Gaussian 16 GINC-HAMILTON27 ALCAMI Optimization prothiocarb CONF42 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 52 52 380 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C8H18N2OS)] C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 172.16339999999997 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1057,.4853,-1.1286;-1.5465,-1.7063,.2646;2.7618,.7358,-.0126;.1655,-.7847,-.9012;1.7097,-1.2855,.9827;2.0145,.2025,1.1109;1.192,-1.6712,-.4014;2.7828,2.1805,.003;4.1013,.2004,-.092;-1.1078,-.8506,-.4647;-3.6567,.1838,-.2414;-3.643,.6807,1.1911;2.5917,-1.8927,1.2043;.9671,-1.548,1.7386;2.5247,.3882,2.072;1.0677,.7462,1.1638;.8038,-2.6891,-.3848;2.0028,-1.6519,-1.129;1.7642,2.5713,-.0039;3.2864,2.5571,-.8885;3.2977,2.6031,.8803;4.0834,-.8847,-.1937;4.7189,.4424,.7878;4.6082,.598,-.9722;.4859,.0527,-1.3605;-4.4167,.6996,-.8298;-3.8728,-.8824,-.2917;-4.6163,.5132,1.6556;-2.8988,.1493,1.7805;-3.4259,1.747,1.2396; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484665/Gau-196625.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484665/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prothiocarb CONF42 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.7948 1.8121 1.2069 1.4509 1.4449 1.4448 1.4455 1.3477 1.0074 1.5243 1.5273 1.0935 1.0917 1.1038 1.0932 1.0896 1.0896 1.091 1.0909 1.1015 1.0901 1.1018 1.0908 1.5163 1.0908 1.089 1.0914 1.088 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 99.8414 111.514 112.5723 110.9518 121.9406 116.1985 119.2644 112.9855 111.3281 108.2083 108.4713 109.6491 105.9565 113.3731 111.9827 107.5 109.2613 108.4471 105.9339 113.532 108.975 106.6614 110.0509 110.3978 106.9663 110.1486 110.0645 113.5129 107.5925 107.697 107.6132 111.0285 113.2314 109.8859 107.5965 107.1668 107.6885 123.3153 111.6602 125.0143 113.5953 104.6878 108.0669 111.1605 111.4824 107.4465 110.1042 110.9748 111.3885 107.7265 108.0013 108.5215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 6.0397 -175.0731 78.5658 -159.987 -45.6865 167.6922 -68.1134 47.8436 -66.8495 57.3449 173.3019 -57.3943 -175.8684 63.453 176.2538 57.7797 -62.8989 59.3126 -61.8506 177.6928 -174.924 63.9128 -56.5438 -77.2172 45.8195 160.9705 84.361 -152.6023 -37.4514 173.7248 -7.4106 12.6922 -168.4432 -45.7849 -171.446 73.5223 76.5641 -49.0969 -164.1286 -167.3887 66.9502 -48.0815 -46.2708 -168.7145 73.4368 -170.2039 67.3523 -50.4963 74.517 -47.9267 -165.7754 177.3553 -63.4645 57.5673 59.5957 178.7759 -60.1923 -60.261 58.9192 179.951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 392 A 380 A 590 392 861.4989138605 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.50D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Berny optimization. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00275 0.00402 0.00539 0.00551 0.00830 0.00992 0.01096 0.01107 0.01243 0.02430 0.02740 0.03715 0.04205 0.04392 0.04792 0.05034 0.05099 0.05383 0.05655 0.05682 0.05821 0.06469 0.07291 0.07303 0.07604 0.07665 0.08437 0.09673 0.09883 0.11633 0.12464 0.12948 0.13469 0.13869 0.14699 0.15300 0.15826 0.16000 0.16000 0.16007 0.16028 0.16075 0.16106 0.16617 0.17608 0.17985 0.19864 0.21835 0.22033 0.22308 0.22760 0.24751 0.24942 0.25303 0.27104 0.28881 0.29714 0.30645 0.33247 0.33350 0.33499 0.33782 0.34433 0.34511 0.34628 0.34668 0.34700 0.34715 0.34730 0.34795 0.34831 0.34874 0.34914 0.35067 0.35225 0.38234 0.38601 0.38914 0.40117 0.44360 0.47699 0.58310 0.99224 -7.57962429e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.44812 3.47058 2.29619 2.77189 2.75874 2.75751 2.76122 2.56597 1.91021 2.89871 2.90681 2.06898 2.06596 2.08989 2.06666 2.06099 2.06107 2.06512 2.06513 2.08916 2.06234 2.08967 2.06455 2.88214 2.06385 2.06031 2.06934 2.06194 2.06474 1.71992 1.93981 1.96339 1.93663 2.11367 2.01207 2.06506 1.97137 1.94231 1.88297 1.89393 1.90874 1.86115 1.98447 1.94359 1.86811 1.91137 1.89156 1.85931 1.97501 1.89045 1.85764 1.92221 1.92868 1.88671 1.91792 1.91651 1.96691 1.88711 1.88722 1.88615 1.93158 1.96249 1.91405 1.88483 1.88038 1.88813 2.14222 1.96183 2.17893 1.98584 1.82276 1.86152 1.95101 1.94179 1.89402 1.91835 1.92583 1.94296 1.88545 1.89030 1.89963 0.13439 -3.02783 1.35151 -2.79968 -0.79613 2.92522 -1.18868 0.83700 -1.17422 0.99506 3.02074 -1.00711 -3.08073 1.09884 3.07741 1.00379 -1.09982 1.03137 -1.07815 3.10355 -3.06634 1.10733 -0.99416 -1.29742 0.83903 2.86413 1.38793 -2.75880 -0.73370 2.97239 -0.19034 0.30040 -2.86233 -0.78902 -2.97559 1.28584 1.34637 -0.84020 -2.86196 -2.90083 1.19579 -0.82597 -0.75344 -2.87209 1.32775 -2.91568 1.24886 -0.83449 1.34367 -0.77498 -2.85833 3.11923 -1.08638 1.02479 1.05972 3.13729 -1.03472 -1.06085 1.01672 3.12790 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00005 0.00004 0.00004 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00045 0.00048 0.00047 0.00030 0.00033 0.00032 -0.00009 -0.00008 0.00006 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00006 -0.00010 -0.00009 -0.00006 -0.00010 -0.00009 -0.00005 -0.00009 -0.00008 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00005 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00006 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00014 0.00016 -0.00002 -0.00000 -0.00004 0.00002 0.00002 0.00000 0.00004 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00007 -0.00001 -0.00004 -0.00008 -0.00003 -0.00002 -0.00007 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00006 0.00003 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00008 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00003 0.00002 -0.00002 -0.00000 0.00006 -0.00002 0.00002 0.00000 -0.00007 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00007 0.00003 0.00000 -0.00004 -0.00004 -0.00003 0.00015 0.00019 0.00003 0.00004 0.00000 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00007 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00003 0.00003 0.00001 0.00042 0.00048 0.00042 0.00029 0.00036 0.00030 -0.00013 -0.00009 0.00002 0.00006 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00008 -0.00017 -0.00010 -0.00010 -0.00019 -0.00012 -0.00007 -0.00016 -0.00009 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 3.44818 3.47062 2.29617 2.77192 2.75877 2.75754 2.76123 2.56595 1.91022 2.89870 2.90679 2.06900 2.06597 2.08988 2.06667 2.06101 2.06108 2.06513 2.06514 2.08915 2.06235 2.08966 2.06455 2.88211 2.06385 2.06031 2.06936 2.06195 2.06475 1.71993 1.93981 1.96337 1.93664 2.11370 2.01199 2.06506 1.97136 1.94233 1.88299 1.89394 1.90875 1.86112 1.98446 1.94358 1.86810 1.91140 1.89158 1.85929 1.97500 1.89051 1.85762 1.92223 1.92868 1.88664 1.91792 1.91651 1.96690 1.88708 1.88723 1.88616 1.93157 1.96249 1.91406 1.88483 1.88035 1.88813 2.14221 1.96183 2.17894 1.98583 1.82276 1.86151 1.95102 1.94183 1.89400 1.91842 1.92586 1.94297 1.88540 1.89027 1.89961 0.13455 -3.02763 1.35153 -2.79964 -0.79612 2.92520 -1.18868 0.83697 -1.17425 0.99506 3.02071 -1.00718 -3.08077 1.09879 3.07736 1.00377 -1.09985 1.03141 -1.07812 3.10356 -3.06630 1.10736 -0.99415 -1.29700 0.83951 2.86455 1.38822 -2.75845 -0.73340 2.97226 -0.19043 0.30042 -2.86227 -0.78902 -2.97558 1.28584 1.34638 -0.84018 -2.86195 -2.90084 1.19578 -0.82598 -0.75352 -2.87226 1.32765 -2.91577 1.24867 -0.83461 1.34360 -0.77514 -2.85841 3.11924 -1.08636 1.02481 1.05973 3.13732 -1.03471 -1.06084 1.01674 3.12791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001473 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.341353e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8247 1.8366 1.2151 1.4668 1.4599 1.4592 1.4612 1.3579 1.0108 1.5339 1.5382 1.0949 1.0933 1.1059 1.0936 1.0906 1.0907 1.0928 1.0928 1.1055 1.0913 1.1058 1.0925 1.5252 1.0921 1.0903 1.095 1.0911 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.5443 111.1431 112.4942 110.961 121.1042 115.2834 118.3192 112.9515 111.2859 107.8865 108.5142 109.3627 106.6361 113.702 111.3595 107.0345 109.5135 108.3783 106.5308 113.1595 108.3148 106.4349 110.1345 110.505 108.1003 109.8888 109.8077 112.6955 108.1235 108.1297 108.0686 110.6711 112.4427 109.6668 107.9925 107.7377 108.1816 122.7401 112.4048 124.8435 113.7803 104.4363 106.6574 111.7845 111.2566 108.5193 109.9134 110.3421 111.3236 108.0281 108.3065 108.841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 7.7001 -173.4817 77.4357 -160.4096 -45.6147 167.6028 -68.1063 47.9566 -67.278 57.0129 173.0758 -57.7033 -176.5129 62.9592 176.3224 57.5128 -63.0152 59.0931 -61.7733 177.8201 -175.6882 63.4454 -56.9612 -74.3366 48.0728 164.1025 79.5228 -158.0678 -42.038 170.3056 -10.9055 17.2118 -163.9994 -45.2076 -170.4887 73.673 77.1411 -48.14 -163.9783 -166.2053 68.5135 -47.3248 -43.169 -164.5588 76.0742 -167.056 71.5541 -47.8128 76.9867 -44.4031 -163.7701 178.7186 -62.2451 58.7162 60.7173 179.7537 -59.2851 -60.7823 58.254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0282418339 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 0 172.16339999999997 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23.91351 23.92865 23.95265 23.96067 23.97407 35.53993 35.61631 50.00731 189.12550 1-A. 2.2912 1.3599 0.0719 2.6654 -75.7051 -86.0682 -85.8040 -4.7739 -1.8004 1.2772 6.8207 -3.5425 -3.2782 -4.7739 -1.8004 1.2772 -22.5832 -1.1903 1.1643 12.1159 8.8343 -2.7458 4.6061 -1.3554 -4.6903 -4.3914 -3288.2300 -768.9382 -475.5094 -25.6665 -31.8670 -10.2015 2.2101 -20.3914 -6.9008 -708.9068 -666.3836 -207.8644 -4.0272 -0.8901 5.5175 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 0 172.16339999999997 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4.082579 5.659295 5.983350 5.115378 7.118157 7.945613 2.750910 1.090268 2.172677 6.659068 5.195080 6.765444 5.190130 5.004906 5.999238 6.363946 7.772069 7.816992 7.899239 8.625252 8.533250 4.590197 1.771402 0.000000 3.782462 3.999910 7.340367 5.574798 6.458241 6.415248 6.484944 7.469583 8.697299 4.312914 2.159385 1.095047 7.464586 5.789174 6.875335 5.438305 6.561693 7.466550 6.595901 8.283807 7.875917 8.848362 9.123211 9.398113 5.930503 2.524475 2.516126 0.000000 3.043997 2.718864 5.712861 4.140553 4.716239 4.692646 4.891492 5.988063 7.019394 3.010484 2.161873 1.091132 5.717784 4.053576 5.154490 3.765620 5.057639 5.895326 5.236178 6.874289 6.384039 7.139676 7.420599 7.782843 4.547577 3.079832 2.504800 1.768972 0.000000 3.029138 4.056220 6.166439 4.914806 5.853824 5.433368 5.955840 6.039148 7.592225 3.895438 2.175285 1.092613 6.912027 5.407469 5.900458 4.361362 6.322711 6.821670 5.078321 6.803497 6.429583 7.926029 7.999506 8.202772 4.991305 2.535468 3.083593 1.773287 1.776059 0.000000 C8H18N2OS C1 1 C1 1 C1 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1614,.6598,-1.0265;-1.6764,-1.6057,.3285;2.6326,.6731,-.1014;.0478,-.8146,-.9392;1.6001,-1.3635,.9471;1.916,.1334,1.059;1.0418,-1.7573,-.4311;2.6487,2.1327,-.0782;3.9849,.138,-.2208;-1.2091,-.7765,-.4268;-3.6539,.4556,.0241;-3.4605,.9197,1.464;2.4866,-1.9731,1.1502;.8667,-1.6106,1.7193;2.4676,.3253,1.9981;.972,.6802,1.1354;.5832,-2.7456,-.3819;1.8417,-1.7914,-1.1717;1.6254,2.5154,-.0543;3.1326,2.5121,-.9816;3.1886,2.5395,.7966;3.9622,-.9491,-.3143;4.6181,.3929,.6491;4.4612,.5394,-1.1184;.4234,.0285,-1.3512;-4.4277,1.0323,-.4872;-3.9238,-.5999,-.0182;-4.3919,.7912,2.0255;-2.6867,.326,1.9532;-3.1765,1.9739,1.507; 1.3332655 0.3965378 0.3623084 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.51D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 9.01436451e-01 5.35033585e-01 2.82913657e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000995637 0.008973462 -0.008940734 -0.005746558 -0.011245024 0.009612408 -0.001136635 -0.000107451 -0.003321744 0.004307100 0.001392612 -0.004732865 0.000365458 -0.003462920 0.004043965 -0.005122603 -0.000347149 0.005630515 0.005217937 -0.006869975 -0.001635771 -0.001790761 0.008300154 -0.002623576 0.007121361 -0.004549983 -0.003646737 0.001564826 0.004743114 -0.003350575 -0.006240186 -0.001293854 0.000506235 -0.000857970 0.000652928 0.004166453 0.001225843 -0.000455239 -0.000027489 -0.001492355 -0.000029377 0.000493236 0.001761451 0.000735404 0.001267192 -0.000727255 0.000258410 -0.000673203 -0.001840941 -0.000775650 0.000606299 0.001124462 0.000721479 -0.000511043 -0.001599496 0.000324305 0.000128670 0.000906695 0.000335496 -0.001399059 0.001577345 -0.000020887 0.002840172 -0.000216419 -0.001127578 0.000045089 0.000627774 0.001160962 0.002909487 0.000510776 0.000775763 -0.001306734 0.000393977 0.002060612 -0.000428499 -0.000493257 0.001062795 -0.001138085 0.001502460 -0.001624197 0.000125031 -0.002353267 -0.000502688 0.001016901 0.001892732 -0.001458282 0.000513776 0.000513141 0.002372757 -0.000169315 0.011245024 0.003282018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -898.825707722433 -898.825709040425 -0.000001317992 -898.825709044118 -0.000000003693 -898.825709058068 -0.000000013950 -898.825709059052 -0.000000000984 -898.825709059317 -0.000000000265 -898.825709059352 -0.000000000035 -898.825709059 7 8.960112706226e+02 -3.834102744160e+03 1.178291527361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415262467 LenY= 1415108362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16481.800S 2024-09-11T05:30:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.238832 -0.300328 -0.035684 -0.015871 -0.147022 -0.429966 -0.264461 -0.316494 -0.362912 -0.319862 -0.244525 -0.606770 0.147118 0.175610 0.134924 0.165071 0.176007 0.143387 0.136954 0.132700 0.123373 0.131422 0.121903 0.134537 0.262877 0.170369 0.201178 0.135860 0.166959 0.144816 -0.00000 -88.84774 -19.10176 -14.34077 -14.31892 -10.29404 -10.20930 -10.20079 -10.20061 -10.19680 -10.19561 -10.17496 -10.16276 -7.93453 -5.89816 -5.89442 -5.88883 -1.05456 -0.94044 -0.92820 -0.80540 -0.78303 -0.72569 -0.71777 -0.69529 -0.64560 -0.60992 -0.58852 -0.57391 -0.50957 -0.49211 -0.48661 -0.47651 -0.46372 -0.45406 -0.44587 -0.43352 -0.42354 -0.41028 -0.40392 -0.39885 -0.38688 -0.38455 -0.38002 -0.37051 -0.35604 -0.35047 -0.34528 -0.33175 -0.27484 -0.26431 -0.24254 -0.23263 -0.00671 0.00045 0.00882 0.00926 0.01590 0.02074 0.02907 0.03364 0.03857 0.04005 0.04495 0.04857 0.05137 0.06063 0.06291 0.07216 0.07619 0.07934 0.08434 0.08982 0.09312 0.09568 0.09757 0.10445 0.10763 0.11356 0.11875 0.12215 0.12674 0.12794 0.13541 0.13981 0.14284 0.14782 0.15416 0.16347 0.16857 0.17376 0.17569 0.17915 0.18396 0.18955 0.19230 0.19558 0.20226 0.20421 0.20922 0.21651 0.22143 0.22555 0.22932 0.23310 0.23650 0.24378 0.24801 0.25042 0.25390 0.26111 0.26340 0.26753 0.27523 0.27855 0.28923 0.29301 0.29635 0.30186 0.31038 0.32320 0.32371 0.32998 0.33343 0.34784 0.34876 0.35638 0.36013 0.36456 0.37283 0.37694 0.38501 0.41337 0.42133 0.42543 0.43036 0.45066 0.46454 0.47708 0.49404 0.50456 0.51452 0.52409 0.52590 0.53304 0.53889 0.54769 0.56025 0.57080 0.58078 0.58835 0.59506 0.60419 0.61174 0.61649 0.64212 0.64854 0.65965 0.66484 0.67148 0.68009 0.68216 0.68900 0.69367 0.69580 0.70450 0.71589 0.71693 0.72303 0.72521 0.73403 0.74430 0.75217 0.76272 0.78176 0.78663 0.79384 0.81348 0.83034 0.85089 0.85555 0.87171 0.87573 0.89432 0.91303 0.92473 0.93852 0.95333 0.95922 0.98843 1.01270 1.03198 1.04029 1.06161 1.07196 1.08314 1.09209 1.11561 1.12211 1.13479 1.18174 1.18941 1.20759 1.22177 1.24291 1.25954 1.28384 1.31049 1.32657 1.34957 1.38312 1.38656 1.40170 1.42363 1.43409 1.45306 1.46589 1.46972 1.47961 1.48456 1.52963 1.53842 1.54064 1.55055 1.55719 1.56355 1.57534 1.57996 1.58595 1.60146 1.60994 1.61210 1.61813 1.63304 1.64903 1.65760 1.67427 1.69320 1.69561 1.70688 1.71773 1.72345 1.72783 1.74064 1.74343 1.75369 1.76028 1.76819 1.77847 1.80720 1.81151 1.83953 1.84325 1.86026 1.87258 1.88399 1.89800 1.92771 1.94825 1.95899 1.98924 1.99425 2.02315 2.03019 2.03955 2.05425 2.07310 2.07820 2.09072 2.10777 2.12577 2.14162 2.15155 2.16758 2.17810 2.23895 2.24592 2.27454 2.28374 2.29710 2.31418 2.34508 2.39522 2.41778 2.42676 2.43590 2.45386 2.45925 2.46864 2.49742 2.49775 2.51388 2.52345 2.53217 2.54223 2.55300 2.56386 2.57627 2.58643 2.59366 2.61861 2.62452 2.62767 2.64212 2.64968 2.66167 2.67468 2.68222 2.69806 2.70196 2.71802 2.73639 2.76334 2.77346 2.79124 2.80559 2.82706 2.83975 2.84640 2.87882 2.90036 2.90809 2.92549 2.93901 2.96331 2.98286 2.99395 3.04372 3.07123 3.09915 3.13582 3.15740 3.17640 3.28706 3.35205 3.37103 3.41893 3.53786 3.57059 3.59019 3.64038 3.69632 3.74241 3.75353 3.76187 3.77817 3.80256 3.80460 3.82466 3.83287 3.84894 3.89800 3.95292 3.99307 4.13380 4.15997 4.21217 4.33250 4.81124 4.86025 4.86790 4.91731 5.09465 5.24805 5.75352 7.94112 17.34450 17.48031 17.49837 23.82889 23.84616 23.85942 23.89648 23.91512 23.93970 23.94717 23.96236 35.52246 35.60175 49.99447 189.10827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.216285 -0.298593 -0.053399 0.010753 -0.165061 -0.414235 -0.276145 -0.320018 -0.363157 -0.317846 -0.245830 -0.601765 0.148365 0.177118 0.137260 0.168177 0.177558 0.144873 0.140892 0.134143 0.124958 0.132283 0.123106 0.136498 0.258767 0.170763 0.203855 0.137619 0.167671 0.145106 -0.00000 9.58007303e-01 5.42246830e-01 1.22724815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4350 1.3783 0.3119 2.8153 -75.9677 -85.9009 -86.2152 -4.9284 -2.0347 1.0828 6.7269 -3.2063 -3.5206 -4.9284 -2.0347 1.0828 -18.6837 -1.8260 1.9220 12.2152 9.3009 -1.4209 5.1665 -1.0239 -4.4767 -4.4972 -3130.0916 -805.5898 -496.9545 -27.7101 -34.8586 -11.4178 1.0107 -21.1628 -7.8215 -685.2744 -640.1330 -218.0475 -4.2411 -1.0982 5.8288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -898.8257091 9.165E-9 6.965E-6 5.4278618,-2.6641286,-2.7637332,-3.391381,-1.102844,0.564842 C01 [X(C8H18N2O1S1)] 0.9273562 0.5817157 0.168785 -0.000006804 0.000013568 -0.000006601 0.000002293 0.000009632 -0.000006874 -0.000001155 -0.000001972 -0.000004836 -0.000011836 -0.000005775 0.000010234 -0.000000834 0.000008506 -0.000014557 -0.000003964 -0.000015079 0.000005645 -0.000001254 0.000022059 0.000006979 0.000001461 0.000006186 0.000004717 0.000003110 0.000001353 0.000005658 0.000001731 -0.000019592 0.000007683 0.000008728 0.000007285 0.000014311 -0.000002524 -0.000009667 -0.000024715 0.000003235 -0.000006728 0.000003687 -0.000001009 -0.000002549 0.000005111 0.000000401 0.000003026 0.000002088 -0.000003295 0.000004481 0.000001113 0.000005391 -0.000011255 -0.000005894 0.000003855 -0.000004816 -0.000005850 -0.000003494 0.000002283 -0.000002676 -0.000000265 0.000002594 -0.000003048 0.000000674 -0.000001590 0.000002056 -0.000000104 -0.000005750 -0.000003204 -0.000000284 -0.000000198 0.000001258 0.000002921 -0.000000751 -0.000004533 0.000009882 0.000002277 -0.000003225 -0.000003438 -0.000000649 -0.000003182 -0.000002875 -0.000002781 -0.000003782 -0.000003488 0.000001496 0.000011597 0.000002238 -0.000000819 0.000007025 0.000000701 0.000005224 0.000003815 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0476,.5156,-1.1952;-1.5428,-1.7212,.1998;2.6865,.7303,-.0204;.212,-.8665,-.9816;1.6839,-1.3416,.9874;1.9323,.1676,1.1048;1.2155,-1.765,-.4152;2.6419,2.1894,-.007;4.0639,.2505,-.065;-1.0706,-.8773,-.536;-3.5838,.2557,-.2228;-3.4856,.7347,1.2219;2.5826,-1.9132,1.2411;.9216,-1.6145,1.7219;2.4255,.3868,2.0701;.9641,.6756,1.1276;.7955,-2.771,-.383;2.054,-1.7701,-1.1127;1.6041,2.53,-.0396;3.1569,2.5837,-.8866;3.1181,2.6224,.8919;4.0904,-.8371,-.1516;4.6395,.5356,.8351;4.57,.6664,-.9392;.5742,-.0108,-1.3795;-4.3525,.7975,-.7781;-3.8079,-.8102,-.2714;-4.4392,.571,1.7347;-2.715,.1758,1.7552;-3.2474,1.7999,1.272; Gaussian 16 GINC-HAMILTON27 ALCAMI Optimization prothiocarb CONF42 gas EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0476,.5156,-1.1952;-1.5428,-1.7212,.1998;2.6865,.7303,-.0204;.212,-.8665,-.9816;1.6839,-1.3416,.9874;1.9323,.1676,1.1048;1.2155,-1.765,-.4152;2.6419,2.1894,-.007;4.0639,.2505,-.065;-1.0706,-.8773,-.536;-3.5838,.2557,-.2228;-3.4856,.7347,1.2219;2.5826,-1.9132,1.2411;.9216,-1.6145,1.7219;2.4255,.3868,2.0701;.9641,.6756,1.1276;.7955,-2.771,-.383;2.054,-1.7701,-1.1127;1.6041,2.53,-.0396;3.1569,2.5837,-.8866;3.1181,2.6224,.8919;4.0904,-.8371,-.1516;4.6395,.5356,.8351;4.57,.6664,-.9392;.5742,-.0108,-1.3795;-4.3525,.7975,-.7781;-3.8079,-.8102,-.2714;-4.4392,.571,1.7347;-2.715,.1758,1.7552;-3.2474,1.7999,1.272; Optimization prothiocarb CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8247 1.8366 1.2151 1.4668 1.4599 1.4592 1.4612 1.3579 1.0108 1.5339 1.5382 1.0949 1.0933 1.1059 1.0936 1.0906 1.0907 1.0928 1.0928 1.1055 1.0913 1.1058 1.0925 1.5252 1.0921 1.0903 1.095 1.0911 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.5443 111.1431 112.4942 110.961 121.1042 115.2834 118.3192 112.9515 111.2859 107.8865 108.5142 109.3627 106.6361 113.702 111.3595 107.0345 109.5135 108.3783 106.5308 113.1595 108.3148 106.4349 110.1345 110.505 108.1003 109.8888 109.8077 112.6955 108.1235 108.1297 108.0686 110.6711 112.4427 109.6668 107.9925 107.7377 108.1816 122.7401 112.4048 124.8435 113.7803 104.4363 106.6574 111.7845 111.2566 108.5193 109.9134 110.3421 111.3236 108.0281 108.3065 108.841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 7.7001 -173.4817 77.4357 -160.4096 -45.6147 167.6028 -68.1063 47.9566 -67.278 57.0129 173.0758 -57.7033 -176.5129 62.9592 176.3224 57.5128 -63.0152 59.0931 -61.7733 177.8201 -175.6882 63.4454 -56.9612 -74.3366 48.0728 164.1025 79.5228 -158.0678 -42.038 170.3056 -10.9055 17.2118 -163.9994 -45.2076 -170.4887 73.673 77.1411 -48.14 -163.9783 -166.2053 68.5135 -47.3248 -43.169 -164.5588 76.0742 -167.056 71.5541 -47.8128 76.9867 -44.4031 -163.7701 178.7186 -62.2451 58.7162 60.7173 179.7537 -59.2851 -60.7823 58.254 179.2152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00231 0.00272 0.00286 0.00375 0.00493 0.00497 0.00531 0.00703 0.00868 0.01156 0.01671 0.02347 0.03869 0.03987 0.04180 0.04299 0.04503 0.04540 0.04563 0.04650 0.04902 0.05132 0.06174 0.06196 0.06253 0.06294 0.06457 0.07081 0.08386 0.08639 0.09037 0.10823 0.11433 0.11506 0.12308 0.12469 0.13169 0.13250 0.13503 0.13889 0.14001 0.16002 0.16284 0.16518 0.16650 0.16971 0.17564 0.18842 0.19369 0.20059 0.21697 0.22616 0.22732 0.23695 0.25369 0.26983 0.28026 0.29901 0.29969 0.29996 0.30355 0.32467 0.32764 0.33019 0.33055 0.33183 0.33385 0.33394 0.33487 0.33511 0.33580 0.33695 0.33780 0.34250 0.34417 0.35053 0.35609 0.35981 0.36527 0.39521 0.41172 0.45373 0.46386 0.80430 Angle between quadratic step and forces= 72.34 degrees. 1 2 0.00039304 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.44812 3.47058 2.29619 2.77189 2.75874 2.75751 2.76122 2.56597 1.91021 2.89871 2.90681 2.06898 2.06596 2.08989 2.06666 2.06099 2.06107 2.06512 2.06513 2.08916 2.06234 2.08967 2.06455 2.88214 2.06385 2.06031 2.06934 2.06194 2.06474 1.71992 1.93981 1.96339 1.93663 2.11367 2.01207 2.06506 1.97137 1.94231 1.88297 1.89393 1.90874 1.86115 1.98447 1.94359 1.86811 1.91137 1.89156 1.85931 1.97501 1.89045 1.85764 1.92221 1.92868 1.88671 1.91792 1.91651 1.96691 1.88711 1.88722 1.88615 1.93158 1.96249 1.91405 1.88483 1.88038 1.88813 2.14222 1.96183 2.17893 1.98584 1.82276 1.86152 1.95101 1.94179 1.89402 1.91835 1.92583 1.94296 1.88545 1.89030 1.89963 0.13439 -3.02783 1.35151 -2.79968 -0.79613 2.92522 -1.18868 0.83700 -1.17422 0.99506 3.02074 -1.00711 -3.08073 1.09884 3.07741 1.00379 -1.09982 1.03137 -1.07815 3.10355 -3.06634 1.10733 -0.99416 -1.29742 0.83903 2.86413 1.38793 -2.75880 -0.73370 2.97239 -0.19034 0.30040 -2.86233 -0.78902 -2.97559 1.28584 1.34637 -0.84020 -2.86196 -2.90083 1.19579 -0.82597 -0.75344 -2.87209 1.32775 -2.91568 1.24886 -0.83449 1.34367 -0.77498 -2.85833 3.11923 -1.08638 1.02479 1.05972 3.13729 -1.03472 -1.06085 1.01672 3.12790 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00001 -0.00003 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00005 -0.00010 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00003 -0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00008 -0.00002 0.00003 0.00001 -0.00010 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00009 0.00004 0.00001 -0.00006 -0.00005 -0.00004 0.00004 0.00009 0.00009 0.00012 0.00006 -0.00005 -0.00002 -0.00006 -0.00004 -0.00001 -0.00005 -0.00012 -0.00008 -0.00010 -0.00011 -0.00007 -0.00008 0.00004 0.00004 0.00000 0.00004 0.00004 0.00001 0.00042 0.00052 0.00043 0.00033 0.00042 0.00033 -0.00017 -0.00012 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00011 -0.00023 -0.00013 -0.00014 -0.00026 -0.00016 -0.00010 -0.00022 -0.00013 0.00003 0.00004 0.00002 0.00001 0.00002 0.00000 0.00004 0.00005 0.00003 0.00012 0.00001 -0.00003 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00005 -0.00010 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00003 -0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00008 -0.00002 0.00003 0.00001 -0.00010 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00009 0.00004 0.00001 -0.00006 -0.00005 -0.00004 0.00004 0.00009 0.00009 0.00012 0.00006 -0.00005 -0.00002 -0.00006 -0.00004 -0.00001 -0.00005 -0.00012 -0.00008 -0.00010 -0.00011 -0.00007 -0.00008 0.00004 0.00004 0.00000 0.00004 0.00004 0.00001 0.00042 0.00052 0.00043 0.00033 0.00042 0.00033 -0.00017 -0.00012 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00011 -0.00023 -0.00013 -0.00014 -0.00026 -0.00016 -0.00010 -0.00022 -0.00013 0.00003 0.00004 0.00002 0.00001 0.00002 0.00000 0.00004 0.00005 0.00003 3.44824 3.47060 2.29616 2.77193 2.75877 2.75753 2.76122 2.56596 1.91023 2.89869 2.90678 2.06900 2.06597 2.08989 2.06668 2.06102 2.06108 2.06513 2.06514 2.08915 2.06235 2.08967 2.06456 2.88210 2.06386 2.06032 2.06936 2.06196 2.06476 1.71989 1.93982 1.96337 1.93666 2.11372 2.01197 2.06507 1.97134 1.94234 1.88298 1.89395 1.90876 1.86111 1.98444 1.94358 1.86810 1.91142 1.89159 1.85929 1.97499 1.89053 1.85762 1.92224 1.92869 1.88660 1.91792 1.91651 1.96690 1.88708 1.88724 1.88617 1.93156 1.96250 1.91406 1.88484 1.88035 1.88814 2.14221 1.96183 2.17895 1.98584 1.82276 1.86151 1.95103 1.94183 1.89397 1.91844 1.92587 1.94298 1.88539 1.89026 1.89959 0.13443 -3.02774 1.35160 -2.79956 -0.79607 2.92517 -1.18870 0.83694 -1.17426 0.99505 3.02069 -1.00723 -3.08081 1.09875 3.07730 1.00372 -1.09990 1.03141 -1.07811 3.10355 -3.06629 1.10737 -0.99415 -1.29700 0.83954 2.86456 1.38826 -2.75838 -0.73337 2.97222 -0.19046 0.30035 -2.86233 -0.78903 -2.97560 1.28581 1.34638 -0.84018 -2.86196 -2.90085 1.19577 -0.82600 -0.75355 -2.87232 1.32762 -2.91581 1.24860 -0.83465 1.34357 -0.77520 -2.85845 3.11926 -1.08634 1.02481 1.05973 3.13731 -1.03472 -1.06081 1.01677 3.12793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001316 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.022371e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8247 1.8366 1.2151 1.4668 1.4599 1.4592 1.4612 1.3579 1.0108 1.5339 1.5382 1.0949 1.0933 1.1059 1.0936 1.0906 1.0907 1.0928 1.0928 1.1055 1.0913 1.1058 1.0925 1.5252 1.0921 1.0903 1.095 1.0911 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.5443 111.1431 112.4942 110.961 121.1042 115.2834 118.3192 112.9515 111.2859 107.8865 108.5142 109.3627 106.6361 113.702 111.3595 107.0345 109.5135 108.3783 106.5308 113.1595 108.3148 106.4349 110.1345 110.505 108.1003 109.8888 109.8077 112.6955 108.1235 108.1297 108.0686 110.6711 112.4427 109.6668 107.9925 107.7377 108.1816 122.7401 112.4048 124.8435 113.7803 104.4363 106.6574 111.7845 111.2566 108.5193 109.9134 110.3421 111.3236 108.0281 108.3065 108.841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 7.7001 -173.4817 77.4357 -160.4096 -45.6147 167.6028 -68.1063 47.9566 -67.278 57.0129 173.0758 -57.7033 -176.5129 62.9592 176.3224 57.5128 -63.0152 59.0931 -61.7733 177.8201 -175.6882 63.4454 -56.9612 -74.3366 48.0728 164.1025 79.5228 -158.0678 -42.038 170.3056 -10.9055 17.2118 -163.9994 -45.2076 -170.4887 73.673 77.1411 -48.14 -163.9783 -166.2053 68.5135 -47.3248 -43.169 -164.5588 76.0742 -167.056 71.5541 -47.8128 76.9867 -44.4031 -163.7701 178.7186 -62.2451 58.7162 60.7173 179.7537 -59.2851 -60.7823 58.254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 861.0029985610 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0287614441 0.000000 2.684035 0.000000 4.882458 4.893393 0.000000 2.657416 2.281560 3.097857 0.000000 4.705041 3.343090 2.512654 2.503814 0.000000 4.609914 4.057452 1.466821 2.895126 1.533933 0.000000 4.056785 2.826354 2.923430 1.461175 1.538218 2.561106 0.000000 5.119156 5.731286 1.459862 4.024054 3.791359 2.414027 4.223633 0.000000 6.220792 5.949147 1.459214 4.113957 3.050602 2.432830 3.506901 2.405123 0.000000 1.824668 1.215090 4.118992 1.357852 3.181765 3.577922 2.455343 4.844348 5.277931 0.000000 1.836554 2.872702 6.291495 4.030310 5.636034 5.674318 5.210905 6.522698 7.649295 2.774549 0.000000 2.820992 3.294013 6.295865 4.592534 5.575824 5.448766 5.570349 6.416598 7.673622 3.394255 1.525165 0.000000 5.768332 4.259110 2.930927 3.414018 1.094858 2.184265 2.152762 4.288680 2.929438 4.192471 6.698620 6.620761 0.000000 4.675829 2.898530 3.413044 2.893436 1.093259 2.139691 2.162506 4.518711 4.067573 3.100068 5.251500 5.019178 1.754792 0.000000 5.539667 4.867139 2.134545 3.972776 2.170094 1.105920 3.503027 2.758731 2.694643 4.540087 6.433222 5.981774 2.449847 2.527494 0.000000 3.806819 3.590302 2.070619 2.718913 2.146349 1.093631 2.898320 2.528612 3.348314 3.052759 4.762730 4.451108 3.055206 2.366397 1.762767 0.000000 4.420982 2.628582 3.995830 2.079915 2.170381 3.484416 1.090631 5.306295 4.462399 2.663050 5.325899 5.761377 2.562639 2.404977 4.318112 3.766918 0.000000 4.696181 3.829060 2.800924 2.055813 2.175093 2.947319 1.090669 4.152833 3.036503 3.300362 6.056410 6.512355 2.416705 3.056412 3.862685 3.491162 1.765830 0.000000 4.327612 5.294561 2.100216 3.789627 4.006222 2.645428 4.328877 1.092815 3.353700 4.360042 5.667421 5.542428 4.726463 4.554719 3.117478 2.282619 5.373305 4.454730 0.000000 5.608858 6.465237 2.099209 4.537099 4.592296 3.361975 4.785692 1.092821 2.634711 5.474782 7.162169 7.210148 5.007918 5.424575 3.755424 3.536342 5.873943 4.497035 1.769600 0.000000 5.956452 6.408573 2.144485 4.912008 4.216550 2.734555 4.957660 1.105534 2.726959 5.641999 7.194357 6.876071 4.580494 4.844116 2.620309 2.912913 6.009098 4.944213 1.779978 1.779295 0.000000 6.371332 5.712928 2.108232 3.966270 2.709720 2.691624 3.032413 3.358340 1.091341 5.175403 7.751898 7.858220 2.317532 3.762373 3.034001 3.701044 3.827506 2.437475 4.187034 3.621272 3.741998 0.000000 6.988622 6.611949 2.141058 4.986897 3.504631 2.745377 4.310494 2.726647 1.105806 6.040015 8.295815 8.136737 3.223735 4.385487 2.539500 3.689660 5.214794 3.974356 3.735859 3.058982 2.583229 1.777465 0.000000 6.624329 6.660690 2.096650 4.619950 4.009179 3.374080 4.176077 2.627927 1.092511 5.861946 8.195536 8.340728 3.918982 5.059217 3.705818 4.156233 5.135440 3.506767 3.616505 2.382398 3.047496 1.763830 1.780539 0.000000 2.680499 3.146654 2.618816 1.010842 2.933391 2.836929 2.102021 3.316660 3.738197 2.041522 4.324122 4.879019 3.810582 3.508796 3.935122 2.628467 2.942982 2.314303 3.051483 3.693863 4.308647 3.814969 4.661549 4.076649 0.000000 2.359194 3.898008 7.079964 4.862622 6.643109 6.590966 6.140077 7.173132 8.464198 3.692502 1.092140 2.180649 7.714940 6.315363 7.363557 5.649147 6.276347 6.909921 6.247167 7.719611 7.869432 8.622408 9.139318 8.924920 5.028648 0.000000 2.389466 2.486533 6.679347 4.082579 5.659295 5.983350 5.115378 7.118157 7.945613 2.750910 1.090268 2.172677 6.659068 5.195080 6.765444 5.190130 5.004906 5.999238 6.363946 7.772069 7.816992 7.899239 8.625252 8.533250 4.590197 1.771402 0.000000 3.782462 3.999910 7.340367 5.574798 6.458241 6.415248 6.484944 7.469583 8.697299 4.312914 2.159385 1.095047 7.464586 5.789174 6.875335 5.438305 6.561693 7.466550 6.595901 8.283807 7.875917 8.848362 9.123211 9.398113 5.930503 2.524475 2.516126 0.000000 3.043997 2.718864 5.712861 4.140553 4.716239 4.692646 4.891492 5.988063 7.019394 3.010484 2.161873 1.091132 5.717784 4.053576 5.154490 3.765620 5.057639 5.895326 5.236178 6.874289 6.384039 7.139676 7.420599 7.782843 4.547577 3.079832 2.504800 1.768972 0.000000 3.029138 4.056220 6.166439 4.914806 5.853824 5.433368 5.955840 6.039148 7.592225 3.895438 2.175285 1.092613 6.912027 5.407469 5.900458 4.361362 6.322711 6.821670 5.078321 6.803497 6.429583 7.926029 7.999506 8.202772 4.991305 2.535468 3.083593 1.773287 1.776059 0.000000 C8H18N2OS C1 1 C1 1 C1 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1614,.6598,-1.0265;-1.6764,-1.6057,.3285;2.6326,.6731,-.1014;.0478,-.8146,-.9392;1.6001,-1.3635,.9471;1.916,.1334,1.059;1.0418,-1.7573,-.4311;2.6487,2.1327,-.0782;3.9849,.138,-.2208;-1.2091,-.7765,-.4268;-3.6539,.4556,.0241;-3.4605,.9197,1.464;2.4866,-1.9731,1.1502;.8667,-1.6106,1.7193;2.4676,.3253,1.9981;.972,.6802,1.1354;.5832,-2.7456,-.3819;1.8417,-1.7914,-1.1717;1.6254,2.5154,-.0543;3.1326,2.5121,-.9816;3.1886,2.5395,.7966;3.9622,-.9491,-.3143;4.6181,.3929,.6491;4.4612,.5394,-1.1184;.4234,.0285,-1.3512;-4.4277,1.0323,-.4872;-3.9238,-.5999,-.0182;-4.3919,.7912,2.0255;-2.6867,.326,1.9532;-3.1765,1.9739,1.507; 1.3332655 0.3965378 0.3623084 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.51D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.825709059339 -898.825709059 1 8.960112701391e+02 -3.834102749370e+03 1.178291533055e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415262467 LenY= 1415108362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9284 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.82% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.83D-14 1.08D-09 XBig12= 1.15D+02 2.08D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.08D-09 XBig12= 2.26D+01 6.35D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 3.10D-01 6.17D-02. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 7.19D-04 2.44D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 1.46D-06 1.25D-04. 66 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.82D-09 3.73D-06. 11 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 1.95D-12 1.59D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 2.01D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 530 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.735 -7.429 132.048 -4.611 -4.078 122.719 207.170 -8.734 196.553 -10.362 -16.106 187.077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13600.600S 2024-09-11T05:59:23.000 -88.84774 -19.10176 -14.34077 -14.31891 -10.29404 -10.20930 -10.20079 -10.20061 -10.19680 -10.19561 -10.17496 -10.16276 -7.93453 -5.89816 -5.89442 -5.88883 -1.05456 -0.94044 -0.92820 -0.80540 -0.78303 -0.72569 -0.71777 -0.69529 -0.64560 -0.60992 -0.58852 -0.57391 -0.50957 -0.49211 -0.48661 -0.47651 -0.46372 -0.45406 -0.44587 -0.43352 -0.42354 -0.41028 -0.40392 -0.39885 -0.38688 -0.38455 -0.38002 -0.37051 -0.35604 -0.35047 -0.34528 -0.33175 -0.27484 -0.26431 -0.24254 -0.23263 -0.00671 0.00045 0.00882 0.00926 0.01590 0.02074 0.02907 0.03364 0.03857 0.04005 0.04495 0.04857 0.05137 0.06063 0.06291 0.07216 0.07619 0.07934 0.08434 0.08982 0.09312 0.09568 0.09757 0.10445 0.10763 0.11356 0.11875 0.12215 0.12674 0.12794 0.13541 0.13981 0.14284 0.14782 0.15416 0.16347 0.16857 0.17376 0.17569 0.17915 0.18396 0.18955 0.19230 0.19558 0.20226 0.20421 0.20922 0.21651 0.22143 0.22555 0.22932 0.23310 0.23650 0.24378 0.24801 0.25042 0.25390 0.26111 0.26340 0.26753 0.27523 0.27855 0.28923 0.29301 0.29635 0.30186 0.31038 0.32320 0.32371 0.32998 0.33343 0.34784 0.34876 0.35638 0.36013 0.36456 0.37283 0.37694 0.38501 0.41337 0.42133 0.42543 0.43036 0.45066 0.46454 0.47708 0.49404 0.50456 0.51452 0.52409 0.52590 0.53304 0.53889 0.54769 0.56025 0.57080 0.58078 0.58835 0.59506 0.60419 0.61174 0.61649 0.64212 0.64854 0.65965 0.66484 0.67148 0.68009 0.68216 0.68900 0.69367 0.69580 0.70450 0.71589 0.71693 0.72303 0.72521 0.73403 0.74430 0.75217 0.76272 0.78176 0.78663 0.79384 0.81348 0.83034 0.85089 0.85555 0.87171 0.87573 0.89432 0.91303 0.92473 0.93852 0.95333 0.95922 0.98843 1.01270 1.03198 1.04029 1.06161 1.07196 1.08314 1.09209 1.11561 1.12211 1.13479 1.18174 1.18941 1.20759 1.22177 1.24291 1.25954 1.28384 1.31049 1.32657 1.34957 1.38312 1.38656 1.40170 1.42363 1.43409 1.45306 1.46589 1.46972 1.47961 1.48456 1.52963 1.53842 1.54064 1.55055 1.55719 1.56355 1.57534 1.57996 1.58595 1.60146 1.60994 1.61210 1.61813 1.63304 1.64903 1.65760 1.67427 1.69320 1.69561 1.70688 1.71773 1.72345 1.72783 1.74064 1.74343 1.75369 1.76028 1.76819 1.77847 1.80720 1.81151 1.83953 1.84325 1.86026 1.87258 1.88399 1.89800 1.92771 1.94825 1.95899 1.98924 1.99425 2.02315 2.03019 2.03955 2.05425 2.07310 2.07820 2.09072 2.10777 2.12577 2.14162 2.15155 2.16758 2.17810 2.23895 2.24592 2.27454 2.28374 2.29710 2.31418 2.34508 2.39522 2.41778 2.42676 2.43590 2.45386 2.45925 2.46864 2.49742 2.49775 2.51388 2.52345 2.53217 2.54223 2.55300 2.56386 2.57627 2.58643 2.59366 2.61861 2.62452 2.62767 2.64212 2.64968 2.66167 2.67468 2.68222 2.69806 2.70196 2.71802 2.73639 2.76334 2.77346 2.79124 2.80559 2.82706 2.83975 2.84640 2.87882 2.90036 2.90809 2.92549 2.93901 2.96331 2.98286 2.99395 3.04372 3.07123 3.09915 3.13582 3.15740 3.17640 3.28706 3.35205 3.37103 3.41893 3.53786 3.57059 3.59019 3.64038 3.69632 3.74241 3.75353 3.76187 3.77817 3.80256 3.80460 3.82466 3.83287 3.84894 3.89800 3.95292 3.99307 4.13380 4.15997 4.21217 4.33250 4.81124 4.86025 4.86790 4.91731 5.09465 5.24805 5.75352 7.94112 17.34450 17.48031 17.49837 23.82889 23.84616 23.85942 23.89648 23.91512 23.93970 23.94717 23.96236 35.52246 35.60175 49.99447 189.10827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.216285 -0.298593 -0.053399 0.010753 -0.165061 -0.414236 -0.276145 -0.320018 -0.363157 -0.317846 -0.245831 -0.601765 0.148365 0.177118 0.137260 0.168178 0.177557 0.144873 0.140892 0.134143 0.124958 0.132283 0.123106 0.136498 0.258767 0.170763 0.203855 0.137619 0.167671 0.145106 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.216285 -0.298593 -0.053399 0.269520 0.160423 -0.108798 0.046285 0.079975 0.028730 -0.317846 0.128787 -0.151369 -0.00000 9.58008382e-01 5.42246622e-01 1.22725942e-01 1.64735456e+02 -7.42924451e+00 1.32047840e+02 -4.61077030e+00 -4.07793181e+00 1.22719236e+02 -2.6444 0.0015 0.0024 0.0024 2.5937 8.2850 18.3102 36.1461 53.2005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1926 36.1353 53.1857 66.3842 92.8177 99.0268 129.0495 196.6661 227.4948 252.9353 261.8131 281.7403 296.1310 319.2020 353.0649 370.8303 400.7658 425.2505 455.4625 467.4906 572.7982 614.2377 655.2429 684.6244 755.0941 770.3353 808.8204 840.0885 897.8245 967.9356 980.6258 1009.1362 1059.2172 1067.1989 1076.9957 1083.7785 1086.9205 1098.6275 1121.1064 1175.8165 1202.1867 1210.9036 1271.7779 1285.1134 1290.4036 1299.3407 1308.1729 1327.7597 1379.9839 1396.4096 1411.3637 1420.9114 1445.9367 1461.2993 1475.1412 1479.2409 1485.7231 1489.7510 1491.1535 1499.1468 1503.3199 1507.7206 1511.5637 1515.1787 1520.3608 1741.5519 2908.9022 2911.3406 2922.8196 3023.1676 3033.7033 3050.5931 3053.5818 3059.9848 3062.0907 3067.7877 3079.8666 3085.3623 3094.1084 3104.0664 3105.7954 3116.0218 3125.3038 3594.3030 3.7979 4.7149 2.8863 3.9380 3.9926 3.4522 2.9845 1.7012 1.6370 1.3092 1.5106 1.3828 2.1993 2.8527 2.7500 3.1122 2.0547 2.4481 2.5588 7.7501 1.5433 2.3822 4.7186 4.8630 1.5590 1.2248 3.0740 3.2136 2.8161 2.0805 2.0326 2.1614 1.7927 1.4065 1.8969 1.8887 1.9797 2.3576 1.3121 1.4822 1.7758 2.5165 1.4282 1.1880 1.5062 2.1662 1.2623 1.1682 1.3748 1.2823 1.2162 1.3324 1.1543 1.0913 1.1843 1.0730 1.0670 1.0395 1.0558 1.0668 1.0415 1.0588 1.1575 1.1049 1.3883 9.4210 1.0717 1.0611 1.0638 1.0381 1.0655 1.0757 1.0800 1.0614 1.0701 1.0668 1.0923 1.0986 1.1037 1.1023 1.1001 1.1068 1.1054 1.0772 0.0007 0.0036 0.0048 0.0102 0.0203 0.0199 0.0293 0.0388 0.0499 0.0493 0.0610 0.0647 0.1136 0.1713 0.2020 0.2522 0.1944 0.2608 0.3127 0.9979 0.2983 0.5296 1.1936 1.3429 0.5237 0.4282 1.1849 1.3362 1.3375 1.1484 1.1516 1.2968 1.1850 0.9438 1.2963 1.3070 1.3780 1.6765 0.9717 1.2073 1.5121 2.1740 1.3610 1.1560 1.4777 2.1548 1.2728 1.2134 1.5426 1.4732 1.4274 1.5849 1.4219 1.3730 1.5184 1.3833 1.3877 1.3592 1.3832 1.4126 1.3868 1.4181 1.5582 1.4946 1.8907 16.8353 5.3428 5.2991 5.3543 5.5902 5.7776 5.8980 5.9334 5.8557 5.9119 5.9152 6.1045 6.1615 6.2257 6.2574 6.2519 6.3319 6.3614 8.1994 0.1551 0.1347 0.3995 5.8864 2.3091 0.6700 0.2194 3.9803 0.5893 0.9403 1.7109 1.0424 3.3527 5.4408 11.4428 1.4956 7.8510 4.0605 2.7659 4.0973 88.4650 29.4886 6.4259 3.9208 10.0057 5.2615 30.0647 21.5606 18.6971 16.3049 9.6677 46.6724 24.1480 1.1250 6.3953 1.6026 10.4131 1.5333 3.8666 7.9186 13.7331 243.9048 34.8028 1.0763 3.3134 26.0018 13.9079 37.0797 6.9114 5.7759 7.0997 3.7982 1.6984 9.9413 1.1983 13.7146 16.2804 7.6670 11.5165 8.2805 5.5574 14.0623 58.4833 62.6995 193.2189 256.1379 31.2220 45.7242 215.7218 33.2121 25.2018 6.4539 40.5468 12.5180 24.7004 12.5334 44.1373 26.0796 31.4966 33.5750 7.4213 15.1054 12.0062 60.6414 0.04 -0.04 -0.05 0.04 -0.01 0.01 -0.11 0.01 0.03 0.01 -0.08 -0.07 -0.03 -0.06 -0.03 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -898.8257091 3.689E-9 6.965E-6 0.2630379 0.2780111 -898.547698 -898.5467538 -898.606566 5.4278587,-2.664125,-2.7637337,-3.3913825,-1.1028486,0.5648418 C01 [X(C8H18N2O1S1)] 0.9273572 0.5817155 0.1687862 -0.5087887 0.2557904 -0.034797 0.387213 -0.4058454 0.0725905 -0.1822832 0.1048813 -0.2215298 -0.8496025 -0.0710099 0.1169435 -0.0624759 -0.9819522 0.4063419 0.1615617 0.4772791 -0.6063015 -0.7234901 -0.0986262 -0.0417389 -0.1325853 -0.6400091 -0.0400383 -0.0798241 -0.0056908 -0.6333855 -1.546308 0.1863912 -0.013423 0.3453661 -0.3921229 -0.0255029 0.2463617 -0.0163325 -0.5057301 0.0564722 -0.0305555 0.005022 0.014807 0.0066211 -0.017236 -0.0012665 0.0008966 -0.0062676 0.352432 0.1945798 -0.0294959 0.1861431 0.2040723 -0.0548474 -0.0382621 -0.0818702 0.4805258 0.5227555 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0.074029 -0.0049811 0.1400393 -0.0260556 -0.0379873 -0.000386 0.0414864 -0.091555 0.0564093 0.0192472 0.0448185 -0.0572365 0.0117254 0.0246589 0.0773977 -0.0658121 -0.0149248 -0.0235996 -0.1205546 -0.0432217 0.0019083 0.0239422 0.0350915 165.6351172|-5.8518273|131.4497842|-2.1487315|-4.6228923|122.4176309 -0.000006808 0.000013578 -0.000006623 0.000002286 0.000009650 -0.000006877 -0.000001087 -0.000001980 -0.000004837 -0.000011835 -0.000005767 0.000010229 -0.000000837 0.000008460 -0.000014561 -0.000003955 -0.000015038 0.000005630 -0.000001273 0.000022051 0.000006972 0.000001449 0.000006165 0.000004733 0.000003098 0.000001348 0.000005664 0.000001761 -0.000019641 0.000007704 0.000008751 0.000007311 0.000014334 -0.000002523 -0.000009654 -0.000024691 0.000003230 -0.000006721 0.000003688 -0.000001005 -0.000002545 0.000005109 0.000000396 0.000003022 0.000002092 -0.000003305 0.000004482 0.000001118 0.000005400 -0.000011238 -0.000005893 0.000003851 -0.000004814 -0.000005846 -0.000003497 0.000002288 -0.000002676 -0.000000263 0.000002597 -0.000003051 0.000000671 -0.000001585 0.000002051 -0.000000105 -0.000005723 -0.000003202 -0.000000297 -0.000000207 0.000001233 0.000002910 -0.000000757 -0.000004519 0.000009878 0.000002278 -0.000003227 -0.000003457 -0.000000637 -0.000003198 -0.000002877 -0.000002815 -0.000003785 -0.000003494 0.000001494 0.000011596 0.000002238 -0.000000821 0.000007021 0.000000700 0.000005218 0.000003810 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0476,.5156,-1.1952;-1.5428,-1.7212,.1998;2.6865,.7303,-.0204;.212,-.8665,-.9816;1.6839,-1.3416,.9874;1.9323,.1676,1.1048;1.2155,-1.765,-.4152;2.6419,2.1894,-.007;4.0639,.2505,-.065;-1.0706,-.8773,-.536;-3.5838,.2557,-.2228;-3.4856,.7347,1.2219;2.5826,-1.9132,1.2411;.9216,-1.6145,1.7219;2.4255,.3868,2.0701;.9641,.6756,1.1276;.7955,-2.771,-.383;2.054,-1.7701,-1.1127;1.6041,2.53,-.0396;3.1569,2.5837,-.8866;3.1181,2.6224,.8919;4.0904,-.8371,-.1516;4.6395,.5356,.8351;4.57,.6664,-.9392;.5742,-.0108,-1.3795;-4.3525,.7975,-.7781;-3.8079,-.8102,-.2714;-4.4392,.571,1.7347;-2.715,.1758,1.7552;-3.2474,1.7999,1.272; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0476,.5156,-1.1952;-1.5428,-1.7212,.1998;2.6865,.7303,-.0204;.212,-.8665,-.9816;1.6839,-1.3416,.9874;1.9323,.1676,1.1048;1.2155,-1.765,-.4152;2.6419,2.1894,-.007;4.0639,.2505,-.065;-1.0706,-.8773,-.536;-3.5838,.2557,-.2228;-3.4856,.7347,1.2219;2.5826,-1.9132,1.2411;.9216,-1.6145,1.7219;2.4255,.3868,2.0701;.9641,.6756,1.1276;.7955,-2.771,-.383;2.054,-1.7701,-1.1127;1.6041,2.53,-.0396;3.1569,2.5837,-.8866;3.1181,2.6224,.8919;4.0904,-.8371,-.1516;4.6395,.5356,.8351;4.57,.6664,-.9392;.5742,-.0108,-1.3795;-4.3525,.7975,-.7781;-3.8079,-.8102,-.2714;-4.4392,.571,1.7347;-2.715,.1758,1.7552;-3.2474,1.7999,1.272; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction prothiocarb CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 861.0029985610 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0287614441 0.000000 2.684035 0.000000 4.882458 4.893393 0.000000 2.657416 2.281560 3.097857 0.000000 4.705041 3.343090 2.512654 2.503814 0.000000 4.609914 4.057452 1.466821 2.895126 1.533933 0.000000 4.056785 2.826354 2.923430 1.461175 1.538218 2.561106 0.000000 5.119156 5.731286 1.459862 4.024054 3.791359 2.414027 4.223633 0.000000 6.220792 5.949147 1.459214 4.113957 3.050602 2.432830 3.506901 2.405123 0.000000 1.824668 1.215090 4.118992 1.357852 3.181765 3.577922 2.455343 4.844348 5.277931 0.000000 1.836554 2.872702 6.291495 4.030310 5.636034 5.674318 5.210905 6.522698 7.649295 2.774549 0.000000 2.820992 3.294013 6.295865 4.592534 5.575824 5.448766 5.570349 6.416598 7.673622 3.394255 1.525165 0.000000 5.768332 4.259110 2.930927 3.414018 1.094858 2.184265 2.152762 4.288680 2.929438 4.192471 6.698620 6.620761 0.000000 4.675829 2.898530 3.413044 2.893436 1.093259 2.139691 2.162506 4.518711 4.067573 3.100068 5.251500 5.019178 1.754792 0.000000 5.539667 4.867139 2.134545 3.972776 2.170094 1.105920 3.503027 2.758731 2.694643 4.540087 6.433222 5.981774 2.449847 2.527494 0.000000 3.806819 3.590302 2.070619 2.718913 2.146349 1.093631 2.898320 2.528612 3.348314 3.052759 4.762730 4.451108 3.055206 2.366397 1.762767 0.000000 4.420982 2.628582 3.995830 2.079915 2.170381 3.484416 1.090631 5.306295 4.462399 2.663050 5.325899 5.761377 2.562639 2.404977 4.318112 3.766918 0.000000 4.696181 3.829060 2.800924 2.055813 2.175093 2.947319 1.090669 4.152833 3.036503 3.300362 6.056410 6.512355 2.416705 3.056412 3.862685 3.491162 1.765830 0.000000 4.327612 5.294561 2.100216 3.789627 4.006222 2.645428 4.328877 1.092815 3.353700 4.360042 5.667421 5.542428 4.726463 4.554719 3.117478 2.282619 5.373305 4.454730 0.000000 5.608858 6.465237 2.099209 4.537099 4.592296 3.361975 4.785692 1.092821 2.634711 5.474782 7.162169 7.210148 5.007918 5.424575 3.755424 3.536342 5.873943 4.497035 1.769600 0.000000 5.956452 6.408573 2.144485 4.912008 4.216550 2.734555 4.957660 1.105534 2.726959 5.641999 7.194357 6.876071 4.580494 4.844116 2.620309 2.912913 6.009098 4.944213 1.779978 1.779295 0.000000 6.371332 5.712928 2.108232 3.966270 2.709720 2.691624 3.032413 3.358340 1.091341 5.175403 7.751898 7.858220 2.317532 3.762373 3.034001 3.701044 3.827506 2.437475 4.187034 3.621272 3.741998 0.000000 6.988622 6.611949 2.141058 4.986897 3.504631 2.745377 4.310494 2.726647 1.105806 6.040015 8.295815 8.136737 3.223735 4.385487 2.539500 3.689660 5.214794 3.974356 3.735859 3.058982 2.583229 1.777465 0.000000 6.624329 6.660690 2.096650 4.619950 4.009179 3.374080 4.176077 2.627927 1.092511 5.861946 8.195536 8.340728 3.918982 5.059217 3.705818 4.156233 5.135440 3.506767 3.616505 2.382398 3.047496 1.763830 1.780539 0.000000 2.680499 3.146654 2.618816 1.010842 2.933391 2.836929 2.102021 3.316660 3.738197 2.041522 4.324122 4.879019 3.810582 3.508796 3.935122 2.628467 2.942982 2.314303 3.051483 3.693863 4.308647 3.814969 4.661549 4.076649 0.000000 2.359194 3.898008 7.079964 4.862622 6.643109 6.590966 6.140077 7.173132 8.464198 3.692502 1.092140 2.180649 7.714940 6.315363 7.363557 5.649147 6.276347 6.909921 6.247167 7.719611 7.869432 8.622408 9.139318 8.924920 5.028648 0.000000 2.389466 2.486533 6.679347 4.082579 5.659295 5.983350 5.115378 7.118157 7.945613 2.750910 1.090268 2.172677 6.659068 5.195080 6.765444 5.190130 5.004906 5.999238 6.363946 7.772069 7.816992 7.899239 8.625252 8.533250 4.590197 1.771402 0.000000 3.782462 3.999910 7.340367 5.574798 6.458241 6.415248 6.484944 7.469583 8.697299 4.312914 2.159385 1.095047 7.464586 5.789174 6.875335 5.438305 6.561693 7.466550 6.595901 8.283807 7.875917 8.848362 9.123211 9.398113 5.930503 2.524475 2.516126 0.000000 3.043997 2.718864 5.712861 4.140553 4.716239 4.692646 4.891492 5.988063 7.019394 3.010484 2.161873 1.091132 5.717784 4.053576 5.154490 3.765620 5.057639 5.895326 5.236178 6.874289 6.384039 7.139676 7.420599 7.782843 4.547577 3.079832 2.504800 1.768972 0.000000 3.029138 4.056220 6.166439 4.914806 5.853824 5.433368 5.955840 6.039148 7.592225 3.895438 2.175285 1.092613 6.912027 5.407469 5.900458 4.361362 6.322711 6.821670 5.078321 6.803497 6.429583 7.926029 7.999506 8.202772 4.991305 2.535468 3.083593 1.773287 1.776059 0.000000 C8H18N2OS C1 1 C1 1 C1 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1614,.6598,-1.0265;-1.6764,-1.6057,.3285;2.6326,.6731,-.1014;.0478,-.8146,-.9392;1.6001,-1.3635,.9471;1.916,.1334,1.059;1.0418,-1.7573,-.4311;2.6487,2.1327,-.0782;3.9849,.138,-.2208;-1.2091,-.7765,-.4268;-3.6539,.4556,.0241;-3.4605,.9197,1.464;2.4866,-1.9731,1.1502;.8667,-1.6106,1.7193;2.4676,.3253,1.9981;.972,.6802,1.1354;.5832,-2.7456,-.3819;1.8417,-1.7914,-1.1717;1.6254,2.5154,-.0543;3.1326,2.5121,-.9816;3.1886,2.5395,.7966;3.9622,-.9491,-.3143;4.6181,.3929,.6491;4.4612,.5394,-1.1184;.4234,.0285,-1.3512;-4.4277,1.0323,-.4872;-3.9238,-.5999,-.0182;-4.3919,.7912,2.0255;-2.6867,.326,1.9532;-3.1765,1.9739,1.507; 1.3332655 0.3965378 0.3623084 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.51D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.825709059349 -898.825709059 1 8.960112715788e+02 -3.834102750396e+03 1.178291532641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415262467 LenY= 1415108362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT111.400S 2024-09-11T05:59:37.000 -88.84774 -19.10176 -14.34077 -14.31892 -10.29404 -10.20930 -10.20079 -10.20061 -10.19680 -10.19561 -10.17496 -10.16276 -7.93453 -5.89816 -5.89442 -5.88883 -1.05456 -0.94044 -0.92820 -0.80540 -0.78303 -0.72569 -0.71777 -0.69529 -0.64560 -0.60992 -0.58852 -0.57391 -0.50957 -0.49211 -0.48661 -0.47651 -0.46372 -0.45406 -0.44587 -0.43352 -0.42354 -0.41028 -0.40392 -0.39885 -0.38688 -0.38455 -0.38002 -0.37051 -0.35604 -0.35047 -0.34528 -0.33175 -0.27484 -0.26431 -0.24254 -0.23263 -0.00671 0.00045 0.00882 0.00926 0.01590 0.02074 0.02907 0.03364 0.03857 0.04005 0.04495 0.04857 0.05137 0.06063 0.06291 0.07216 0.07619 0.07934 0.08434 0.08982 0.09312 0.09568 0.09757 0.10445 0.10763 0.11356 0.11875 0.12215 0.12674 0.12794 0.13541 0.13981 0.14284 0.14782 0.15416 0.16347 0.16857 0.17376 0.17569 0.17915 0.18396 0.18955 0.19230 0.19558 0.20226 0.20421 0.20922 0.21651 0.22143 0.22555 0.22932 0.23310 0.23650 0.24378 0.24801 0.25042 0.25390 0.26111 0.26340 0.26753 0.27523 0.27855 0.28923 0.29301 0.29635 0.30186 0.31038 0.32320 0.32371 0.32998 0.33343 0.34784 0.34876 0.35638 0.36013 0.36456 0.37283 0.37694 0.38501 0.41337 0.42133 0.42543 0.43036 0.45066 0.46454 0.47708 0.49404 0.50456 0.51452 0.52409 0.52590 0.53304 0.53889 0.54769 0.56025 0.57080 0.58078 0.58835 0.59506 0.60419 0.61174 0.61649 0.64212 0.64854 0.65965 0.66484 0.67148 0.68009 0.68216 0.68900 0.69367 0.69580 0.70450 0.71589 0.71693 0.72303 0.72521 0.73403 0.74430 0.75217 0.76272 0.78176 0.78663 0.79384 0.81348 0.83034 0.85089 0.85555 0.87171 0.87573 0.89432 0.91303 0.92473 0.93852 0.95333 0.95922 0.98843 1.01270 1.03198 1.04029 1.06161 1.07196 1.08314 1.09209 1.11561 1.12211 1.13479 1.18174 1.18941 1.20759 1.22177 1.24291 1.25954 1.28384 1.31049 1.32657 1.34957 1.38312 1.38656 1.40170 1.42363 1.43409 1.45306 1.46589 1.46972 1.47961 1.48456 1.52963 1.53842 1.54064 1.55055 1.55719 1.56355 1.57534 1.57996 1.58595 1.60146 1.60994 1.61210 1.61813 1.63304 1.64903 1.65760 1.67427 1.69320 1.69561 1.70688 1.71773 1.72345 1.72783 1.74064 1.74343 1.75369 1.76028 1.76819 1.77847 1.80720 1.81151 1.83953 1.84325 1.86026 1.87258 1.88399 1.89800 1.92771 1.94825 1.95899 1.98924 1.99425 2.02315 2.03019 2.03955 2.05425 2.07310 2.07820 2.09072 2.10777 2.12577 2.14162 2.15155 2.16758 2.17810 2.23895 2.24592 2.27454 2.28374 2.29710 2.31418 2.34508 2.39522 2.41778 2.42676 2.43590 2.45386 2.45925 2.46864 2.49742 2.49775 2.51388 2.52345 2.53217 2.54223 2.55300 2.56386 2.57627 2.58643 2.59366 2.61861 2.62452 2.62767 2.64212 2.64968 2.66167 2.67468 2.68222 2.69806 2.70196 2.71802 2.73639 2.76334 2.77346 2.79124 2.80559 2.82706 2.83975 2.84640 2.87882 2.90036 2.90809 2.92549 2.93901 2.96331 2.98286 2.99395 3.04372 3.07123 3.09915 3.13582 3.15740 3.17640 3.28706 3.35205 3.37103 3.41893 3.53786 3.57059 3.59019 3.64038 3.69632 3.74241 3.75353 3.76187 3.77817 3.80256 3.80460 3.82466 3.83287 3.84894 3.89800 3.95292 3.99307 4.13380 4.15997 4.21217 4.33250 4.81124 4.86025 4.86790 4.91731 5.09465 5.24805 5.75352 7.94112 17.34450 17.48031 17.49837 23.82889 23.84616 23.85942 23.89648 23.91512 23.93970 23.94717 23.96236 35.52246 35.60175 49.99447 189.10827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.216285 -0.298593 -0.053399 0.010753 -0.165061 -0.414235 -0.276145 -0.320018 -0.363157 -0.317846 -0.245830 -0.601765 0.148365 0.177118 0.137260 0.168177 0.177558 0.144873 0.140892 0.134143 0.124958 0.132283 0.123107 0.136498 0.258767 0.170763 0.203855 0.137619 0.167671 0.145106 -0.00000 2.4350 1.3783 0.3119 2.8153 -75.9677 -85.9009 -86.2152 -4.9284 -2.0347 1.0828 6.7269 -3.2063 -3.5206 -4.9284 -2.0347 1.0828 -18.6837 -1.8260 1.9220 12.2152 9.3009 -1.4209 5.1665 -1.0239 -4.4767 -4.4972 -3130.0915 -805.5898 -496.9545 -27.7101 -34.8586 -11.4178 1.0107 -21.1628 -7.8215 -685.2744 -640.1330 -218.0475 -4.2411 -1.0982 5.8288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON27 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction prothiocarb CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8257091 RMSD=3.872e-09 Dipole=0.9273558,0.5817163,0.1687855 Quadrupole=5.4278637,-2.6641292,-2.7637345,-3.3913832,-1.1028414,0.5648421 PG=C01 [X(C8H18N2O1S1)] 0 -2.0476350034 0.5155693534 -1.1952220549 0 -1.5427961855 -1.721200055 0.1997842336 0 2.6865105818 0.7302841578 -0.0204187813 0 0.212023292 -0.8665182094 -0.9815899507 0 1.6839389767 -1.3415769513 0.9873860831 0 1.9323287605 0.1675516157 1.1047949135 0 1.2154839262 -1.7650397836 -0.4152345701 0 2.64194501 2.1894037591 -0.0069986828 0 4.0638696502 0.2504891685 -0.0649565643 0 -1.0705882612 -0.8773478199 -0.5359987354 0 -3.5837952787 0.2557077999 -0.2227943855 0 -3.485574301 0.7347086458 1.2218641367 0 2.5825885721 -1.9132163573 1.2411027159 0 0.9215932931 -1.6145411952 1.7219157148 0 2.4255242338 0.3867595926 2.0700742621 0 0.9641423912 0.6756113543 1.1275898058 0 0.7955079306 -2.7710485476 -0.38296163 0 2.0539552126 -1.7700969545 -1.112729647 0 1.6040607437 2.5299628764 -0.0395580653 0 3.1568580418 2.583726603 -0.8865619665 0 3.1180547756 2.6224474156 0.8918881418 0 4.090359625 -0.8370868876 -0.1515662307 0 4.6395267256 0.5355902422 0.8351232365 0 4.5700267134 0.6664372976 -0.9392404702 0 0.5742063889 -0.0107902475 -1.3795284489 0 -4.3524754408 0.797520891 -0.7780780777 0 -3.8079239317 -0.8101647612 -0.2714477601 0 -4.4391544345 0.5710368338 1.7347224111 0 -2.7150152497 0.1758352696 1.7552193977 0 -3.2473546255 1.7998594688 1.2719518791 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0476,.5156,-1.1952;-1.5428,-1.7212,.1998;2.6865,.7303,-.0204;.212,-.8665,-.9816;1.6839,-1.3416,.9874;1.9323,.1676,1.1048;1.2155,-1.765,-.4152;2.6419,2.1894,-.007;4.0639,.2505,-.065;-1.0706,-.8773,-.536;-3.5838,.2557,-.2228;-3.4856,.7347,1.2219;2.5826,-1.9132,1.2411;.9216,-1.6145,1.7219;2.4255,.3868,2.0701;.9641,.6756,1.1276;.7955,-2.771,-.383;2.054,-1.7701,-1.1127;1.6041,2.53,-.0396;3.1569,2.5837,-.8866;3.1181,2.6224,.8919;4.0904,-.8371,-.1516;4.6395,.5356,.8351;4.57,.6664,-.9392;.5742,-.0108,-1.3795;-4.3525,.7975,-.7781;-3.8079,-.8102,-.2714;-4.4392,.571,1.7347;-2.715,.1758,1.7552;-3.2474,1.7999,1.272; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum prothiocarb CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 861.0029985610 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0287614441 0.000000 2.684035 0.000000 4.882458 4.893393 0.000000 2.657416 2.281560 3.097857 0.000000 4.705041 3.343090 2.512654 2.503814 0.000000 4.609914 4.057452 1.466821 2.895126 1.533933 0.000000 4.056785 2.826354 2.923430 1.461175 1.538218 2.561106 0.000000 5.119156 5.731286 1.459862 4.024054 3.791359 2.414027 4.223633 0.000000 6.220792 5.949147 1.459214 4.113957 3.050602 2.432830 3.506901 2.405123 0.000000 1.824668 1.215090 4.118992 1.357852 3.181765 3.577922 2.455343 4.844348 5.277931 0.000000 1.836554 2.872702 6.291495 4.030310 5.636034 5.674318 5.210905 6.522698 7.649295 2.774549 0.000000 2.820992 3.294013 6.295865 4.592534 5.575824 5.448766 5.570349 6.416598 7.673622 3.394255 1.525165 0.000000 5.768332 4.259110 2.930927 3.414018 1.094858 2.184265 2.152762 4.288680 2.929438 4.192471 6.698620 6.620761 0.000000 4.675829 2.898530 3.413044 2.893436 1.093259 2.139691 2.162506 4.518711 4.067573 3.100068 5.251500 5.019178 1.754792 0.000000 5.539667 4.867139 2.134545 3.972776 2.170094 1.105920 3.503027 2.758731 2.694643 4.540087 6.433222 5.981774 2.449847 2.527494 0.000000 3.806819 3.590302 2.070619 2.718913 2.146349 1.093631 2.898320 2.528612 3.348314 3.052759 4.762730 4.451108 3.055206 2.366397 1.762767 0.000000 4.420982 2.628582 3.995830 2.079915 2.170381 3.484416 1.090631 5.306295 4.462399 2.663050 5.325899 5.761377 2.562639 2.404977 4.318112 3.766918 0.000000 4.696181 3.829060 2.800924 2.055813 2.175093 2.947319 1.090669 4.152833 3.036503 3.300362 6.056410 6.512355 2.416705 3.056412 3.862685 3.491162 1.765830 0.000000 4.327612 5.294561 2.100216 3.789627 4.006222 2.645428 4.328877 1.092815 3.353700 4.360042 5.667421 5.542428 4.726463 4.554719 3.117478 2.282619 5.373305 4.454730 0.000000 5.608858 6.465237 2.099209 4.537099 4.592296 3.361975 4.785692 1.092821 2.634711 5.474782 7.162169 7.210148 5.007918 5.424575 3.755424 3.536342 5.873943 4.497035 1.769600 0.000000 5.956452 6.408573 2.144485 4.912008 4.216550 2.734555 4.957660 1.105534 2.726959 5.641999 7.194357 6.876071 4.580494 4.844116 2.620309 2.912913 6.009098 4.944213 1.779978 1.779295 0.000000 6.371332 5.712928 2.108232 3.966270 2.709720 2.691624 3.032413 3.358340 1.091341 5.175403 7.751898 7.858220 2.317532 3.762373 3.034001 3.701044 3.827506 2.437475 4.187034 3.621272 3.741998 0.000000 6.988622 6.611949 2.141058 4.986897 3.504631 2.745377 4.310494 2.726647 1.105806 6.040015 8.295815 8.136737 3.223735 4.385487 2.539500 3.689660 5.214794 3.974356 3.735859 3.058982 2.583229 1.777465 0.000000 6.624329 6.660690 2.096650 4.619950 4.009179 3.374080 4.176077 2.627927 1.092511 5.861946 8.195536 8.340728 3.918982 5.059217 3.705818 4.156233 5.135440 3.506767 3.616505 2.382398 3.047496 1.763830 1.780539 0.000000 2.680499 3.146654 2.618816 1.010842 2.933391 2.836929 2.102021 3.316660 3.738197 2.041522 4.324122 4.879019 3.810582 3.508796 3.935122 2.628467 2.942982 2.314303 3.051483 3.693863 4.308647 3.814969 4.661549 4.076649 0.000000 2.359194 3.898008 7.079964 4.862622 6.643109 6.590966 6.140077 7.173132 8.464198 3.692502 1.092140 2.180649 7.714940 6.315363 7.363557 5.649147 6.276347 6.909921 6.247167 7.719611 7.869432 8.622408 9.139318 8.924920 5.028648 0.000000 2.389466 2.486533 6.679347 4.082579 5.659295 5.983350 5.115378 7.118157 7.945613 2.750910 1.090268 2.172677 6.659068 5.195080 6.765444 5.190130 5.004906 5.999238 6.363946 7.772069 7.816992 7.899239 8.625252 8.533250 4.590197 1.771402 0.000000 3.782462 3.999910 7.340367 5.574798 6.458241 6.415248 6.484944 7.469583 8.697299 4.312914 2.159385 1.095047 7.464586 5.789174 6.875335 5.438305 6.561693 7.466550 6.595901 8.283807 7.875917 8.848362 9.123211 9.398113 5.930503 2.524475 2.516126 0.000000 3.043997 2.718864 5.712861 4.140553 4.716239 4.692646 4.891492 5.988063 7.019394 3.010484 2.161873 1.091132 5.717784 4.053576 5.154490 3.765620 5.057639 5.895326 5.236178 6.874289 6.384039 7.139676 7.420599 7.782843 4.547577 3.079832 2.504800 1.768972 0.000000 3.029138 4.056220 6.166439 4.914806 5.853824 5.433368 5.955840 6.039148 7.592225 3.895438 2.175285 1.092613 6.912027 5.407469 5.900458 4.361362 6.322711 6.821670 5.078321 6.803497 6.429583 7.926029 7.999506 8.202772 4.991305 2.535468 3.083593 1.773287 1.776059 0.000000 C8H18N2OS C1 1 C1 1 C1 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1614,.6598,-1.0265;-1.6764,-1.6057,.3285;2.6326,.6731,-.1014;.0478,-.8146,-.9392;1.6001,-1.3635,.9471;1.916,.1334,1.059;1.0418,-1.7573,-.4311;2.6487,2.1327,-.0782;3.9849,.138,-.2208;-1.2091,-.7765,-.4268;-3.6539,.4556,.0241;-3.4605,.9197,1.464;2.4866,-1.9731,1.1502;.8667,-1.6106,1.7193;2.4676,.3253,1.9981;.972,.6802,1.1354;.5832,-2.7456,-.3819;1.8417,-1.7914,-1.1717;1.6254,2.5154,-.0543;3.1326,2.5121,-.9816;3.1886,2.5395,.7966;3.9622,-.9491,-.3143;4.6181,.3929,.6491;4.4612,.5394,-1.1184;.4234,.0285,-1.3512;-4.4277,1.0323,-.4872;-3.9238,-.5999,-.0182;-4.3919,.7912,2.0255;-2.6867,.326,1.9532;-3.1765,1.9739,1.507; 1.3332655 0.3965378 0.3623084 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 380 RedAO= T EigKep= 1.51D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.825709059349 -898.825709059 1 8.960112715788e+02 -3.834102750396e+03 1.178291532641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415262467 LenY= 1415108362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.3392 232.22 0.0111 0.000 51 54 -0.12833 52 53 0.66072 52 54 -0.16885 -898.629497730 2 Singlet-A 5.4370 228.04 0.0070 0.000 51 53 -0.18941 51 54 0.52940 51 58 -0.11097 52 53 0.19132 52 54 0.28828 3 Singlet-A 5.7339 216.23 0.0241 0.000 51 53 0.51994 51 56 0.14891 51 57 -0.12040 52 53 0.11952 52 54 0.36896 52 55 0.12833 4 Singlet-A 5.7621 215.17 0.0230 0.000 51 53 -0.28583 51 54 -0.32080 52 54 0.36478 52 55 0.29674 52 56 -0.20389 52 57 0.17031 5 Singlet-A 5.8555 211.74 0.0299 0.000 50 53 -0.11548 50 54 0.13057 50 55 -0.18579 50 56 -0.24101 50 57 0.10019 51 53 -0.12990 51 55 0.13509 52 55 0.22558 52 56 0.48043 6 Singlet-A 5.8710 211.18 0.0180 0.000 51 54 0.15332 51 56 0.15214 52 54 -0.23194 52 55 0.48280 52 56 -0.29387 52 57 -0.22156 7 Singlet-A 5.9047 209.98 0.0280 0.000 49 55 0.10864 49 56 0.14432 50 55 0.26535 50 56 0.31020 50 57 -0.11551 50 58 -0.17589 51 53 -0.12307 51 55 0.28254 51 56 0.22846 51 58 -0.10930 52 56 0.18035 8 Singlet-A 6.0090 206.33 0.0132 0.000 50 53 -0.11162 50 54 0.21466 50 55 -0.12230 50 56 -0.16745 51 55 0.29884 51 56 0.32102 52 55 -0.27676 52 56 -0.27985 52 58 -0.10496 9 Singlet-A 6.0793 203.94 0.0683 0.000 51 53 0.12348 52 54 -0.20206 52 55 0.10155 52 57 0.61742 52 58 -0.14317 10 Singlet-A 6.1904 200.28 0.0046 0.000 51 55 0.15886 52 57 0.10202 52 58 0.64115 PT5986.400S 2024-09-11T06:12:07.000 -88.84774 -19.10176 -14.34077 -14.31892 -10.29404 -10.20930 -10.20079 -10.20061 -10.19680 -10.19561 -10.17496 -10.16276 -7.93453 -5.89816 -5.89442 -5.88883 -1.05456 -0.94044 -0.92820 -0.80540 -0.78303 -0.72569 -0.71777 -0.69529 -0.64560 -0.60992 -0.58852 -0.57391 -0.50957 -0.49211 -0.48661 -0.47651 -0.46372 -0.45406 -0.44587 -0.43352 -0.42354 -0.41028 -0.40392 -0.39885 -0.38688 -0.38455 -0.38002 -0.37051 -0.35604 -0.35047 -0.34528 -0.33175 -0.27484 -0.26431 -0.24254 -0.23263 -0.00671 0.00045 0.00882 0.00926 0.01590 0.02074 0.02907 0.03364 0.03857 0.04005 0.04495 0.04857 0.05137 0.06063 0.06291 0.07216 0.07619 0.07934 0.08434 0.08982 0.09312 0.09568 0.09757 0.10445 0.10763 0.11356 0.11875 0.12215 0.12674 0.12794 0.13541 0.13981 0.14284 0.14782 0.15416 0.16347 0.16857 0.17376 0.17569 0.17915 0.18396 0.18955 0.19230 0.19558 0.20226 0.20421 0.20922 0.21651 0.22143 0.22555 0.22932 0.23310 0.23650 0.24378 0.24801 0.25042 0.25390 0.26111 0.26340 0.26753 0.27523 0.27855 0.28923 0.29301 0.29635 0.30186 0.31038 0.32320 0.32371 0.32998 0.33343 0.34784 0.34876 0.35638 0.36013 0.36456 0.37283 0.37694 0.38501 0.41337 0.42133 0.42543 0.43036 0.45066 0.46454 0.47708 0.49404 0.50456 0.51452 0.52409 0.52590 0.53304 0.53889 0.54769 0.56025 0.57080 0.58078 0.58835 0.59506 0.60419 0.61174 0.61649 0.64212 0.64854 0.65965 0.66484 0.67148 0.68009 0.68216 0.68900 0.69367 0.69580 0.70450 0.71589 0.71693 0.72303 0.72521 0.73403 0.74430 0.75217 0.76272 0.78176 0.78663 0.79384 0.81348 0.83034 0.85089 0.85555 0.87171 0.87573 0.89432 0.91303 0.92473 0.93852 0.95333 0.95922 0.98843 1.01270 1.03198 1.04029 1.06161 1.07196 1.08314 1.09209 1.11561 1.12211 1.13479 1.18174 1.18941 1.20759 1.22177 1.24291 1.25954 1.28384 1.31049 1.32657 1.34957 1.38312 1.38656 1.40170 1.42363 1.43409 1.45306 1.46589 1.46972 1.47961 1.48456 1.52963 1.53842 1.54064 1.55055 1.55719 1.56355 1.57534 1.57996 1.58595 1.60146 1.60994 1.61210 1.61813 1.63304 1.64903 1.65760 1.67427 1.69320 1.69561 1.70688 1.71773 1.72345 1.72783 1.74064 1.74343 1.75369 1.76028 1.76819 1.77847 1.80720 1.81151 1.83953 1.84325 1.86026 1.87258 1.88399 1.89800 1.92771 1.94825 1.95899 1.98924 1.99425 2.02315 2.03019 2.03955 2.05425 2.07310 2.07820 2.09072 2.10777 2.12577 2.14162 2.15155 2.16758 2.17810 2.23895 2.24592 2.27454 2.28374 2.29710 2.31418 2.34508 2.39522 2.41778 2.42676 2.43590 2.45386 2.45925 2.46864 2.49742 2.49775 2.51388 2.52345 2.53217 2.54223 2.55300 2.56386 2.57627 2.58643 2.59366 2.61861 2.62452 2.62767 2.64212 2.64968 2.66167 2.67468 2.68222 2.69806 2.70196 2.71802 2.73639 2.76334 2.77346 2.79124 2.80559 2.82706 2.83975 2.84640 2.87882 2.90036 2.90809 2.92549 2.93901 2.96331 2.98286 2.99395 3.04372 3.07123 3.09915 3.13582 3.15740 3.17640 3.28706 3.35205 3.37103 3.41893 3.53786 3.57059 3.59019 3.64038 3.69632 3.74241 3.75353 3.76187 3.77817 3.80256 3.80460 3.82466 3.83287 3.84894 3.89800 3.95292 3.99307 4.13380 4.15997 4.21217 4.33250 4.81124 4.86025 4.86790 4.91731 5.09465 5.24805 5.75352 7.94112 17.34450 17.48031 17.49837 23.82889 23.84616 23.85942 23.89648 23.91512 23.93970 23.94717 23.96236 35.52246 35.60175 49.99447 189.10827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.216285 -0.298593 -0.053399 0.010753 -0.165061 -0.414235 -0.276145 -0.320018 -0.363157 -0.317846 -0.245830 -0.601765 0.148365 0.177118 0.137260 0.168177 0.177558 0.144873 0.140892 0.134143 0.124958 0.132283 0.123107 0.136498 0.258767 0.170763 0.203855 0.137619 0.167671 0.145106 -0.00000 2.4350 1.3783 0.3119 2.8153 -75.9677 -85.9009 -86.2152 -4.9284 -2.0347 1.0828 6.7269 -3.2063 -3.5206 -4.9284 -2.0347 1.0828 -18.6837 -1.8260 1.9220 12.2152 9.3009 -1.4209 5.1665 -1.0239 -4.4767 -4.4972 -3130.0915 -805.5898 -496.9545 -27.7101 -34.8586 -11.4178 1.0107 -21.1628 -7.8215 -685.2744 -640.1330 -218.0475 -4.2411 -1.0982 5.8288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON27 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum prothiocarb CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8257091 RMSD=3.871e-09 PG=C01 [X(C8H18N2O1S1)] 0 -2.0476350034 0.5155693534 -1.1952220549 0 -1.5427961855 -1.721200055 0.1997842336 0 2.6865105818 0.7302841578 -0.0204187813 0 0.212023292 -0.8665182094 -0.9815899507 0 1.6839389767 -1.3415769513 0.9873860831 0 1.9323287605 0.1675516157 1.1047949135 0 1.2154839262 -1.7650397836 -0.4152345701 0 2.64194501 2.1894037591 -0.0069986828 0 4.0638696502 0.2504891685 -0.0649565643 0 -1.0705882612 -0.8773478199 -0.5359987354 0 -3.5837952787 0.2557077999 -0.2227943855 0 -3.485574301 0.7347086458 1.2218641367 0 2.5825885721 -1.9132163573 1.2411027159 0 0.9215932931 -1.6145411952 1.7219157148 0 2.4255242338 0.3867595926 2.0700742621 0 0.9641423912 0.6756113543 1.1275898058 0 0.7955079306 -2.7710485476 -0.38296163 0 2.0539552126 -1.7700969545 -1.112729647 0 1.6040607437 2.5299628764 -0.0395580653 0 3.1568580418 2.583726603 -0.8865619665 0 3.1180547756 2.6224474156 0.8918881418 0 4.090359625 -0.8370868876 -0.1515662307 0 4.6395267256 0.5355902422 0.8351232365 0 4.5700267134 0.6664372976 -0.9392404702 0 0.5742063889 -0.0107902475 -1.3795284489 0 -4.3524754408 0.797520891 -0.7780780777 0 -3.8079239317 -0.8101647612 -0.2714477601 0 -4.4391544345 0.5710368338 1.7347224111 0 -2.7150152497 0.1758352696 1.7552193977 0 -3.2473546255 1.7998594688 1.2719518791 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0476,.5156,-1.1952;-1.5428,-1.7212,.1998;2.6865,.7303,-.0204;.212,-.8665,-.9816;1.6839,-1.3416,.9874;1.9323,.1676,1.1048;1.2155,-1.765,-.4152;2.6419,2.1894,-.007;4.0639,.2505,-.065;-1.0706,-.8773,-.536;-3.5838,.2557,-.2228;-3.4856,.7347,1.2219;2.5826,-1.9132,1.2411;.9216,-1.6145,1.7219;2.4255,.3868,2.0701;.9641,.6756,1.1276;.7955,-2.771,-.383;2.054,-1.7701,-1.1127;1.6041,2.53,-.0396;3.1569,2.5837,-.8866;3.1181,2.6224,.8919;4.0904,-.8371,-.1516;4.6395,.5356,.8351;4.57,.6664,-.9392;.5742,-.0108,-1.3795;-4.3525,.7975,-.7781;-3.8079,-.8102,-.2714;-4.4392,.571,1.7347;-2.715,.1758,1.7552;-3.2474,1.7999,1.272; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point prothiocarb CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 638 A 638 908 710 52 52 861.0029985610 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0287614441 0.000000 2.684035 0.000000 4.882458 4.893393 0.000000 2.657416 2.281560 3.097857 0.000000 4.705041 3.343090 2.512654 2.503814 0.000000 4.609914 4.057452 1.466821 2.895126 1.533933 0.000000 4.056785 2.826354 2.923430 1.461175 1.538218 2.561106 0.000000 5.119156 5.731286 1.459862 4.024054 3.791359 2.414027 4.223633 0.000000 6.220792 5.949147 1.459214 4.113957 3.050602 2.432830 3.506901 2.405123 0.000000 1.824668 1.215090 4.118992 1.357852 3.181765 3.577922 2.455343 4.844348 5.277931 0.000000 1.836554 2.872702 6.291495 4.030310 5.636034 5.674318 5.210905 6.522698 7.649295 2.774549 0.000000 2.820992 3.294013 6.295865 4.592534 5.575824 5.448766 5.570349 6.416598 7.673622 3.394255 1.525165 0.000000 5.768332 4.259110 2.930927 3.414018 1.094858 2.184265 2.152762 4.288680 2.929438 4.192471 6.698620 6.620761 0.000000 4.675829 2.898530 3.413044 2.893436 1.093259 2.139691 2.162506 4.518711 4.067573 3.100068 5.251500 5.019178 1.754792 0.000000 5.539667 4.867139 2.134545 3.972776 2.170094 1.105920 3.503027 2.758731 2.694643 4.540087 6.433222 5.981774 2.449847 2.527494 0.000000 3.806819 3.590302 2.070619 2.718913 2.146349 1.093631 2.898320 2.528612 3.348314 3.052759 4.762730 4.451108 3.055206 2.366397 1.762767 0.000000 4.420982 2.628582 3.995830 2.079915 2.170381 3.484416 1.090631 5.306295 4.462399 2.663050 5.325899 5.761377 2.562639 2.404977 4.318112 3.766918 0.000000 4.696181 3.829060 2.800924 2.055813 2.175093 2.947319 1.090669 4.152833 3.036503 3.300362 6.056410 6.512355 2.416705 3.056412 3.862685 3.491162 1.765830 0.000000 4.327612 5.294561 2.100216 3.789627 4.006222 2.645428 4.328877 1.092815 3.353700 4.360042 5.667421 5.542428 4.726463 4.554719 3.117478 2.282619 5.373305 4.454730 0.000000 5.608858 6.465237 2.099209 4.537099 4.592296 3.361975 4.785692 1.092821 2.634711 5.474782 7.162169 7.210148 5.007918 5.424575 3.755424 3.536342 5.873943 4.497035 1.769600 0.000000 5.956452 6.408573 2.144485 4.912008 4.216550 2.734555 4.957660 1.105534 2.726959 5.641999 7.194357 6.876071 4.580494 4.844116 2.620309 2.912913 6.009098 4.944213 1.779978 1.779295 0.000000 6.371332 5.712928 2.108232 3.966270 2.709720 2.691624 3.032413 3.358340 1.091341 5.175403 7.751898 7.858220 2.317532 3.762373 3.034001 3.701044 3.827506 2.437475 4.187034 3.621272 3.741998 0.000000 6.988622 6.611949 2.141058 4.986897 3.504631 2.745377 4.310494 2.726647 1.105806 6.040015 8.295815 8.136737 3.223735 4.385487 2.539500 3.689660 5.214794 3.974356 3.735859 3.058982 2.583229 1.777465 0.000000 6.624329 6.660690 2.096650 4.619950 4.009179 3.374080 4.176077 2.627927 1.092511 5.861946 8.195536 8.340728 3.918982 5.059217 3.705818 4.156233 5.135440 3.506767 3.616505 2.382398 3.047496 1.763830 1.780539 0.000000 2.680499 3.146654 2.618816 1.010842 2.933391 2.836929 2.102021 3.316660 3.738197 2.041522 4.324122 4.879019 3.810582 3.508796 3.935122 2.628467 2.942982 2.314303 3.051483 3.693863 4.308647 3.814969 4.661549 4.076649 0.000000 2.359194 3.898008 7.079964 4.862622 6.643109 6.590966 6.140077 7.173132 8.464198 3.692502 1.092140 2.180649 7.714940 6.315363 7.363557 5.649147 6.276347 6.909921 6.247167 7.719611 7.869432 8.622408 9.139318 8.924920 5.028648 0.000000 2.389466 2.486533 6.679347 4.082579 5.659295 5.983350 5.115378 7.118157 7.945613 2.750910 1.090268 2.172677 6.659068 5.195080 6.765444 5.190130 5.004906 5.999238 6.363946 7.772069 7.816992 7.899239 8.625252 8.533250 4.590197 1.771402 0.000000 3.782462 3.999910 7.340367 5.574798 6.458241 6.415248 6.484944 7.469583 8.697299 4.312914 2.159385 1.095047 7.464586 5.789174 6.875335 5.438305 6.561693 7.466550 6.595901 8.283807 7.875917 8.848362 9.123211 9.398113 5.930503 2.524475 2.516126 0.000000 3.043997 2.718864 5.712861 4.140553 4.716239 4.692646 4.891492 5.988063 7.019394 3.010484 2.161873 1.091132 5.717784 4.053576 5.154490 3.765620 5.057639 5.895326 5.236178 6.874289 6.384039 7.139676 7.420599 7.782843 4.547577 3.079832 2.504800 1.768972 0.000000 3.029138 4.056220 6.166439 4.914806 5.853824 5.433368 5.955840 6.039148 7.592225 3.895438 2.175285 1.092613 6.912027 5.407469 5.900458 4.361362 6.322711 6.821670 5.078321 6.803497 6.429583 7.926029 7.999506 8.202772 4.991305 2.535468 3.083593 1.773287 1.776059 0.000000 C8H18N2OS C1 1 C1 1 C1 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1614,.6598,-1.0265;-1.6764,-1.6057,.3285;2.6326,.6731,-.1014;.0478,-.8146,-.9392;1.6001,-1.3635,.9471;1.916,.1334,1.059;1.0418,-1.7573,-.4311;2.6487,2.1327,-.0782;3.9849,.138,-.2208;-1.2091,-.7765,-.4268;-3.6539,.4556,.0241;-3.4605,.9197,1.464;2.4866,-1.9731,1.1502;.8667,-1.6106,1.7193;2.4676,.3253,1.9981;.972,.6802,1.1354;.5832,-2.7456,-.3819;1.8417,-1.7914,-1.1717;1.6254,2.5154,-.0543;3.1326,2.5121,-.9816;3.1886,2.5395,.7966;3.9622,-.9491,-.3143;4.6181,.3929,.6491;4.4612,.5394,-1.1184;.4234,.0285,-1.3512;-4.4277,1.0323,-.4872;-3.9238,-.5999,-.0182;-4.3919,.7912,2.0255;-2.6867,.326,1.9532;-3.1765,1.9739,1.507; 1.3332655 0.3965378 0.3623084 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 9.10D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 708 708 708 708 708 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.830283578800 -898.864061536213 -0.033777957413 -898.863926982380 0.000134553833 -898.864292175567 -0.000365193187 -898.864296701840 -0.000004526273 -898.864300426382 -0.000003724542 -898.864300884940 -0.000000458557 -898.864300903857 -0.000000018917 -898.864300904990 -0.000000001133 -898.864300905158 -0.000000000167 -898.864300905 10 8.958767495545e+02 -3.834181983847e+03 1.178466696271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414556831 LenY= 1414052021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4659.300S 2024-09-11T06:21:52.000 -88.84719 -19.10047 -14.33940 -14.31865 -10.29082 -10.20748 -10.19901 -10.19865 -10.19491 -10.19379 -10.17328 -10.16145 -7.93291 -5.89619 -5.89284 -5.88797 -1.05021 -0.93834 -0.92598 -0.80310 -0.78148 -0.72388 -0.71643 -0.69369 -0.64417 -0.60865 -0.58677 -0.57252 -0.50823 -0.49119 -0.48533 -0.47527 -0.46283 -0.45303 -0.44474 -0.43259 -0.42240 -0.40934 -0.40312 -0.39762 -0.38588 -0.38385 -0.37900 -0.36953 -0.35536 -0.34942 -0.34432 -0.33071 -0.27440 -0.26345 -0.24256 -0.23288 -0.00762 -0.00193 0.00725 0.00844 0.01459 0.01943 0.02747 0.03238 0.03693 0.03848 0.04327 0.04694 0.04963 0.05840 0.06156 0.06980 0.07408 0.07690 0.08274 0.08823 0.09027 0.09319 0.09580 0.10168 0.10483 0.10960 0.11641 0.11984 0.12374 0.12493 0.13268 0.13681 0.13907 0.14372 0.15043 0.15970 0.16448 0.16887 0.17024 0.17274 0.17888 0.18151 0.18643 0.18841 0.19533 0.19600 0.20001 0.20873 0.21373 0.21806 0.22079 0.22292 0.22810 0.23571 0.23597 0.24155 0.24350 0.25028 0.25202 0.25613 0.26129 0.26707 0.27056 0.27616 0.28143 0.28522 0.29042 0.29485 0.30444 0.30913 0.31133 0.31536 0.31773 0.32007 0.32407 0.32583 0.32965 0.34476 0.34638 0.35161 0.36131 0.36331 0.36747 0.37569 0.38045 0.38411 0.39075 0.40012 0.41099 0.41701 0.42048 0.42499 0.43358 0.44321 0.45389 0.45553 0.46435 0.46867 0.47651 0.48054 0.48947 0.49653 0.50708 0.50951 0.51206 0.51719 0.52187 0.53334 0.54092 0.54711 0.55602 0.56068 0.57196 0.57683 0.57806 0.58313 0.58994 0.59350 0.59785 0.60387 0.60807 0.61513 0.61935 0.62236 0.63421 0.64054 0.64633 0.65255 0.65728 0.66768 0.67138 0.67390 0.67856 0.68613 0.69059 0.69541 0.70329 0.71157 0.71657 0.72043 0.72427 0.72615 0.73441 0.73750 0.74884 0.75977 0.76150 0.77382 0.79137 0.79592 0.80563 0.82072 0.82871 0.84300 0.84438 0.84736 0.85773 0.86550 0.88131 0.88885 0.89732 0.89751 0.90465 0.91524 0.92365 0.93521 0.94236 0.94902 0.95772 0.96558 0.97756 0.98287 0.99429 1.00554 1.01567 1.03110 1.03978 1.04747 1.05302 1.06501 1.07018 1.07250 1.07817 1.08102 1.09420 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4.34797 4.36120 4.36576 4.37178 4.39515 4.40071 4.41693 4.44544 4.47768 4.48901 4.50429 4.50897 4.52038 4.52051 4.54581 4.54919 4.55817 4.57389 4.58027 4.59016 4.62457 4.63114 4.63358 4.64814 4.65198 4.67332 4.67687 4.69690 4.71429 4.72312 4.75671 4.76070 4.78533 4.79348 4.80579 4.86221 4.87149 4.87903 4.93600 4.95413 4.96595 4.99227 5.02615 5.04680 5.06646 5.10106 5.12914 5.15155 5.15846 5.25351 5.28994 5.32798 5.37618 5.40192 5.50671 5.52995 5.56815 5.59640 5.60587 5.62921 5.64530 5.73902 5.75858 5.76348 5.76367 5.77875 5.78549 5.79241 5.81545 5.83766 5.85590 5.86115 5.88225 5.91942 5.93821 6.00310 6.24309 6.32227 6.65046 6.83191 7.14890 7.15548 7.19388 7.22537 7.23814 7.26784 7.28850 7.30338 7.34145 7.35801 7.37328 7.38190 7.38903 7.44716 7.48181 7.51424 7.60564 7.64012 7.66907 7.71538 7.73987 7.80618 7.81849 7.85998 7.94485 7.96725 7.98301 8.03644 8.04575 8.04876 8.05263 8.08390 8.14784 8.17659 8.18171 8.19307 8.23843 8.38030 8.45161 8.47516 8.58901 10.41778 10.63062 10.63985 10.65233 10.73134 10.85732 11.14767 11.28059 11.33445 11.34158 14.41921 14.47984 14.69409 14.83077 15.07293 17.50176 17.93179 17.95515 24.16831 24.30408 24.35268 24.36383 24.44012 24.44196 24.50973 25.10511 36.00798 36.12729 50.45093 189.42440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.290378 -0.673086 -0.642622 -0.575293 -0.126513 -0.141068 0.173942 -0.176471 -0.263871 0.610700 -0.350158 -0.334677 0.142361 0.155535 0.120754 0.186119 0.136245 0.142858 0.152125 0.135975 0.124526 0.143957 0.130500 0.142117 0.248609 0.155061 0.202919 0.144233 0.170977 0.154623 -0.00000 2.3403 1.3530 0.2580 2.7155 -76.0135 -85.7018 -85.8623 -4.8399 -1.9750 1.0492 6.5124 -3.1760 -3.3364 -4.8399 -1.9750 1.0492 -19.8116 -2.1196 1.3542 11.3990 8.9691 -1.5369 4.7012 -1.1673 -4.4608 -4.3062 -3132.4172 -805.1938 -495.7344 -26.7065 -32.8649 -10.7086 0.9576 -20.2160 -7.7261 -684.8960 -638.6573 -217.5478 -4.3141 -0.9745 5.8059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON27 ALCAMI 2024-09-11T00:00:00.000 0 Single Point prothiocarb CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8643009 RMSD=7.874e-09 Dipole=0.8916904,0.5701355,0.1457086 Quadrupole=5.2593822,-2.6367367,-2.6226455,-3.3319198,-1.0738627,0.5453397 PG=C01 [X(C8H18N2O1S1)] 0 -2.0476350034 0.5155693534 -1.1952220549 0 -1.5427961855 -1.721200055 0.1997842336 0 2.6865105818 0.7302841578 -0.0204187813 0 0.212023292 -0.8665182094 -0.9815899507 0 1.6839389767 -1.3415769513 0.9873860831 0 1.9323287605 0.1675516157 1.1047949135 0 1.2154839262 -1.7650397836 -0.4152345701 0 2.64194501 2.1894037591 -0.0069986828 0 4.0638696502 0.2504891685 -0.0649565643 0 -1.0705882612 -0.8773478199 -0.5359987354 0 -3.5837952787 0.2557077999 -0.2227943855 0 -3.485574301 0.7347086458 1.2218641367 0 2.5825885721 -1.9132163573 1.2411027159 0 0.9215932931 -1.6145411952 1.7219157148 0 2.4255242338 0.3867595926 2.0700742621 0 0.9641423912 0.6756113543 1.1275898058 0 0.7955079306 -2.7710485476 -0.38296163 0 2.0539552126 -1.7700969545 -1.112729647 0 1.6040607437 2.5299628764 -0.0395580653 0 3.1568580418 2.583726603 -0.8865619665 0 3.1180547756 2.6224474156 0.8918881418 0 4.090359625 -0.8370868876 -0.1515662307 0 4.6395267256 0.5355902422 0.8351232365 0 4.5700267134 0.6664372976 -0.9392404702 0 0.5742063889 -0.0107902475 -1.3795284489 0 -4.3524754408 0.797520891 -0.7780780777 0 -3.8079239317 -0.8101647612 -0.2714477601 0 -4.4391544345 0.5710368338 1.7347224111 0 -2.7150152497 0.1758352696 1.7552193977 0 -3.2473546255 1.7998594688 1.2719518791