 0.50 + SLM -0.80 + INTEGRA CLQA + +end + +task dirdyvtst diff --git a/examples/dirdyvtst/oh3/oh3tr5.file30 b/examples/dirdyvtst/oh3/oh3tr5.file30 new file mode 100644 index 0000000000..1a3c05a919 --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr5.file30 @@ -0,0 +1,1018 @@ + OH + H2 -> OH2 + H: Page-McIver CUBE + 2 3 1 -2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + iop = 1, s,v= + -1.8845404682E+02 0.0000000000E+00 -7.6093188140E+01 + 1 + f matrix (packed)= + 6.2393197611E-03 + 1.7007914488E-02 4.6400028306E-02 + -2.1084768948E-12 -2.4876801005E-11 -2.7406952886E-07 + -2.4856248396E-02 -6.7781264726E-02 -1.6632222666E-11 9.9022506927E-02 + -6.7731247313E-02 -1.8484877736E-01 2.0976992574E-10 2.6992787586E-01 + 7.3640193183E-01 + 3.3087536197E-11 -1.2756640461E-11 1.1296735459E-06 -3.4067751655E-11 + -3.9084336945E-10 -4.5004076686E-06 + iop = 2, s,v= + -1.8845404682E+02 0.0000000000E+00 + 2 + f matrix (packed)= + 8.7656842667E-02 + 2.3904509576E-01 6.5188713551E-01 + 7.4443335824E-14 2.9777343970E-13 9.7058564920E-08 + -8.7656842676E-02 -2.3904459000E-01 4.2594750812E-20 8.7656842685E-02 + -2.3904560150E-01 -6.5188713551E-01 -1.5619294625E-20 2.3904509574E-01 + 6.5188713549E-01 + 3.9703124215E-13 7.9406248429E-13 -9.7073822999E-08 -2.2333009423E-13 + -4.9628904516E-13 9.7088806857E-08 + iop = 3, s,v= + 1.3613419854E+02 1.1029792380E-02 + 1 2 3 + f matrix (packed)= + 7.0874118402E-02 + 1.4558146549E-02 5.8788345812E-02 + 7.5320055162E-14 -9.9748304351E-14 1.4212248819E-06 + -2.3324774353E-01 -8.4330249874E-03 -1.0051235199E-15 9.6820905143E-01 + 2.6832440249E-02 -2.5027310448E-02 2.5564569382E-15 5.3577447461E-03 + 1.0384552676E-01 + -9.9661253607E-14 3.9864501442E-13 -6.4453017364E-06 7.9520181249E-13 + 1.2155045844E-13 -2.0742922525E-07 + -4.9094877195E-02 -4.9559078152E-02 7.5522069435E-16 -3.8986009364E-02 + -1.1225679488E-01 -1.6041561896E-15 2.3457054568E-01 + -8.4830944402E-02 -2.0918309579E-01 -1.3951441697E-15 2.8242809672E-02 + -4.1400312245E-03 2.7442037002E-15 3.0969897749E-01 8.3748520150E-01 + -8.9695128243E-13 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-3.5649074380E-12 -9.5867959049E-03 + -3.7151766292E-03 -1.1607189696E-02 2.4412478806E-12 -2.9693815649E-03 + 1.0625851069E-03 -1.2238040956E-12 7.8747792970E-03 9.6108635271E-04 + -1.8185171327E-11 9.8953535982E-03 4.4217137052E-02 + -2.9898376082E-13 -2.9898376082E-12 6.3149879498E-04 1.7811768894E-29 + -9.9257810536E-14 3.4762179907E-05 -3.9703124215E-13 -4.7643749057E-12 + 9.9769101034E-03 2.7264089816E-12 1.1988319355E-11 -1.2527441872E-02 + s,v= + 4.5000000000E-01 2.2579658302E-02 + x= + 8.7725782582E-03 9.6544790413E-01 -7.7394392445E-11 1.3582402582E+00 + 6.9197270937E-02 1.1337570051E-10 -5.6617978971E-01 -9.8962570850E-01 + 2.1447424748E-10 -8.2700873093E-01 -2.9257300918E+00 -1.9525592677E-11 + dx= + -2.1857783034E-03 -4.8869951492E-03 1.6518505015E-10 -1.1577252608E-04 + -8.7924217254E-04 -2.2403314061E-10 4.5414457753E-03 -4.1237043445E-03 + -4.7035119152E-10 4.2820465864E-03 2.4471794081E-02 3.6318902759E-11 + 1 2 3 4 5 + f matrix (packed)= + 7.2345082586E-02 + 1.3836671263E-02 5.6762618496E-02 + 9.8212016224E-12 -2.5396960531E-11 -7.3395724880E-04 + -2.2936730639E-01 8.6019021908E-03 -8.7295486804E-12 9.6039654822E-01 + 4.3746494390E-02 -2.7354611706E-02 5.7416440120E-11 -6.6448310319E-02 + 1.0691277271E-01 + -6.4879476098E-11 4.2057049021E-11 -1.9552858976E-04 7.9072221911E-11 + -1.4786686305E-10 1.7947245039E-04 + -5.9217224389E-02 -6.1777290777E-02 -6.3940822008E-11 -4.6530353152E-02 + -1.0814693854E-01 2.1579653276E-10 2.7531395473E-01 + -9.5700123668E-02 -1.8900546723E-01 5.3287685897E-11 3.4860843100E-02 + 1.2719112623E-03 -4.9145416332E-11 3.4823118663E-01 7.5477487446E-01 + 8.2718840493E-12 6.3384557291E-11 2.5664474145E-03 -4.5261561604E-11 + -7.5832967250E-11 5.5849729704E-04 3.6260992923E-11 -1.6119300779E-10 + -1.9724669646E-02 + 3.8866054411E-04 -1.8991150334E-03 4.3803358262E-12 -9.3495289558E-05 + 3.2065429892E-04 -1.4802668408E-11 7.1266568499E-03 -1.8280803912E-03 + -1.2412668817E-11 -8.5815103161E-03 + -3.1421324462E-03 -9.7741704590E-03 -8.2259616508E-13 -2.5771509323E-03 + 7.6267190036E-04 2.6429353596E-12 6.0218756041E-03 -3.0830394326E-03 + -6.1357209573E-11 9.0730302801E-03 4.1258780412E-02 + -4.0861113978E-12 -1.6543768099E-11 5.5405766664E-04 -2.3821874530E-12 + 2.3821874530E-12 5.5940289305E-05 4.3673436636E-12 -1.3499062233E-11 + 8.9401009471E-03 1.1483105775E-11 6.6827738980E-11 -1.1203300283E-02 + s,v= + 5.0000000000E-01 2.1332413188E-02 + x= + 1.2815426845E-02 9.7514386399E-01 -4.1261827929E-10 1.3584309809E+00 + 7.0043130128E-02 5.6521941298E-10 -5.7432804640E-01 -9.8219246518E-01 + 1.1753466019E-09 -8.3515712713E-01 -2.9726360313E+00 -9.6774249912E-11 + dx= + -1.8598338719E-03 -4.7651384117E-03 8.7869934628E-10 -8.2309993280E-05 + -3.0219595020E-05 -1.1424733457E-09 3.6351085327E-03 -3.3430888637E-03 + -2.5363874323E-09 3.8564214499E-03 2.2356702247E-02 1.7829179749E-10 + 1 2 3 4 5 + f matrix (packed)= + 7.2955218036E-02 + 1.4173842683E-02 5.6938239086E-02 + 2.9138865978E-11 -2.5354343217E-10 -7.8323754580E-04 + -2.2998385048E-01 8.9559386106E-03 -3.6406326592E-10 9.6247707109E-01 + 4.4126850442E-02 -2.7532974419E-02 3.2546002932E-10 -6.8502726595E-02 + 1.0680831018E-01 + -3.4014385855E-10 2.1825814540E-10 3.7750138710E-05 1.0519874074E-09 + -8.3173299097E-10 -7.6499200025E-05 + -6.1033569998E-02 -6.3779851093E-02 1.8789180980E-10 -4.6181289366E-02 + -1.0758241721E-01 1.2326538703E-09 2.8315777489E-01 + -9.7918947889E-02 -1.9101393874E-01 1.2815960229E-09 3.5199491209E-02 + 2.3295693748E-03 1.3046233119E-10 3.5713289819E-01 7.6460553565E-01 + 4.1957387767E-11 3.4203742237E-10 2.5964219059E-03 -2.6918718218E-10 + -3.8323440647E-10 -1.2656033661E-04 -9.8599940359E-10 -3.1127056868E-09 + -1.8206365658E-02 + 3.9084007742E-04 -1.5950335415E-03 1.9261244577E-11 -6.6920491715E-05 + 2.9306541479E-04 -7.2569264315E-11 6.1693810307E-03 -2.2514663839E-03 + -5.1792266386E-11 -7.6594921509E-03 + -2.6676960759E-03 -8.2894405891E-03 6.5994278034E-11 -2.2306779924E-03 + 5.3932144049E-04 3.3557860497E-11 4.5464444522E-03 -5.9946870089E-03 + -5.9924380120E-10 8.3122642146E-03 3.8478900556E-02 + -2.1427169525E-11 -6.9364232510E-11 4.8757537006E-04 -2.8586249435E-11 + 3.1762499372E-12 6.9287203246E-05 4.0894217940E-11 -9.2905310661E-11 + 7.9861374510E-03 5.5030802509E-11 3.2886168823E-10 -9.9978310339E-03 + option for fitting potential in reactant valley, ifitvr,s,v= + 0 -1.88454E+02 0.00000E+00 + option for fitting potential in product valley, ifitvp,s,v= + 0 1.36134E+02 1.10298E-02 diff --git a/examples/dirdyvtst/oh3/oh3tr5.log b/examples/dirdyvtst/oh3/oh3tr5.log new file mode 100644 index 0000000000..23234e8843 --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr5.log @@ -0,0 +1,710 @@ + argument 1 = ./oh3tr5.nw + + + + + Northwest Computational Chemistry Package (NWChem) 4.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = pitb + program = /usr/users/windus/nwchem/bin/DECOSF/nwchem + date = Tue May 1 15:24:58 2001 + + compiled = Tue May 1 13:19:17 PDT 2001 + source = /usr/users/windus/nwchem + nwchem branch = Development + input = ./oh3tr5.nw + prefix = oh3. + data base = ./oh3.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 47382524 doubles = 361.5 Mbytes + stack = 15794169 doubles = 120.5 Mbytes + global = 63176714 doubles = 482.0 Mbytes (within heap+stack) + total = 63176693 doubles = 482.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + OH + H2 -> OH2 + H: Page-McIver CUBE + ------------------------------------ + + + + DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code + + This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients + hessians at the reactant, product, and saddle point geometries, and along the minimum energy path. + Cartesian geometries for the reactants, products, and saddle points need to be input to this code; + optimization for these geometries is not performed in the code. Points along the minimum energy path + are calculated here. + + Options, lgs= + 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 + + Note that only lgs 1,2,6,8,27,31,38,39 are used. + + lgs( 1)= 1, saddle point; MEP started along unbound eigenvector + lgs( 2)= 0, frequencies and eigenvectors at save points along MEP are not printed + lgs( 6)= 1, 2, reactants, 2, products + lgs( 8)= 0, no restart + lgs(27)= 0, use original direction of unbound eigenvector at saddle point + lgs(31)= 4, MEP calculation uses Page-McIver CUBE algorithm + lgs(38)= 0, No electronic structure files saved + lgs(39)= 0, No single point calculation performed + + + Title: + OH + H2 -> OH2 + H: Page-McIver CUBE + + + Number of atoms = 4 + + + Masses + amu a.u. kg + Mass of atom 1 15.994910 29156.241512 2.655539E-26 + Mass of atom 2 1.007825 1837.108749 1.673231E-27 + Mass of atom 3 1.007825 1837.108749 1.673231E-27 + Mass of atom 4 1.007825 1837.108749 1.673231E-27 + Forward reduced mass 1.802061 3284.878589 2.991854E-27 + + + Reactants + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.00000 34.99280 + 2 0.00000 0.00000 33.12997 + 3 0.00000 0.00000 -155.84186 + 4 0.00000 0.00000 -157.23047 + + Species 1 consists of atom(s): 1 2 + icode= 3 + + Species 2 consists of atom(s): 3 4 + icode= 3 + + + Products + + Input geometry (cartesian coordinates in au) + atom x y z + 1 -0.01849 17.46099 0.00000 + 2 -1.76444 17.99818 0.00000 + 3 0.00000 15.63436 0.00000 + 4 1.91233 -173.32045 0.00000 + + Species 3 consists of atom(s): 1 2 3 + icode= 4 + + Species 4 consists of atom(s): 4 + icode= 1 + + + Saddle point or starting geometry on MEP + + Input geometry (cartesian coordinates in au) + atom x y z + 1 0.00000 0.56065 0.00000 + 2 1.82746 0.28047 0.00000 + 3 -0.79011 -1.46910 0.00000 + 4 -1.03734 -3.29659 0.00000 + icode= 4 + + Mass scaled coordinates, rotated so principle axes are aligned + + Reactants + atom x y z + 1 20.92187 57.05491 0.00000 + 2 4.77211 13.01377 0.00000 + 3 -43.88165 -119.66729 0.00000 + 4 -44.23917 -120.64226 0.00000 + + Products + atom x y z + 1 10.16588 28.56869 0.00000 + 2 3.91667 7.11340 0.00000 + 3 2.08218 5.88837 0.00000 + 4 -46.49775 -126.81391 0.00000 + + Saddle point or starting geometry on MEP + atom x y z + 1 0.00000 0.97365 0.00000 + 2 1.36664 0.03487 0.00000 + 3 -0.59088 -1.27352 0.00000 + 4 -0.77577 -2.64019 0.00000 + + + Parameters for MEP calculation + + Step size, dels= 0.050000 + Interval for saving Hessian data, delsv = 0.050000 + Interval for computing Hessian data, delhss = 0.050000 + Path also stopped if s .gt. 0.500000 or s .lt. -0.800000 + + + ********** Reactants + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 2.092187E+01 5.705491E+01 0.000000E+00 + 2 4.772114E+00 1.301377E+01 0.000000E+00 + 3 -4.388165E+01 -1.196673E+02 0.000000E+00 + 4 -4.423917E+01 -1.206423E+02 0.000000E+00 + + Potential energy= -7.6093188140E+01 Hartree= -4.77492E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 -1.975499E-09 -2.292748E-09 1.610264E-16 + 2 7.864620E-09 9.119177E-09 -6.414983E-16 + 3 -5.045069E-08 -1.375814E-07 3.815334E-25 + 4 5.045608E-08 1.375960E-07 -3.760302E-25 + + Reactant species 1 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.887988 0.000083 0.000000 0.000000 -0.000005 -0.000008 + Frequencies (cm^-1)= 3608.513118 34.888041 0.361961 -0.101866 -8.375168 -10.511489 + Eigenvectors= + 1 0.083771 -0.315174 0.000013 -0.910652 -0.000017 -0.253694 + 2 0.228597 -0.182472 -0.000002 0.333823 -0.000015 -0.896108 + 3 0.000000 -0.000001 -0.970024 -0.000009 -0.243009 0.000003 + 4 -0.333837 0.847760 0.000003 -0.228579 -0.000012 -0.342941 + 5 -0.910647 -0.385581 -0.000001 0.083822 -0.000001 -0.122565 + 6 0.000000 0.000001 -0.243009 -0.000016 0.970024 -0.000022 + + + Reactant species 2 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.479088 0.000000 0.000000 0.000000 0.000000 -0.000001 + Frequencies (cm^-1)= 4657.166213 2.133961 1.687293 -0.001423 -0.004252 -3.475294 + Eigenvectors= + 1 0.243443 0.139916 0.000000 0.008477 -0.663821 0.693129 + 2 0.663879 -0.693115 0.000000 -0.003109 0.243445 0.139933 + 3 0.000000 -0.000001 0.707052 0.707104 0.009030 0.000000 + 4 -0.243442 -0.554862 0.000000 0.008477 -0.663814 -0.438342 + 5 -0.663879 -0.438342 0.000000 -0.003109 0.243441 0.554840 + 6 0.000000 0.000000 -0.707162 0.706994 0.009029 0.000000 + + + + ********** Products + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 1.016588E+01 2.856869E+01 0.000000E+00 + 2 3.916671E+00 7.113400E+00 0.000000E+00 + 3 2.082176E+00 5.888366E+00 0.000000E+00 + 4 -4.649775E+01 -1.268139E+02 0.000000E+00 + + Potential energy= -7.6082158347E+01 Hartree= -4.77423E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 -6.908699E-08 1.043109E-07 1.013110E-16 + 2 3.087793E-07 -9.026795E-08 -4.912351E-16 + 3 -3.354998E-08 -3.252866E-07 8.763152E-17 + 4 -4.367466E-17 2.077537E-16 -3.030444E-33 + + Product species 1 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 1.061696 0.991264 0.220814 0.000027 0.000002 0.000000 + Frequencies (cm^-1)= 3945.705908 3812.583795 1799.444390 19.857418 5.347201 -0.924814 + Eigenvectors= + 1 -0.229143 0.098705 0.157372 0.000000 0.951582 -0.085790 + 2 -0.152980 -0.147892 -0.235655 0.000000 0.061330 0.580283 + 3 0.000000 0.000000 0.000000 -0.328416 0.000000 0.000000 + 4 0.679243 -0.694686 -0.000915 0.000000 0.236013 0.000359 + 5 -0.028760 -0.038099 0.678080 0.000000 -0.051858 0.662728 + 6 0.000000 0.000000 0.000000 0.663503 0.000000 0.000000 + 7 0.233619 0.301455 -0.626048 0.000000 0.175653 0.464397 + 8 0.638212 0.627272 0.260714 0.000000 0.038536 -0.032218 + 9 0.000000 0.000000 0.000000 0.672240 0.000000 0.000000 + + + m= 7 8 9 + Eigenvalues (au)= -0.000002 -0.000004 -0.000023 + Frequencies (cm^-1)= -4.923029 -7.352896 -18.521674 + Eigenvectors= + 1 0.000000 -0.010771 0.000000 + 2 0.000000 -0.747463 0.000000 + 3 -0.944422 0.000000 -0.014510 + 4 0.000000 0.018364 0.000000 + 5 0.000000 0.309889 0.000000 + 6 -0.219741 0.000000 -0.715177 + 7 0.000000 0.464858 0.000000 + 8 0.000000 -0.358777 0.000000 + 9 -0.244503 0.000000 0.698793 + + + Product species 2 is an atom + + + ********** Saddle point or starting point + + Geometry in mass-scaled cartesians (bohrs): + + x y z + 1 -1.578765E-10 9.736531E-01 0.000000E+00 + 2 1.366643E+00 3.487198E-02 0.000000E+00 + 3 -5.908779E-01 -1.273525E+00 0.000000E+00 + 4 -7.757653E-01 -2.640194E+00 0.000000E+00 + + Potential energy= -7.6052432735E+01 Hartree= -4.77236E+04 kcal/mol + + Derivatives in mass-scaled cartesians (au): + 1 1.534000E-07 8.038434E-09 -3.513375E-16 + 2 -5.802160E-07 5.128526E-08 6.253822E-16 + 3 -1.007489E-07 -1.388852E-07 9.200718E-16 + 4 6.984871E-08 5.557634E-08 -1.457930E-16 + + Eigenvalues and eigenvectors of hessian + + m= 1 2 3 4 5 6 + Eigenvalues (au)= 0.953559 0.186385 0.133515 0.037170 0.031246 -0.620332 + Frequencies (cm^-1)= 3739.369666 1653.216787 1399.229438 738.282717 676.896281 -3016.038647 + Eigenvectors= + 1 0.239322 -0.151868 -0.002846 0.000000 0.006979 -0.043261 + 2 -0.025991 -0.008863 0.362732 0.000000 -0.068989 -0.147808 + 3 0.000000 0.000000 0.000000 0.129200 0.000000 0.000000 + 4 -0.961502 -0.093006 -0.065920 0.000000 0.092196 -0.030781 + 5 0.128561 -0.479717 -0.461607 0.000000 0.579049 0.030567 + 6 0.000000 0.000000 0.000000 -0.111328 0.000000 0.000000 + 7 0.008114 0.686725 0.214277 0.000000 0.481148 0.258288 + 8 -0.030689 -0.001233 -0.265255 0.000000 -0.231358 0.891021 + 9 0.000000 0.000000 0.000000 -0.868554 0.000000 0.000000 + 10 -0.000200 0.011211 -0.136815 0.000000 -0.600982 -0.055164 + 11 0.005338 0.516102 -0.718330 0.000000 -0.072005 -0.332755 + 12 0.000000 0.000000 0.000000 0.465324 0.000000 0.000000 + + + m= 7 8 9 10 11 12 + Eigenvalues (au)= 0.000008 0.000003 0.000001 -0.000011 -0.000012 0.000036 + Frequencies (cm^-1)= 11.044150 6.817330 3.384756 -12.412680 -13.378427 22.893071 + Eigenvectors= + 1 0.000000 -0.206962 0.000000 0.000000 0.544513 -0.760529 + 2 0.000000 0.091805 0.000000 0.000000 -0.729928 -0.547578 + 3 0.153685 0.000000 -0.964436 -0.171906 0.000000 0.000000 + 4 0.000000 0.007172 0.000000 0.000000 0.138836 -0.183697 + 5 0.000000 0.408724 0.000000 0.000000 -0.169414 -0.090969 + 6 -0.702670 0.000000 -0.244334 0.658910 0.000000 0.000000 + 7 0.000000 0.376454 0.000000 0.000000 0.151939 -0.139317 + 8 0.000000 -0.143704 0.000000 0.000000 -0.189156 -0.157548 + 9 0.412434 0.000000 -0.096495 0.257294 0.000000 0.000000 + 10 0.000000 0.762151 0.000000 0.000000 0.165524 -0.093061 + 11 0.000000 -0.195931 0.000000 0.000000 -0.190974 -0.163836 + 12 0.559047 0.000000 0.029212 0.685628 0.000000 0.000000 + + + + Set up to take first step off saddle point + + Vector for initial step off saddle point= + -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + + Second order correction for vector= + 0.0882 0.1333 0.0000 0.0127 0.1659 0.0000 -0.2221 -0.1338 0.0000 + -0.1416 -0.5637 0.0000 + + + ********** Calculate points along reaction path + + dels= 5.00000E-02 + delsv= 5.00000E-02 + delhss= 5.00000E-02 + dir= 1.00000E+00 + slm= -8.00000E-01 + slp= 5.00000E-01 + + Path followed using Page-McIver CUBE algorithm + + Take step from saddle point in reactant direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + 0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + -0.05000 3.99988E-02 x= 0.0023 0.9812 0.0000 1.3682 0.0336 0.0000 -0.6041 -1.3182 0.0000 + -0.7732 -2.6243 0.0000 + 2.95474E-02 dx= -0.0478 -0.1557 0.0000 -0.0315 0.0230 0.0000 0.2695 0.8981 0.0000 + -0.0474 -0.3009 0.0000 + -0.10000 3.79282E-02 x= 0.0048 0.9892 0.0000 1.3698 0.0326 0.0000 -0.6178 -1.3633 0.0000 + -0.7710 -2.6102 0.0000 + 5.15523E-02 dx= -0.0536 -0.1680 0.0000 -0.0319 0.0168 0.0000 0.2831 0.9064 0.0000 + -0.0375 -0.2539 0.0000 + -0.15000 3.50381E-02 x= 0.0077 0.9981 0.0000 1.3714 0.0319 0.0000 -0.6324 -1.4089 0.0000 + -0.7695 -2.5991 0.0000 + 6.19819E-02 dx= -0.0619 -0.1886 0.0000 -0.0326 0.0122 0.0000 0.3029 0.9145 0.0000 + -0.0237 -0.1754 0.0000 + -0.20000 3.19160E-02 x= 0.0110 1.0082 0.0000 1.3730 0.0314 0.0000 -0.6482 -1.4547 0.0000 + -0.7688 -2.5933 0.0000 + 6.12057E-02 dx= -0.0744 -0.2214 0.0000 -0.0333 0.0088 0.0000 0.3327 0.9121 0.0000 + -0.0032 -0.0389 0.0000 + -0.25000 2.90103E-02 x= 0.0152 1.0204 0.0000 1.3747 0.0310 0.0000 -0.6658 -1.4996 0.0000 + -0.7693 -2.5964 0.0000 + 5.44066E-02 dx= -0.0900 -0.2627 0.0000 -0.0327 0.0062 0.0000 0.3674 0.8702 0.0000 + 0.0239 0.1701 0.0000 + -0.30000 2.64481E-02 x= 0.0200 1.0344 0.0000 1.3763 0.0308 0.0000 -0.6848 -1.5407 0.0000 + -0.7712 -2.6109 0.0000 + 4.84735E-02 dx= -0.1017 -0.2915 0.0000 -0.0292 0.0037 0.0000 0.3870 0.7812 0.0000 + 0.0473 0.3763 0.0000 + -0.35000 2.41299E-02 x= 0.0252 1.0493 0.0000 1.3776 0.0307 0.0000 -0.7042 -1.5773 0.0000 + -0.7739 -2.6335 0.0000 + 4.47119E-02 dx= -0.1068 -0.3017 0.0000 -0.0250 0.0012 0.0000 0.3908 0.6994 0.0000 + 0.0597 0.5014 0.0000 + -0.40000 2.19725E-02 x= 0.0306 1.0644 0.0000 1.3788 0.0307 0.0000 -0.7238 -1.6109 0.0000 + -0.7771 -2.6601 0.0000 + 4.17268E-02 dx= -0.1088 -0.3039 0.0000 -0.0218 -0.0011 0.0000 0.3906 0.6528 0.0000 + 0.0646 0.5589 0.0000 + -0.45000 1.99570E-02 x= 0.0361 1.0796 0.0000 1.3798 0.0308 0.0000 -0.7433 -1.6431 0.0000 + -0.7803 -2.6887 0.0000 + 3.89208E-02 dx= -0.1097 -0.3039 0.0000 -0.0198 -0.0035 0.0000 0.3905 0.6341 0.0000 + 0.0666 0.5799 0.0000 + -0.50000 1.80794E-02 x= 0.0416 1.0948 0.0000 1.3808 0.0310 0.0000 -0.7628 -1.6746 0.0000 + -0.7837 -2.7178 0.0000 + 3.62008E-02 dx= -0.1103 -0.3034 0.0000 -0.0187 -0.0057 0.0000 0.3904 0.6273 0.0000 + 0.0678 0.5872 0.0000 + -0.55000 1.63353E-02 x= 0.0471 1.1099 0.0000 1.3817 0.0314 0.0000 -0.7823 -1.7058 0.0000 + -0.7871 -2.7473 0.0000 + 3.35794E-02 dx= -0.1107 -0.3029 0.0000 -0.0182 -0.0080 0.0000 0.3902 0.6244 0.0000 + 0.0690 0.5905 0.0000 + -0.60000 1.47195E-02 x= 0.0527 1.1251 0.0000 1.3826 0.0318 0.0000 -0.8018 -1.7370 0.0000 + -0.7906 -2.7769 0.0000 + 3.10721E-02 dx= -0.1110 -0.3025 0.0000 -0.0179 -0.0103 0.0000 0.3897 0.6230 0.0000 + 0.0705 0.5923 0.0000 + -0.65000 1.32261E-02 x= 0.0582 1.1402 0.0000 1.3835 0.0324 0.0000 -0.8213 -1.7681 0.0000 + -0.7942 -2.8065 0.0000 + 2.86878E-02 dx= -0.1113 -0.3020 0.0000 -0.0177 -0.0127 0.0000 0.3887 0.6225 0.0000 + 0.0723 0.5934 0.0000 + -0.70000 1.18486E-02 x= 0.0638 1.1553 0.0000 1.3844 0.0331 0.0000 -0.8407 -1.7993 0.0000 + -0.7978 -2.8362 0.0000 + 2.64307E-02 dx= -0.1115 -0.3016 0.0000 -0.0177 -0.0150 0.0000 0.3872 0.6227 0.0000 + 0.0745 0.5939 0.0000 + -0.75000 1.05808E-02 x= 0.0694 1.1704 0.0000 1.3852 0.0339 0.0000 -0.8600 -1.8304 0.0000 + -0.8016 -2.8659 0.0000 + 2.43027E-02 dx= -0.1116 -0.3013 0.0000 -0.0178 -0.0174 0.0000 0.3852 0.6234 0.0000 + 0.0772 0.5943 0.0000 + -0.80000 9.41623E-03 x= 0.0750 1.1854 0.0000 1.3861 0.0348 0.0000 -0.8792 -1.8616 0.0000 + -0.8056 -2.8957 0.0000 + 2.23026E-02 dx= -0.1117 -0.3010 0.0000 -0.0179 -0.0198 0.0000 0.3826 0.6246 0.0000 + 0.0803 0.5943 0.0000 + + Take step from saddle point in product direction + + All quantities in atomic units, x is vector of mass-weighted coordinates, + dx is the normalized mass-weighted gradient vector, and |dV/x| is the magnitude of the gradient + s V,|dV/dx| + 0.00000 4.07554E-02 x= 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + 0.00000E+00 dx= -0.0433 -0.1478 0.0000 -0.0308 0.0306 0.0000 0.2583 0.8910 0.0000 + -0.0552 -0.3328 0.0000 + 0.05000 3.99961E-02 x= -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000 + -0.7787 -2.6575 0.0000 + 2.96903E-02 dx= 0.0386 0.1413 0.0000 0.0301 -0.0397 0.0000 -0.2461 -0.8840 0.0000 + 0.0621 0.3607 0.0000 + 0.10000 3.79165E-02 x= -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5663 -1.1852 0.0000 + -0.7820 -2.6763 0.0000 + 5.16801E-02 dx= 0.0326 0.1332 0.0000 0.0294 -0.0507 0.0000 -0.2292 -0.8744 0.0000 + 0.0699 0.3946 0.0000 + 0.15000 3.50357E-02 x= -0.0053 0.9532 0.0000 1.3622 0.0417 0.0000 -0.5554 -1.1418 0.0000 + -0.7857 -2.6972 0.0000 + 6.13397E-02 dx= 0.0232 0.1195 0.0000 0.0288 -0.0649 0.0000 -0.2019 -0.8568 0.0000 + 0.0806 0.4458 0.0000 + 0.20000 3.19892E-02 x= -0.0061 0.9478 0.0000 1.3608 0.0454 0.0000 -0.5464 -1.0997 0.0000 + -0.7901 -2.7214 0.0000 + 5.86069E-02 dx= 0.0068 0.0929 0.0000 0.0279 -0.0848 0.0000 -0.1522 -0.8171 0.0000 + 0.0973 0.5320 0.0000 + 0.25000 2.93052E-02 x= -0.0058 0.9443 0.0000 1.3594 0.0503 0.0000 -0.5408 -1.0609 0.0000 + -0.7956 -2.7513 0.0000 + 4.77706E-02 dx= -0.0230 0.0378 0.0000 0.0246 -0.1109 0.0000 -0.0569 -0.7148 0.0000 + 0.1240 0.6749 0.0000 + 0.30000 2.71845E-02 x= -0.0036 0.9446 0.0000 1.3584 0.0565 0.0000 -0.5416 -1.0302 0.0000 + -0.8026 -2.7896 0.0000 + 3.74357E-02 dx= -0.0616 -0.0506 0.0000 0.0143 -0.1246 0.0000 0.0789 -0.5060 0.0000 + 0.1521 0.8322 0.0000 + 0.35000 2.54670E-02 x= 0.0003 0.9494 0.0000 1.3580 0.0623 0.0000 -0.5485 -1.0111 0.0000 + -0.8106 -2.8334 0.0000 + 3.21189E-02 dx= -0.0820 -0.1218 0.0000 0.0030 -0.1044 0.0000 0.1606 -0.3142 0.0000 + 0.1630 0.9036 0.0000 + 0.40000 2.39525E-02 x= 0.0045 0.9567 0.0000 1.3581 0.0666 0.0000 -0.5572 -0.9986 0.0000 + -0.8188 -2.8792 0.0000 + 2.88328E-02 dx= -0.0872 -0.1645 0.0000 -0.0025 -0.0700 0.0000 0.1851 -0.2012 0.0000 + 0.1646 0.9266 0.0000 + 0.45000 2.25797E-02 x= 0.0088 0.9654 0.0000 1.3582 0.0692 0.0000 -0.5662 -0.9896 0.0000 + -0.8270 -2.9257 0.0000 + 2.61588E-02 dx= -0.0836 -0.1868 0.0000 -0.0044 -0.0336 0.0000 0.1736 -0.1576 0.0000 + 0.1637 0.9355 0.0000 + 0.50000 2.13324E-02 x= 0.0128 0.9751 0.0000 1.3584 0.0700 0.0000 -0.5743 -0.9822 0.0000 + -0.8352 -2.9726 0.0000 + 2.37751E-02 dx= -0.0782 -0.2004 0.0000 -0.0035 -0.0013 0.0000 0.1529 -0.1406 0.0000 + 0.1622 0.9403 0.0000 + + + Sort data in file 30 so points along MEP have the reaction coordinate in ascending order. + Also calculate the values of the reaction coordinate at the reactant and product geometries + and shift energies so reactant v is zero. + + Summary of sorted data (all units are atomic) + R = reactants, P = products, * = saddle point or starting geometry + + s V x (mass weighted) + R -188.45405 0.00000E+00 20.9219 57.0549 0.0000 4.7721 13.0138 0.0000 -43.8817-119.6673 0.0000 + -44.2392-120.6423 0.0000 + P 136.13420 1.10298E-02 10.1659 28.5687 0.0000 3.9167 7.1134 0.0000 2.0822 5.8884 0.0000 + -46.4977-126.8139 0.0000 + * 0.00000 4.07554E-02 0.0000 0.9737 0.0000 1.3666 0.0349 0.0000 -0.5909 -1.2735 0.0000 + -0.7758 -2.6402 0.0000 + + -0.80000 9.41623E-03 0.0750 1.1854 0.0000 1.3861 0.0348 0.0000 -0.8792 -1.8616 0.0000 + -0.8056 -2.8957 0.0000 + -0.75000 1.05808E-02 0.0694 1.1704 0.0000 1.3852 0.0339 0.0000 -0.8600 -1.8304 0.0000 + -0.8016 -2.8659 0.0000 + -0.70000 1.18486E-02 0.0638 1.1553 0.0000 1.3844 0.0331 0.0000 -0.8407 -1.7993 0.0000 + -0.7978 -2.8362 0.0000 + -0.65000 1.32261E-02 0.0582 1.1402 0.0000 1.3835 0.0324 0.0000 -0.8213 -1.7681 0.0000 + -0.7942 -2.8065 0.0000 + -0.60000 1.47195E-02 0.0527 1.1251 0.0000 1.3826 0.0318 0.0000 -0.8018 -1.7370 0.0000 + -0.7906 -2.7769 0.0000 + -0.55000 1.63353E-02 0.0471 1.1099 0.0000 1.3817 0.0314 0.0000 -0.7823 -1.7058 0.0000 + -0.7871 -2.7473 0.0000 + -0.50000 1.80794E-02 0.0416 1.0948 0.0000 1.3808 0.0310 0.0000 -0.7628 -1.6746 0.0000 + -0.7837 -2.7178 0.0000 + -0.45000 1.99570E-02 0.0361 1.0796 0.0000 1.3798 0.0308 0.0000 -0.7433 -1.6431 0.0000 + -0.7803 -2.6887 0.0000 + -0.40000 2.19725E-02 0.0306 1.0644 0.0000 1.3788 0.0307 0.0000 -0.7238 -1.6109 0.0000 + -0.7771 -2.6601 0.0000 + -0.35000 2.41299E-02 0.0252 1.0493 0.0000 1.3776 0.0307 0.0000 -0.7042 -1.5773 0.0000 + -0.7739 -2.6335 0.0000 + -0.30000 2.64481E-02 0.0200 1.0344 0.0000 1.3763 0.0308 0.0000 -0.6848 -1.5407 0.0000 + -0.7712 -2.6109 0.0000 + -0.25000 2.90103E-02 0.0152 1.0204 0.0000 1.3747 0.0310 0.0000 -0.6658 -1.4996 0.0000 + -0.7693 -2.5964 0.0000 + -0.20000 3.19160E-02 0.0110 1.0082 0.0000 1.3730 0.0314 0.0000 -0.6482 -1.4547 0.0000 + -0.7688 -2.5933 0.0000 + -0.15000 3.50381E-02 0.0077 0.9981 0.0000 1.3714 0.0319 0.0000 -0.6324 -1.4089 0.0000 + -0.7695 -2.5991 0.0000 + -0.10000 3.79282E-02 0.0048 0.9892 0.0000 1.3698 0.0326 0.0000 -0.6178 -1.3633 0.0000 + -0.7710 -2.6102 0.0000 + -0.05000 3.99988E-02 0.0023 0.9812 0.0000 1.3682 0.0336 0.0000 -0.6041 -1.3182 0.0000 + -0.7732 -2.6243 0.0000 + 0.05000 3.99961E-02 -0.0021 0.9664 0.0000 1.3651 0.0366 0.0000 -0.5782 -1.2291 0.0000 + -0.7787 -2.6575 0.0000 + 0.10000 3.79165E-02 -0.0039 0.9595 0.0000 1.3636 0.0388 0.0000 -0.5663 -1.1852 0.0000 + -0.7820 -2.6763 0.0000 + 0.15000 3.50357E-02 -0.0053 0.9532 0.0000 1.3622 0.0417 0.0000 -0.5554 -1.1418 0.0000 + -0.7857 -2.6972 0.0000 + 0.20000 3.19892E-02 -0.0061 0.9478 0.0000 1.3608 0.0454 0.0000 -0.5464 -1.0997 0.0000 + -0.7901 -2.7214 0.0000 + 0.25000 2.93052E-02 -0.0058 0.9443 0.0000 1.3594 0.0503 0.0000 -0.5408 -1.0609 0.0000 + -0.7956 -2.7513 0.0000 + 0.30000 2.71845E-02 -0.0036 0.9446 0.0000 1.3584 0.0565 0.0000 -0.5416 -1.0302 0.0000 + -0.8026 -2.7896 0.0000 + 0.35000 2.54670E-02 0.0003 0.9494 0.0000 1.3580 0.0623 0.0000 -0.5485 -1.0111 0.0000 + -0.8106 -2.8334 0.0000 + 0.40000 2.39525E-02 0.0045 0.9567 0.0000 1.3581 0.0666 0.0000 -0.5572 -0.9986 0.0000 + -0.8188 -2.8792 0.0000 + 0.45000 2.25797E-02 0.0088 0.9654 0.0000 1.3582 0.0692 0.0000 -0.5662 -0.9896 0.0000 + -0.8270 -2.9257 0.0000 + 0.50000 2.13324E-02 0.0128 0.9751 0.0000 1.3584 0.0700 0.0000 -0.5743 -0.9822 0.0000 + -0.8352 -2.9726 0.0000 + + + Summary of MEP data + R = reactants, P = products, * = saddle point or starting geometry + + Cartesian coordinates, x + + s (au) V (kcal/mol) x (Angstroms) + R -188.45405 0.00000E+00 + P 136.13420 6.92130E+00 + * 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-0.4064 -0.6950 0.0000 + -0.5910 -2.1035 0.0000 + + + Frequencies + + s (au) frequencies (cm^-1) + R -188.45405 3608.51 4657.17 + P 136.13420 3945.71 3812.58 1799.44 + * 0.00000 3739.37 1653.22 1399.23 738.28 676.90 -3016.04 + + -0.80000 4593.68 3636.01 591.32 321.09 -407.98 + -0.75000 4574.96 3637.34 610.21 323.98 -418.37 + -0.70000 4552.08 3638.81 630.72 325.75 -428.90 + -0.65000 4524.26 3640.46 652.75 326.63 -443.31 + -0.60000 4490.33 3642.32 677.18 325.92 -457.47 + -0.55000 4448.93 3644.46 704.05 323.94 -471.55 + -0.50000 4397.94 3646.94 733.34 322.12 -484.87 + -0.45000 4333.29 3649.95 765.74 324.09 -494.22 + -0.40000 4242.65 3653.74 802.72 342.90 -488.45 + -0.35000 4088.60 3658.69 848.62 403.20 -435.55 + -0.30000 3784.45 3662.95 911.54 514.63 -241.20 + -0.25000 3677.85 3212.06 1005.87 652.49 431.88 + -0.20000 3688.89 2550.35 1126.44 760.73 689.97 + -0.15000 3701.16 2076.99 1236.44 819.91 816.08 + -0.10000 3713.70 1798.85 1325.56 853.07 819.00 + -0.05000 3726.37 1660.33 1389.88 817.29 769.35 + 0.05000 3752.63 1722.86 1384.48 637.99 558.97 + 0.10000 3767.00 1809.97 1399.43 524.79 427.67 + 0.15000 3782.82 1915.76 1464.84 379.59 275.03 + 0.20000 3801.04 2115.49 1574.97 121.58 -132.68 + 0.25000 3822.71 2592.73 1665.38 -320.54 -412.69 + 0.30000 3848.25 3255.62 1704.96 -406.46 -556.03 + 0.35000 3875.06 3605.08 1723.44 -431.46 -604.24 + 0.40000 3901.64 3726.78 1736.78 -428.37 -609.09 + 0.45000 3922.40 3769.45 1747.37 -411.52 -592.24 + 0.50000 3938.31 3791.62 1755.40 -390.88 -568.54 + drdy_NWChem has finished correctly, bye ! + + Task times cpu: 252.2s wall: 288.0s diff --git a/examples/dirdyvtst/oh3/oh3tr5.nw b/examples/dirdyvtst/oh3/oh3tr5.nw new file mode 100644 index 0000000000..42b31de648 --- /dev/null +++ b/examples/dirdyvtst/oh3/oh3tr5.nw @@ -0,0 +1,86 @@ +title "OH + H2 -> OH2 + H: Page-McIver CUBE" + +start oh3 + +basis noprint + H library 3-21G + O library 3-21G +end + +scf + uhf + doublet + thresh 1.0e-6 +end + +dirdyvtst noautosym + theory scf +*GENERAL + + TITLE + OH + H2 -> OH2 + H: Page-McIver CUBE + + ATOMS + 1 O + 2 H + 3 H + 4 H + END + +*REACT1 + + GEOM + 1 0.00000000E+00 0.00000000E+00 3.49927953E+01 + 2 0.00000000E+00 0.00000000E+00 3.31299679E+01 + END + + SPECIES LINRP + +*REACT2 + + GEOM + 3 0.00000000E+00 0.00000000E+00 -1.55841858E+02 + 4 0.00000000E+00 0.00000000E+00 -1.57230472E+02 + END + + SPECIES LINRP + + +*PROD1 + GEOM + 1 -1.84864199E-02 1.74609895E+01 0.0 + 2 -1.76443848E+00 1.79981786E+01 0.0 + 3 0.00000000E+00 1.56343590E+01 0.0 + END + + SPECIES NONLINRP + +*PROD2 + GEOM + 4 1.91232984E+00 -1.73320453E+02 0.0 + END + + SPECIES ATOMIC + +*START + + GEOM + 1 0.00000000E+00 5.60652774E-01 0.0 + 2 1.82745787E+00 2.80471026E-01 0.0 + 3 -7.90114349E-01 -1.46910012E+00 0.0 + 4 -1.03734352E+00 -3.29659309E+00 0.0 + END + + SPECIES NONLINTS + +*PATH + SCALEMASS 1.8020614 + SSTEP 0.05 + SSAVE 0.05 + SLP 0.50 + SLM -0.80 + INTEGRA CUBE + +end + +task dirdyvtst diff --git a/examples/dirdyvtst/oh3/runoh3 b/examples/dirdyvtst/oh3/runoh3 new file mode 100755 index 0000000000..50c9ae84ce --- /dev/null +++ b/examples/dirdyvtst/oh3/runoh3 @@ -0,0 +1,16 @@ +#!/bin/csh + +$NWCHEM_EXECUTABLE ./oh3tr1.nw >& oh3tr1.out +cp oh3.file30 oh3file30.1 +$NWCHEM_EXECUTABLE ./oh3tr2.nw >& oh3tr2.out +mv oh3.file30 oh3file30.2 +rm oh3.* +$NWCHEM_EXECUTABLE ./oh3tr3.nw >& oh3tr3.out +mv oh3.file30 oh3file30.3 +rm oh3.* +$NWCHEM_EXECUTABLE ./oh3tr4.nw >& oh3tr4.out +mv oh3.file30 oh3file30.4 +rm oh3.* +$NWCHEM_EXECUTABLE ./oh3tr5.nw >& oh3tr5.out +mv oh3.file30 oh3file30.5 +rm oh3.*