Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization prothiocarb CONF4 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:-1.91,.7728,.6662;-1.783,-1.741,-.1875;2.4752,.8233,.1766;.1516,-.8086,.5654;2.1311,-1.4816,-.7472;3.0995,-.4362,-.2029;1.0456,-1.8962,.2413;1.9968,1.5734,-.9667;3.3631,1.626,.9884;-1.1607,-.8133,.2705;-3.6,.4876,.0788;-3.7575,.6545,-1.4202;1.6695,-1.1505,-1.6805;2.7196,-2.3669,-1.0032;3.9106,-.274,-.9335;3.5745,-.8501,.6918;1.512,-2.27,1.1591;.4547,-2.7134,-.1684;1.2384,1.0131,-1.5123;2.7995,1.8371,-1.6722;1.5272,2.4979,-.6306;4.284,1.9235,.4639;3.652,1.0766,1.8851;2.8538,2.5356,1.3082;.6146,.0538,.8293;-3.9071,-.5059,.4027;-4.209,1.2116,.6218;-3.4412,1.6451,-1.7448;-3.1709,-.0879,-1.9573;-4.8029,.5241,-1.7056; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484666/Gau-1260611.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484666/" 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 CONF4 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 1.7983 1.8117 1.2073 1.4561 1.4486 1.4463 1.4447 1.345 1.0137 1.5254 1.5256 1.0926 1.0934 1.1037 1.0943 1.0952 1.0885 1.0894 1.1008 1.09 1.1007 1.0905 1.0904 1.5164 1.0891 1.0908 1.0895 1.088 1.0915 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 30 100.2825 112.5683 111.2959 110.9999 123.4979 114.5896 120.3803 113.995 111.429 107.2645 109.5849 108.3378 105.8327 114.4363 111.1279 107.4681 109.3332 107.9479 106.1302 112.4026 109.4171 108.2808 109.4389 110.2645 106.8772 111.0329 112.8975 109.7635 108.0501 106.8968 107.9726 113.3312 110.1556 109.9276 107.84 107.7634 107.6286 123.1213 110.805 126.0711 113.5802 108.0692 104.768 111.412 111.1609 107.4594 111.3731 110.9102 110.1744 108.4709 107.9848 107.806 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 -3.7644 176.7849 -80.517 43.6356 157.9901 -69.4451 54.9868 170.6987 165.2076 -70.3605 45.3514 61.243 -60.2754 179.2154 -173.2487 65.2329 -55.2763 62.6564 -58.2554 -176.6941 -63.5606 175.5275 57.0889 116.3931 -121.8052 -5.6608 -49.4938 72.308 -171.5476 -173.9489 6.6203 -8.842 171.7272 -60.6948 173.9253 58.8931 63.976 -61.4039 -176.4361 179.3735 53.9936 -61.0386 64.9121 -56.8772 -174.1666 -60.738 177.4727 60.1834 -175.7622 62.4485 -54.8408 -57.1287 63.784 -176.9325 -179.4504 -58.5377 60.7459 60.7236 -178.3637 -59.0802 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 590 392 863.4526863094 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= 1.94D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Berny optimization. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00449 0.00485 0.00538 0.00602 0.00758 0.00909 0.01015 0.01078 0.02011 0.02149 0.02797 0.03827 0.04398 0.04605 0.04935 0.04996 0.05189 0.05589 0.05691 0.05770 0.05819 0.06164 0.07275 0.07302 0.07625 0.07654 0.08563 0.09599 0.09987 0.11642 0.12503 0.13134 0.13890 0.14124 0.14659 0.15410 0.15943 0.15978 0.16009 0.16012 0.16066 0.16096 0.16154 0.16940 0.17275 0.17780 0.21020 0.21739 0.22006 0.22485 0.23363 0.24159 0.25193 0.25420 0.28874 0.30162 0.30570 0.32881 0.33398 0.33604 0.33724 0.34246 0.34329 0.34446 0.34582 0.34646 0.34730 0.34763 0.34787 0.34835 0.34883 0.34940 0.35030 0.35150 0.35764 0.37637 0.38611 0.39138 0.41201 0.45385 0.53289 0.55796 1.00977 -5.21869667e-10 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 3.45279 3.46961 2.29722 2.78213 2.76576 2.76059 2.76173 2.56401 1.92084 2.89850 2.90027 2.06714 2.07060 2.09036 2.06981 2.07014 2.05933 2.06051 2.08712 2.06296 2.08810 2.06460 2.06420 2.88237 2.06030 2.06406 2.06493 2.06198 2.06950 1.72147 1.95886 1.93721 1.93466 2.12265 1.98897 2.06860 1.98615 1.94064 1.87648 1.90552 1.89496 1.85475 1.99834 1.92881 1.87047 1.91001 1.88901 1.86145 1.96325 1.89076 1.87721 1.91826 1.92940 1.88255 1.92971 1.95818 1.91137 1.89445 1.87334 1.89448 1.96460 1.91860 1.91486 1.88944 1.88743 1.88701 2.13577 1.95216 2.19504 1.98576 1.86260 1.82341 1.94110 1.95042 1.89379 1.94270 1.92512 1.91937 1.89965 1.89017 1.88553 -0.13355 3.02925 -1.35207 0.79540 2.79944 -1.20821 0.95805 2.97983 2.89927 -1.21766 0.80413 1.07219 -1.04539 3.13293 -3.03389 1.13172 -0.97315 1.08216 -1.02556 -3.09847 -1.10716 3.06831 0.99540 1.72558 -2.43364 -0.40307 -0.93644 1.18753 -3.06508 -2.97055 0.19312 -0.32948 2.83419 -1.04090 3.06605 1.04389 1.11951 -1.05672 -3.07888 -3.14015 0.96680 -1.05536 1.15787 -0.95039 -3.02655 -1.02146 -3.12971 1.07731 -3.03650 1.13843 -0.93773 -1.02266 1.08787 -3.11743 -3.12660 -1.01607 1.06181 1.03722 -3.13543 -1.05755 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 -0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 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 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00005 -0.00004 0.00003 0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 -0.00004 -0.00003 -0.00006 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 3.45281 3.46959 2.29722 2.78213 2.76576 2.76058 2.76174 2.56400 1.92084 2.89850 2.90026 2.06714 2.07060 2.09036 2.06981 2.07014 2.05933 2.06051 2.08712 2.06295 2.08810 2.06460 2.06420 2.88238 2.06030 2.06406 2.06493 2.06198 2.06950 1.72146 1.95886 1.93720 1.93467 2.12264 1.98897 2.06859 1.98614 1.94064 1.87647 1.90552 1.89495 1.85476 1.99833 1.92881 1.87048 1.91000 1.88901 1.86145 1.96325 1.89078 1.87721 1.91825 1.92939 1.88255 1.92972 1.95818 1.91138 1.89445 1.87335 1.89448 1.96460 1.91861 1.91486 1.88944 1.88743 1.88702 2.13576 1.95216 2.19505 1.98576 1.86261 1.82341 1.94110 1.95042 1.89378 1.94270 1.92512 1.91937 1.89965 1.89018 1.88553 -0.13360 3.02921 -1.35204 0.79544 2.79947 -1.20820 0.95804 2.97984 2.89927 -1.21767 0.80412 1.07219 -1.04538 3.13294 -3.03389 1.13173 -0.97314 1.08217 -1.02555 -3.09847 -1.10716 3.06831 0.99540 1.72553 -2.43368 -0.40310 -0.93646 1.18752 -3.06508 -2.97058 0.19309 -0.32954 2.83413 -1.04092 3.06603 1.04387 1.11950 -1.05673 -3.07889 -3.14016 0.96679 -1.05537 1.15786 -0.95041 -3.02656 -1.02146 -3.12973 1.07730 -3.03651 1.13840 -0.93775 -1.02265 1.08788 -3.11742 -3.12660 -1.01606 1.06182 1.03723 -3.13542 -1.05754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000275 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.212425e-10 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 1.8271 1.836 1.2156 1.4722 1.4636 1.4608 1.4614 1.3568 1.0165 1.5338 1.5348 1.0939 1.0957 1.1062 1.0953 1.0955 1.0898 1.0904 1.1045 1.0917 1.105 1.0925 1.0923 1.5253 1.0903 1.0923 1.0927 1.0912 1.0951 -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 98.6329 112.2344 110.9938 110.8479 121.6187 113.9594 118.522 113.7979 111.1905 107.5142 109.178 108.573 106.2693 114.4965 110.5126 107.1703 109.4355 108.2325 106.6533 112.4858 108.3328 107.5564 109.908 110.5464 107.8623 110.5644 112.1957 109.5137 108.5443 107.3347 108.5458 112.5631 109.9277 109.7135 108.257 108.1419 108.1179 122.3704 111.8508 125.7664 113.7755 106.7191 104.4738 111.2169 111.7509 108.5059 111.3085 110.3011 109.972 108.8418 108.2988 108.0332 -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 -7.6521 173.5632 -77.4682 45.5733 160.396 -69.2254 54.8919 170.7316 166.1161 -69.7665 46.0731 61.4317 -59.8964 179.5035 -173.8293 64.8427 -55.7575 62.0032 -58.7601 -177.529 -63.4356 175.8012 57.0323 98.8682 -139.4374 -23.094 -53.6541 68.0403 -175.6163 -170.1999 11.0651 -18.8779 162.387 -59.639 175.6719 59.8107 64.1434 -60.5457 -176.407 -179.9175 55.3935 -60.4678 66.3408 -54.4534 -173.4086 -58.5252 -179.3194 61.7254 -173.9787 65.2271 -53.728 -58.5941 62.3304 -178.6158 -179.1408 -58.2164 60.8375 59.4284 -179.6471 -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 -0.0279496892 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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23.86316 23.88641 23.91948 23.92861 23.94287 23.96989 23.97648 35.52788 35.61594 50.01214 189.13693 1-A. 3.1083 -1.3726 0.4994 3.4344 -76.3902 -85.6440 -84.9231 5.9839 -1.1020 -0.5193 5.9289 -3.3249 -2.6040 5.9839 -1.1020 -0.5193 -18.7927 -1.9745 0.7862 16.7505 -12.5922 -6.5979 3.8045 3.2513 -1.7692 1.6892 -3152.4635 -880.4849 -427.3083 36.7313 -5.6425 20.5243 4.7399 -10.5180 -1.4867 -702.4707 -617.5478 -217.5385 4.7895 -0.1315 -6.3548 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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7.839006 7.865622 4.571355 4.810426 2.615116 2.878537 5.069525 6.067065 3.748840 2.594964 3.035335 0.000000 5.823871 6.494430 2.101346 4.265074 4.005969 2.655682 4.320645 3.357027 1.092541 5.471738 7.556332 7.911450 4.674952 4.622701 3.144094 2.285070 4.042074 5.405823 4.187346 3.744420 3.607367 1.780736 0.000000 5.169552 6.441373 2.098513 4.421376 4.604909 3.365297 4.938435 2.630736 1.092329 5.325185 6.840359 7.100736 4.919488 5.457733 3.750718 3.536792 4.983699 5.997251 3.607507 3.066988 2.365461 1.779270 1.768917 0.000000 2.677489 3.156905 2.156896 1.016464 2.714756 2.787248 2.091774 2.754718 3.237126 2.047247 4.321812 4.871556 3.007011 3.736641 3.799016 3.155280 2.478860 2.952933 2.609019 3.798004 3.010549 4.192520 3.447477 3.440613 0.000000 2.389862 2.484188 6.373221 4.083512 5.994488 6.864037 5.131730 6.014358 7.572716 2.754687 1.090263 2.172282 5.559322 6.796639 7.647379 7.483007 5.893845 4.882227 5.175578 6.921350 5.942133 8.411031 7.987099 7.480437 4.594738 0.000000 2.359345 3.895546 6.605132 4.858674 6.866811 7.422918 6.147032 6.063398 7.602322 3.696111 1.092255 2.180425 6.408454 7.809361 8.167140 8.082271 6.870445 6.159156 5.392742 6.961549 5.678582 8.429698 8.120529 7.264469 5.026076 1.771341 0.000000 3.027558 4.053348 5.838296 4.911291 6.106461 6.590500 5.962537 4.828399 6.920106 3.897184 2.175279 1.092715 5.340584 7.021463 7.037411 7.497182 6.908142 6.060550 4.045116 5.434107 4.536257 7.479476 7.699175 6.683619 4.976781 3.083281 2.535841 0.000000 3.043772 2.716903 5.586268 4.143851 5.116355 5.966166 4.910019 4.785684 6.898342 3.013313 2.161476 1.091150 4.301104 5.884853 6.443706 6.855187 5.935599 4.755504 3.772353 5.405960 4.879391 7.473002 7.565343 6.927457 4.541404 2.503470 3.079378 1.776166 0.000000 3.782525 3.999331 7.108753 5.576854 6.847802 7.642513 6.503611 6.248436 8.322169 4.317390 2.160295 1.095131 6.064542 7.633203 8.143759 8.507612 7.470649 6.304788 5.324113 6.876649 6.117141 8.934491 9.003666 8.185910 5.925062 2.516914 2.524290 1.773352 1.769112 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:-1.9169,-.7317,-.9469;-1.7632,1.7026,.1688;2.3678,-.7911,-.067;.1553,.9145,-.8032;1.9164,1.521,.8513;2.9473,.4513,.4696;1.0346,1.9768,-.3192;1.6472,-1.5524,.9545;3.393,-1.6151,-.7026;-1.1455,.8401,-.4247;-3.535,-.539,-.101;-3.4832,-.8214,1.3971;1.2775,1.1797,1.671;2.4669,2.3885,1.232;3.5918,.2333,1.3419;3.5995,.8655,-.3068;1.6632,2.31,-1.1521;.4046,2.8141,-.02;.8139,-.9704,1.3492;2.3007,-1.8449,1.7954;1.2296,-2.457,.5083;4.1776,-1.937,.0057;3.8704,-1.0571,-1.5116;2.934,-2.5089,-1.1311;.6407,.0545,-1.0439;-3.8735,.4782,-.2992;-4.1993,-1.2329,-.6209;-3.1298,-1.8357,1.5979;-2.819,-.1121,1.8933;-4.482,-.7127,1.833; 1.2308910 0.4332515 0.3782993 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= 2.12D-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= 392 391 391 391 392 MxSgAt= 30 MxSgA2= 30. 1 1.22290589e+00 -5.40016500e-01 1.96476775e-01 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 0.001220260 0.010997608 0.006449013 -0.008643168 -0.012056117 -0.006262906 -0.003135876 0.000123651 0.002768307 0.004549483 0.001774092 0.003323706 0.000984584 -0.002267028 -0.003779523 0.004286453 -0.005876354 -0.000142554 0.002553474 -0.007340952 -0.000014062 -0.005362543 0.004250163 -0.005932381 0.002957963 0.004363715 0.006876136 0.002979318 0.004604879 0.002046079 -0.006118678 -0.000916268 0.000560171 -0.001315506 -0.000111758 -0.004035497 -0.000727804 0.001034090 -0.000558600 0.000758464 -0.001542243 -0.000308571 0.001254349 0.001221457 -0.001520248 0.000220993 -0.000208432 0.000997467 0.000776959 -0.000181417 0.001664537 -0.001903525 -0.000157513 -0.000426592 -0.000657971 -0.001133809 -0.000150091 0.002747912 0.000078833 -0.001147946 -0.000586036 0.001238400 0.000833427 0.002124162 0.000214996 -0.002436102 0.000345832 -0.001057602 0.001274812 -0.000850429 0.001398855 0.000308505 0.000691262 0.002026930 0.000070011 0.001255191 -0.001770966 0.000102062 -0.000252217 0.001368303 0.000894744 0.000721544 0.002171871 -0.000444260 0.001647715 -0.001803615 -0.000433907 -0.002522163 -0.000443766 -0.000575734 0.012056117 0.003224772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -898.827836775248 -898.827853680482 -0.000016905233 -898.827853745484 -0.000000065002 -898.827853905741 -0.000000160257 -898.827853917590 -0.000000011848 -898.827853920981 -0.000000003391 -898.827853921126 -0.000000000144 -898.827853921180 -0.000000000054 -898.827853921 8 8.960102880479e+02 -3.844310643997e+03 1.183427354500e+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) PT35867.400S 2024-09-11T06:49:43.000 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 0.287914 -0.319896 -0.086514 -0.014762 -0.241336 -0.284785 -0.316076 -0.434184 -0.305379 -0.305669 -0.264300 -0.587830 0.154463 0.152718 0.136435 0.139663 0.145474 0.192183 0.152914 0.131133 0.149985 0.122958 0.138076 0.139027 0.307639 0.198399 0.168472 0.142801 0.166986 0.133490 -0.00000 -88.84371 -19.09724 -14.33294 -14.32487 -10.29006 -10.20883 -10.20781 -10.19924 -10.19746 -10.19581 -10.18106 -10.16049 -7.93050 -5.89413 -5.89040 -5.88478 -1.04945 -0.94227 -0.92520 -0.80304 -0.78697 -0.72382 -0.71945 -0.69433 -0.64533 -0.60650 -0.58470 -0.58207 -0.51007 -0.49400 -0.48374 -0.47273 -0.46523 -0.45256 -0.44031 -0.43415 -0.42945 -0.41041 -0.40252 -0.39701 -0.38812 -0.38302 -0.38166 -0.37227 -0.35771 -0.35292 -0.34892 -0.32845 -0.27038 -0.26087 -0.24258 -0.23356 -0.00603 0.00279 0.00890 0.01413 0.01758 0.02157 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07125 0.07475 0.08048 0.08380 0.08955 0.09291 0.09421 0.10120 0.10583 0.10706 0.11309 0.11959 0.12379 0.12602 0.13146 0.13697 0.13925 0.14471 0.15173 0.15387 0.16650 0.16862 0.17340 0.17907 0.18174 0.18598 0.19074 0.19388 0.19726 0.20245 0.20791 0.21180 0.21886 0.21930 0.22462 0.22534 0.23381 0.23540 0.24196 0.24607 0.25216 0.25673 0.26374 0.26641 0.26985 0.27943 0.28179 0.28813 0.29629 0.30044 0.30730 0.30919 0.31522 0.32512 0.32856 0.34280 0.34556 0.35081 0.35601 0.36659 0.36988 0.37409 0.38051 0.38847 0.40121 0.42274 0.42862 0.44510 0.44652 0.45823 0.47932 0.49500 0.50740 0.51119 0.52274 0.53365 0.54087 0.55158 0.55767 0.56283 0.56756 0.57610 0.59076 0.59673 0.60460 0.62022 0.63212 0.63299 0.65171 0.66096 0.66701 0.66908 0.67010 0.68454 0.68815 0.69565 0.70719 0.71027 0.71872 0.72120 0.72424 0.73128 0.73710 0.74301 0.75382 0.76238 0.77460 0.79226 0.79369 0.83252 0.84319 0.85099 0.85957 0.87246 0.88707 0.90010 0.90396 0.92648 0.93834 0.95534 0.97066 0.98766 1.00331 1.03716 1.03973 1.05258 1.08355 1.09236 1.09985 1.11202 1.12510 1.14771 1.16545 1.19331 1.20434 1.20569 1.23650 1.25097 1.28372 1.30834 1.33838 1.35214 1.37235 1.38905 1.39997 1.42181 1.44450 1.45601 1.46949 1.47857 1.48960 1.50990 1.52747 1.53949 1.54242 1.54686 1.55263 1.56893 1.57767 1.58393 1.59876 1.60502 1.60859 1.61687 1.62321 1.62501 1.64587 1.65299 1.65778 1.66950 1.68315 1.69215 1.70830 1.71188 1.73241 1.73507 1.75058 1.75716 1.76979 1.77516 1.78271 1.78629 1.79972 1.81074 1.83686 1.84737 1.85876 1.87197 1.89162 1.91825 1.95449 1.96190 1.99006 2.01123 2.02471 2.03217 2.03476 2.06004 2.06636 2.07557 2.09859 2.11752 2.12284 2.14870 2.16193 2.17060 2.17964 2.20124 2.26629 2.28005 2.29304 2.30058 2.30699 2.34785 2.39362 2.42005 2.44271 2.44895 2.45388 2.46705 2.47289 2.49431 2.49861 2.51201 2.52065 2.52429 2.55220 2.55882 2.58046 2.58348 2.59282 2.59846 2.60128 2.62296 2.62836 2.63671 2.64683 2.66930 2.66984 2.68287 2.69161 2.70765 2.71159 2.74406 2.75200 2.77446 2.80112 2.81709 2.82460 2.83354 2.84550 2.86205 2.87530 2.88969 2.90677 2.93236 2.96817 2.97710 3.00558 3.06005 3.08468 3.09854 3.13847 3.16127 3.19365 3.29108 3.34351 3.37216 3.42637 3.51920 3.54518 3.61018 3.64550 3.70892 3.75509 3.76557 3.76934 3.78707 3.80519 3.80601 3.81595 3.82748 3.83452 3.86306 3.94631 4.02983 4.10217 4.16277 4.22542 4.34617 4.81776 4.85241 4.85638 4.91844 5.09051 5.24891 5.75882 7.94457 17.35113 17.48683 17.50542 23.82273 23.85007 23.86233 23.90436 23.92104 23.93145 23.96041 23.96536 35.51032 35.59484 49.99828 189.11234 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 0.297044 -0.308861 -0.093559 0.025897 -0.184808 -0.335482 -0.321942 -0.424734 -0.303027 -0.338141 -0.305069 -0.575873 0.154973 0.150641 0.138169 0.139809 0.145580 0.190157 0.154040 0.130980 0.153645 0.123535 0.138611 0.140269 0.283811 0.204188 0.171079 0.143266 0.168806 0.136995 -0.00000 1.18646039e+00 -5.55307395e-01 2.52696810e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0157 -1.4115 0.6423 3.3910 -76.5252 -85.2138 -86.0188 5.8917 -1.5440 -0.8347 6.0607 -2.6279 -3.4329 5.8917 -1.5440 -0.8347 -15.9993 -0.2332 2.5313 15.3200 -10.3594 -4.1742 5.1927 2.2977 -3.2350 3.3673 -2897.6025 -900.3109 -481.0525 34.7502 -19.4213 18.7430 4.8909 -15.0148 2.6381 -659.8095 -585.3436 -229.9487 2.5732 1.9608 -4.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -898.8278539 8.848E-9 1.966E-6 4.501794,-2.0628266,-2.4389674,-4.2677478,1.4613641,-0.7898216 C01 [X(C8H18N2O1S1)] 1.1892109 0.5697586 -0.2026399 -0.000005194 0.000002764 -0.000001169 -0.000000741 0.000003395 -0.000000298 0.000001142 0.000001548 0.000000144 -0.000000727 0.000004474 0.000001038 -0.000002544 -0.000000537 -0.000001970 0.000001519 0.000002014 0.000003946 -0.000000985 -0.000001677 0.000002243 -0.000002013 -0.000001881 0.000002490 -0.000001889 -0.000002633 0.000002597 0.000002792 -0.000006264 -0.000003299 0.000002857 -0.000000727 0.000001952 0.000001192 0.000001689 -0.000006533 0.000001860 -0.000000037 0.000001961 0.000000824 -0.000000000 0.000002492 -0.000000021 -0.000001354 0.000001596 -0.000000914 -0.000000667 0.000001798 -0.000000155 -0.000000862 0.000000307 0.000001036 0.000000952 -0.000000452 0.000001228 0.000000790 -0.000001001 0.000001081 -0.000000002 0.000000108 0.000000882 -0.000000179 -0.000000601 -0.000000106 -0.000000228 0.000001984 -0.000000424 0.000000346 0.000001978 -0.000000627 -0.000000455 0.000000671 -0.000002729 -0.000000362 -0.000000254 -0.000000457 0.000000312 -0.000002901 -0.000000163 0.000000729 -0.000003217 0.000001177 -0.000001018 -0.000001327 0.000000639 0.000000290 -0.000002398 0.000001460 -0.000000423 -0.000001888 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:-1.9322,.6997,.8936;-1.7009,-1.7336,-.2108;2.3851,.8115,.1974;.1645,-.9208,.8411;2.0021,-1.5069,-.7358;3.0024,-.4242,-.3121;1.0767,-1.9725,.3966;1.6994,1.5627,-.8551;3.372,1.6487,.875;-1.1198,-.8629,.4072;-3.5102,.4861,-.0204;-3.3979,.7677,-1.5152;1.3946,-1.1744,-1.5825;2.579,-2.3679,-1.0913;3.6807,-.199,-1.1563;3.6259,-.8294,.4921;1.6732,-2.2971,1.2562;.4705,-2.8179,.0721;.891,.97,-1.2841;2.3847,1.8625,-1.6677;1.2521,2.4625,-.4285;4.182,1.9797,.2003;3.8212,1.0976,1.7045;2.8841,2.5372,1.2821;.6285,-.0545,1.1009;-3.8442,-.5351,.1648;-4.2046,1.1722,.4697;-3.0488,1.786,-1.7024;-2.7044,.0661,-1.9816;-4.3757,.6461,-1.9932; Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization prothiocarb CONF4 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:-1.9322,.6997,.8936;-1.7009,-1.7336,-.2108;2.3851,.8115,.1974;.1645,-.9208,.8411;2.0021,-1.5069,-.7358;3.0024,-.4242,-.3121;1.0767,-1.9725,.3966;1.6994,1.5627,-.8551;3.372,1.6487,.875;-1.1198,-.8629,.4072;-3.5102,.4861,-.0204;-3.3979,.7677,-1.5152;1.3946,-1.1744,-1.5825;2.579,-2.3679,-1.0913;3.6807,-.199,-1.1563;3.6259,-.8294,.4921;1.6732,-2.2971,1.2562;.4705,-2.8179,.0721;.891,.97,-1.2841;2.3847,1.8625,-1.6677;1.2521,2.4625,-.4285;4.182,1.9797,.2003;3.8212,1.0976,1.7045;2.8841,2.5372,1.2821;.6285,-.0545,1.1009;-3.8442,-.5351,.1648;-4.2046,1.1722,.4697;-3.0488,1.786,-1.7024;-2.7044,.0661,-1.9816;-4.3757,.6461,-1.9932; Optimization prothiocarb CONF4 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 1.8271 1.836 1.2156 1.4722 1.4636 1.4608 1.4614 1.3568 1.0165 1.5338 1.5348 1.0939 1.0957 1.1062 1.0953 1.0955 1.0898 1.0904 1.1045 1.0917 1.105 1.0925 1.0923 1.5253 1.0903 1.0923 1.0927 1.0912 1.0951 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 98.6329 112.2344 110.9938 110.8479 121.6187 113.9594 118.522 113.7979 111.1905 107.5142 109.178 108.573 106.2693 114.4965 110.5126 107.1703 109.4355 108.2325 106.6533 112.4858 108.3328 107.5564 109.908 110.5464 107.8623 110.5644 112.1957 109.5137 108.5443 107.3347 108.5458 112.5631 109.9277 109.7135 108.257 108.1419 108.1179 122.3704 111.8508 125.7664 113.7755 106.7191 104.4738 111.2169 111.7509 108.5059 111.3085 110.3011 109.972 108.8418 108.2988 108.0332 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 -7.6521 173.5632 -77.4682 45.5733 160.396 -69.2254 54.8919 170.7316 166.1161 -69.7665 46.0731 61.4317 -59.8964 179.5035 -173.8293 64.8427 -55.7575 62.0032 -58.7601 -177.529 -63.4356 175.8012 57.0323 98.8682 -139.4374 -23.094 -53.6541 68.0403 -175.6163 -170.1999 11.0651 -18.8779 162.387 -59.639 175.6719 59.8107 64.1434 -60.5457 -176.407 -179.9175 55.3935 -60.4678 66.3408 -54.4534 -173.4086 -58.5252 -179.3194 61.7254 -173.9787 65.2271 -53.728 -58.5941 62.3304 -178.6158 -179.1408 -58.2164 60.8375 59.4284 -179.6471 -60.5933 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. 0.00081 0.00289 0.00353 0.00388 0.00504 0.00514 0.00550 0.00640 0.00866 0.01728 0.01904 0.02667 0.03863 0.03973 0.04184 0.04426 0.04504 0.04541 0.04578 0.04769 0.04905 0.05599 0.06151 0.06181 0.06210 0.06273 0.06559 0.07213 0.08273 0.08806 0.09042 0.10672 0.11486 0.12190 0.12300 0.12485 0.12749 0.13248 0.13463 0.13896 0.14462 0.16186 0.16331 0.16520 0.16717 0.17093 0.17605 0.19412 0.20152 0.20369 0.21726 0.22590 0.22904 0.23424 0.26061 0.27353 0.27642 0.29806 0.29988 0.30136 0.30326 0.32022 0.32291 0.32688 0.32995 0.33304 0.33359 0.33406 0.33466 0.33553 0.33639 0.33724 0.33975 0.34242 0.34408 0.34752 0.35373 0.35623 0.36162 0.41495 0.43613 0.46304 0.52267 0.80121 Angle between quadratic step and forces= 68.95 degrees. 1 2 0.00012305 0.00000001 0.00000000 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 3.45279 3.46961 2.29722 2.78213 2.76576 2.76059 2.76173 2.56401 1.92084 2.89850 2.90027 2.06714 2.07060 2.09036 2.06981 2.07014 2.05933 2.06051 2.08712 2.06296 2.08810 2.06460 2.06420 2.88237 2.06030 2.06406 2.06493 2.06198 2.06950 1.72147 1.95886 1.93721 1.93466 2.12265 1.98897 2.06860 1.98615 1.94064 1.87648 1.90552 1.89496 1.85475 1.99834 1.92881 1.87047 1.91001 1.88901 1.86145 1.96325 1.89076 1.87721 1.91826 1.92940 1.88255 1.92971 1.95818 1.91137 1.89445 1.87334 1.89448 1.96460 1.91860 1.91486 1.88944 1.88743 1.88701 2.13577 1.95216 2.19504 1.98576 1.86260 1.82341 1.94110 1.95042 1.89379 1.94270 1.92512 1.91937 1.89965 1.89017 1.88553 -0.13355 3.02925 -1.35207 0.79540 2.79944 -1.20821 0.95805 2.97983 2.89927 -1.21766 0.80413 1.07219 -1.04539 3.13293 -3.03389 1.13172 -0.97315 1.08216 -1.02556 -3.09847 -1.10716 3.06831 0.99540 1.72558 -2.43364 -0.40307 -0.93644 1.18753 -3.06508 -2.97055 0.19312 -0.32948 2.83419 -1.04090 3.06605 1.04389 1.11951 -1.05672 -3.07888 -3.14015 0.96680 -1.05536 1.15787 -0.95039 -3.02655 -1.02146 -3.12971 1.07731 -3.03650 1.13843 -0.93773 -1.02266 1.08787 -3.11743 -3.12660 -1.01607 1.06181 1.03722 -3.13543 -1.05755 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00010 -0.00009 0.00003 0.00004 0.00005 0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00008 -0.00007 -0.00010 -0.00009 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00010 -0.00009 0.00003 0.00004 0.00005 0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00008 -0.00007 -0.00010 -0.00009 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 3.45282 3.46958 2.29721 2.78213 2.76576 2.76058 2.76174 2.56400 1.92084 2.89850 2.90026 2.06714 2.07060 2.09036 2.06981 2.07014 2.05933 2.06051 2.08712 2.06295 2.08810 2.06460 2.06420 2.88238 2.06030 2.06406 2.06493 2.06197 2.06949 1.72146 1.95886 1.93721 1.93467 2.12264 1.98898 2.06858 1.98614 1.94064 1.87647 1.90553 1.89495 1.85476 1.99834 1.92882 1.87048 1.91000 1.88901 1.86145 1.96325 1.89077 1.87721 1.91825 1.92938 1.88255 1.92972 1.95818 1.91138 1.89444 1.87335 1.89447 1.96460 1.91861 1.91486 1.88944 1.88743 1.88702 2.13575 1.95216 2.19505 1.98577 1.86261 1.82341 1.94110 1.95041 1.89379 1.94269 1.92512 1.91936 1.89965 1.89018 1.88553 -0.13366 3.02916 -1.35204 0.79545 2.79948 -1.20819 0.95806 2.97986 2.89928 -1.21766 0.80414 1.07219 -1.04538 3.13294 -3.03388 1.13173 -0.97313 1.08217 -1.02555 -3.09846 -1.10716 3.06831 0.99539 1.72555 -2.43366 -0.40308 -0.93644 1.18754 -3.06506 -2.97063 0.19306 -0.32959 2.83410 -1.04094 3.06602 1.04386 1.11948 -1.05675 -3.07891 -3.14017 0.96678 -1.05538 1.15784 -0.95043 -3.02658 -1.02148 -3.12975 1.07728 -3.03654 1.13838 -0.93777 -1.02263 1.08790 -3.11741 -3.12659 -1.01606 1.06182 1.03724 -3.13541 -1.05753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000409 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.040841e-10 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 1.8271 1.836 1.2156 1.4722 1.4636 1.4608 1.4614 1.3568 1.0165 1.5338 1.5348 1.0939 1.0957 1.1062 1.0953 1.0955 1.0898 1.0904 1.1045 1.0917 1.105 1.0925 1.0923 1.5253 1.0903 1.0923 1.0927 1.0912 1.0951 -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 98.6329 112.2344 110.9938 110.8479 121.6187 113.9594 118.522 113.7979 111.1905 107.5142 109.178 108.573 106.2693 114.4965 110.5126 107.1703 109.4355 108.2325 106.6533 112.4858 108.3328 107.5564 109.908 110.5464 107.8623 110.5644 112.1957 109.5137 108.5443 107.3347 108.5458 112.5631 109.9277 109.7135 108.257 108.1419 108.1179 122.3704 111.8508 125.7664 113.7755 106.7191 104.4738 111.2169 111.7509 108.5059 111.3085 110.3011 109.972 108.8418 108.2988 108.0332 -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 -7.6521 173.5632 -77.4682 45.5733 160.396 -69.2254 54.8919 170.7316 166.1161 -69.7665 46.0731 61.4317 -59.8964 179.5035 -173.8293 64.8427 -55.7575 62.0032 -58.7601 -177.529 -63.4356 175.8012 57.0323 98.8682 -139.4374 -23.094 -53.6541 68.0403 -175.6163 -170.1999 11.0651 -18.8779 162.387 -59.639 175.6719 59.8107 64.1434 -60.5457 -176.407 -179.9175 55.3935 -60.4678 66.3408 -54.4534 -173.4086 -58.5252 -179.3194 61.7254 -173.9787 65.2271 -53.728 -58.5941 62.3304 -178.6158 -179.1408 -58.2164 60.8375 59.4284 -179.6471 -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 52 866.0740551530 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 -0.0289076259 0.000000 2.682266 0.000000 4.374524 4.831121 0.000000 2.650427 2.290587 2.889006 0.000000 4.796141 3.746855 2.528385 2.491375 0.000000 5.202619 4.883229 1.472242 3.103259 1.533821 0.000000 4.054779 2.853256 3.082572 1.461445 1.534754 2.570573 0.000000 4.122108 4.779474 1.463580 3.376506 3.086834 2.437264 3.801610 0.000000 5.388457 6.193017 1.460839 4.109941 3.798626 2.417147 4.313967 2.407890 0.000000 1.827138 1.215636 3.889987 1.356813 3.386334 4.207415 2.460874 3.927481 5.167520 0.000000 1.836037 2.870033 5.908267 4.027952 5.904995 6.582357 5.220927 5.384802 7.036872 2.777871 0.000000 2.820562 3.292083 6.031428 4.592758 5.911088 6.620576 5.584417 5.201061 7.233325 3.397671 1.525283 0.000000 4.550963 3.431641 2.844854 2.729722 1.093885 2.182237 2.157562 2.848522 4.233188 3.221495 5.408715 5.171449 0.000000 5.805321 4.415340 3.436168 3.414456 1.095714 2.136526 2.151120 4.034789 4.541895 4.265192 6.809616 6.762786 1.751784 0.000000 6.042802 5.675470 2.128955 4.107886 2.169180 1.106172 3.512520 2.668352 2.763316 5.092199 7.312268 7.153367 2.521835 2.433541 0.000000 5.778600 5.448512 2.078281 3.480179 2.145582 1.095295 2.795353 3.353891 2.520421 4.746574 7.274405 7.477565 3.066263 2.443365 1.765706 0.000000 4.702296 3.722145 3.360242 2.083989 2.168068 2.780986 1.095472 4.399569 4.312826 3.252505 6.020274 6.541405 3.065358 2.517177 3.775187 2.559416 0.000000 4.338400 2.443487 4.105372 2.069829 2.171870 3.505431 1.089753 4.643253 5.386475 2.542325 5.174066 5.508210 2.508519 2.449846 4.321229 3.753242 1.766342 0.000000 3.575797 3.896108 2.109999 2.935853 2.769510 2.710428 3.393747 1.090374 3.358198 3.203654 4.604547 4.299931 2.222863 3.745435 3.027454 3.724564 4.211737 4.045276 0.000000 5.152506 5.634431 2.140840 4.355467 3.516817 2.729159 4.547481 1.104457 2.736046 4.900463 6.273573 5.887306 3.195394 4.273962 2.488239 3.667718 5.133973 5.347645 1.781781 0.000000 3.872344 5.135649 2.097904 3.773739 4.051335 3.377879 4.514490 1.091669 2.618272 4.169217 5.172201 5.067131 3.818287 5.053047 3.675878 4.161675 5.066473 5.361351 1.757834 1.782847 0.000000 6.285168 6.969009 2.143305 4.996439 4.217274 2.726314 5.030075 2.729658 1.104976 6.019379 7.839006 7.865622 4.571355 4.810426 2.615116 2.878537 5.069525 6.067065 3.748840 2.594964 3.035335 0.000000 5.823871 6.494430 2.101346 4.265074 4.005969 2.655682 4.320645 3.357027 1.092541 5.471738 7.556332 7.911450 4.674952 4.622701 3.144094 2.285070 4.042074 5.405823 4.187346 3.744420 3.607367 1.780736 0.000000 5.169552 6.441373 2.098513 4.421376 4.604909 3.365297 4.938435 2.630736 1.092329 5.325185 6.840359 7.100736 4.919488 5.457733 3.750718 3.536792 4.983699 5.997251 3.607507 3.066988 2.365461 1.779270 1.768917 0.000000 2.677489 3.156905 2.156896 1.016464 2.714756 2.787248 2.091774 2.754718 3.237126 2.047247 4.321812 4.871556 3.007011 3.736641 3.799016 3.155280 2.478860 2.952933 2.609019 3.798004 3.010549 4.192520 3.447477 3.440613 0.000000 2.389862 2.484188 6.373221 4.083512 5.994488 6.864037 5.131730 6.014358 7.572716 2.754687 1.090263 2.172282 5.559322 6.796639 7.647379 7.483007 5.893845 4.882227 5.175578 6.921350 5.942133 8.411031 7.987099 7.480437 4.594738 0.000000 2.359345 3.895546 6.605132 4.858674 6.866811 7.422918 6.147032 6.063398 7.602322 3.696111 1.092255 2.180425 6.408454 7.809361 8.167140 8.082271 6.870445 6.159156 5.392742 6.961549 5.678582 8.429698 8.120529 7.264469 5.026076 1.771341 0.000000 3.027558 4.053348 5.838296 4.911291 6.106461 6.590500 5.962537 4.828399 6.920106 3.897184 2.175279 1.092715 5.340584 7.021463 7.037411 7.497182 6.908142 6.060550 4.045116 5.434107 4.536257 7.479476 7.699175 6.683619 4.976781 3.083281 2.535841 0.000000 3.043772 2.716903 5.586268 4.143851 5.116355 5.966166 4.910019 4.785684 6.898342 3.013313 2.161476 1.091150 4.301104 5.884853 6.443706 6.855187 5.935599 4.755504 3.772353 5.405960 4.879391 7.473002 7.565343 6.927457 4.541404 2.503470 3.079378 1.776166 0.000000 3.782525 3.999331 7.108753 5.576854 6.847802 7.642513 6.503611 6.248436 8.322169 4.317390 2.160295 1.095131 6.064542 7.633203 8.143759 8.507612 7.470649 6.304788 5.324113 6.876649 6.117141 8.934491 9.003666 8.185910 5.925062 2.516914 2.524290 1.773352 1.769112 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:-1.9169,-.7317,-.9469;-1.7632,1.7026,.1688;2.3678,-.7911,-.067;.1553,.9145,-.8032;1.9164,1.521,.8513;2.9473,.4513,.4696;1.0346,1.9768,-.3192;1.6472,-1.5524,.9545;3.393,-1.6151,-.7026;-1.1455,.8401,-.4247;-3.535,-.539,-.101;-3.4832,-.8214,1.3971;1.2775,1.1797,1.671;2.4669,2.3885,1.232;3.5918,.2333,1.3419;3.5995,.8655,-.3068;1.6632,2.31,-1.1521;.4046,2.8141,-.02;.8139,-.9704,1.3492;2.3007,-1.8449,1.7954;1.2296,-2.457,.5083;4.1776,-1.937,.0057;3.8704,-1.0571,-1.5116;2.934,-2.5089,-1.1311;.6407,.0545,-1.0439;-3.8735,.4782,-.2992;-4.1993,-1.2329,-.6209;-3.1298,-1.8357,1.5979;-2.819,-.1121,1.8933;-4.482,-.7127,1.833; 1.2308910 0.4332515 0.3782993 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= 2.12D-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= 392 391 391 391 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827853921195 -898.827853921 1 8.960102893847e+02 -3.844310645088e+03 1.183427354255e+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= 870000000 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 84.21% 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= 1.19D+02 2.94D+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= 2.08D+01 5.30D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 2.99D-01 6.23D-02. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 6.80D-04 2.46D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 1.40D-06 8.83D-05. 67 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.78D-09 4.81D-06. 10 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 1.87D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 1.83D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 530 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.828 7.252 135.554 -4.363 3.542 119.514 210.814 6.660 201.052 -10.219 13.227 180.242 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19767S 2024-09-11T07:31:08.000 -88.84371 -19.09724 -14.33294 -14.32487 -10.29006 -10.20883 -10.20781 -10.19924 -10.19746 -10.19581 -10.18106 -10.16049 -7.93050 -5.89413 -5.89040 -5.88478 -1.04945 -0.94227 -0.92520 -0.80304 -0.78697 -0.72382 -0.71945 -0.69433 -0.64533 -0.60650 -0.58470 -0.58207 -0.51007 -0.49400 -0.48374 -0.47273 -0.46523 -0.45256 -0.44031 -0.43415 -0.42945 -0.41041 -0.40252 -0.39701 -0.38812 -0.38302 -0.38166 -0.37227 -0.35771 -0.35292 -0.34892 -0.32845 -0.27038 -0.26087 -0.24258 -0.23356 -0.00603 0.00279 0.00890 0.01413 0.01758 0.02157 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07125 0.07475 0.08048 0.08380 0.08955 0.09291 0.09421 0.10120 0.10583 0.10706 0.11309 0.11959 0.12379 0.12602 0.13146 0.13697 0.13925 0.14471 0.15173 0.15387 0.16650 0.16862 0.17340 0.17907 0.18174 0.18598 0.19074 0.19388 0.19726 0.20245 0.20791 0.21180 0.21886 0.21930 0.22462 0.22534 0.23381 0.23540 0.24196 0.24607 0.25216 0.25673 0.26374 0.26641 0.26985 0.27943 0.28179 0.28813 0.29629 0.30044 0.30730 0.30919 0.31522 0.32512 0.32856 0.34280 0.34556 0.35081 0.35601 0.36659 0.36988 0.37409 0.38051 0.38847 0.40121 0.42274 0.42862 0.44510 0.44652 0.45823 0.47932 0.49500 0.50740 0.51119 0.52274 0.53365 0.54087 0.55158 0.55767 0.56283 0.56756 0.57610 0.59076 0.59673 0.60460 0.62022 0.63212 0.63299 0.65171 0.66096 0.66701 0.66908 0.67010 0.68454 0.68815 0.69565 0.70719 0.71027 0.71872 0.72120 0.72424 0.73128 0.73710 0.74301 0.75382 0.76238 0.77460 0.79226 0.79369 0.83252 0.84319 0.85099 0.85957 0.87246 0.88707 0.90010 0.90396 0.92648 0.93834 0.95534 0.97066 0.98766 1.00331 1.03716 1.03973 1.05258 1.08355 1.09236 1.09985 1.11202 1.12510 1.14771 1.16545 1.19331 1.20434 1.20569 1.23650 1.25097 1.28372 1.30834 1.33838 1.35214 1.37235 1.38905 1.39997 1.42181 1.44450 1.45601 1.46949 1.47857 1.48960 1.50990 1.52747 1.53949 1.54242 1.54686 1.55263 1.56893 1.57767 1.58393 1.59876 1.60502 1.60859 1.61687 1.62321 1.62501 1.64587 1.65299 1.65778 1.66950 1.68315 1.69215 1.70830 1.71188 1.73241 1.73507 1.75058 1.75716 1.76979 1.77516 1.78271 1.78629 1.79972 1.81074 1.83686 1.84737 1.85876 1.87197 1.89162 1.91825 1.95449 1.96190 1.99006 2.01123 2.02471 2.03217 2.03476 2.06004 2.06636 2.07557 2.09859 2.11752 2.12284 2.14870 2.16193 2.17060 2.17964 2.20124 2.26629 2.28005 2.29304 2.30058 2.30699 2.34785 2.39362 2.42005 2.44271 2.44895 2.45388 2.46705 2.47289 2.49431 2.49861 2.51201 2.52065 2.52429 2.55220 2.55882 2.58046 2.58348 2.59282 2.59846 2.60128 2.62296 2.62836 2.63671 2.64683 2.66930 2.66984 2.68287 2.69161 2.70765 2.71159 2.74406 2.75200 2.77446 2.80112 2.81709 2.82460 2.83354 2.84550 2.86205 2.87530 2.88969 2.90677 2.93236 2.96817 2.97710 3.00558 3.06005 3.08468 3.09854 3.13847 3.16127 3.19365 3.29108 3.34351 3.37216 3.42637 3.51920 3.54518 3.61018 3.64550 3.70892 3.75509 3.76557 3.76934 3.78707 3.80519 3.80601 3.81595 3.82748 3.83452 3.86306 3.94631 4.02983 4.10217 4.16277 4.22542 4.34617 4.81776 4.85241 4.85638 4.91844 5.09051 5.24891 5.75882 7.94457 17.35113 17.48683 17.50542 23.82273 23.85007 23.86233 23.90436 23.92104 23.93145 23.96041 23.96536 35.51032 35.59484 49.99828 189.11234 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 0.297044 -0.308861 -0.093559 0.025897 -0.184808 -0.335482 -0.321942 -0.424734 -0.303028 -0.338140 -0.305069 -0.575873 0.154973 0.150641 0.138169 0.139809 0.145580 0.190157 0.154040 0.130980 0.153645 0.123535 0.138611 0.140269 0.283811 0.204188 0.171079 0.143266 0.168806 0.136995 -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 0.297044 -0.308861 -0.093559 0.309708 0.120806 -0.057504 0.013796 0.013930 0.099388 -0.338140 0.070198 -0.126806 0.00000 1.18645958e+00 -5.55304901e-01 2.52696817e-01 1.65827745e+02 7.25193395e+00 1.35553769e+02 -4.36308707e+00 3.54207504e+00 1.19513791e+02 -5.4428 -0.2998 -0.0016 -0.0016 -0.0015 1.0192 14.3916 47.4758 51.4479 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 14.3528 47.4697 51.4456 59.2004 93.9734 104.2812 146.7026 179.8932 232.2642 252.8259 253.8925 282.7806 305.9968 309.8774 362.6648 387.9812 412.1975 427.0546 461.2553 470.4193 537.6866 652.5920 660.0004 703.6107 769.3099 776.2846 808.0274 869.9649 927.8320 937.6729 980.6636 999.7163 1053.3270 1064.7339 1074.0589 1079.8600 1085.2312 1113.0336 1122.3449 1185.6915 1189.5604 1223.5933 1272.9226 1280.2240 1285.4292 1297.9103 1308.4431 1335.8859 1378.6131 1397.4366 1410.8649 1414.6476 1446.0083 1461.1574 1472.6788 1480.1209 1489.1977 1489.5795 1492.9454 1495.6816 1503.9854 1505.7521 1506.7483 1513.5529 1547.4845 1741.5160 2906.5311 2921.7322 2931.9375 3022.1917 3024.3020 3030.1226 3034.6653 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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 -898.8278539 5.217E-9 1.966E-6 0.2630616 0.2779547 -898.5498992 -898.548955 -898.6086411 4.5018034,-2.062833,-2.4389703,-4.267738,1.4613603,-0.7898242 C01 [X(C8H18N2O1S1)] 1.1892101 0.5697561 -0.2026399 -0.4298367 0.2496251 -0.0086461 0.4084681 -0.4957326 -0.0425881 0.127341 -0.0918906 -0.1980681 -0.9173809 -0.1421974 -0.1692892 -0.1597729 -1.0914513 -0.3426066 -0.2562094 -0.4220271 -0.5099075 -0.7893216 -0.0975593 0.0645374 -0.1581437 -0.6484748 0.0043073 0.1148378 0.0315445 -0.5869849 -1.6385667 0.1845182 -0.055884 0.3393129 -0.5473842 0.0352584 -0.284093 0.0223626 -0.4688524 0.0606574 -0.0078603 0.0001485 0.0556781 0.0275929 0.017454 0.0335465 -0.014152 0.0329146 0.3408478 -0.0843017 -0.1601308 -0.0647248 0.4595463 0.056901 -0.1780962 0.0400695 0.2846845 0.4211833 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0.000000780 -0.000001003 0.000001075 -0.000000005 0.000000115 0.000000873 -0.000000164 -0.000000590 -0.000000104 -0.000000227 0.000001982 -0.000000419 0.000000338 0.000001990 -0.000000638 -0.000000438 0.000000679 -0.000002696 -0.000000335 -0.000000245 -0.000000439 0.000000359 -0.000002905 -0.000000164 0.000000736 -0.000003214 0.000001188 -0.000000986 -0.000001333 0.000000641 0.000000294 -0.000002398 0.000001483 -0.000000418 -0.000001879 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:-1.9322,.6997,.8936;-1.7009,-1.7336,-.2108;2.3851,.8115,.1974;.1645,-.9208,.8411;2.0021,-1.5069,-.7358;3.0024,-.4242,-.3121;1.0767,-1.9725,.3966;1.6994,1.5627,-.8551;3.372,1.6487,.875;-1.1198,-.8629,.4072;-3.5102,.4861,-.0204;-3.3979,.7677,-1.5152;1.3946,-1.1744,-1.5825;2.579,-2.3679,-1.0913;3.6807,-.199,-1.1563;3.6259,-.8294,.4921;1.6732,-2.2971,1.2562;.4705,-2.8179,.0721;.891,.97,-1.2841;2.3847,1.8625,-1.6677;1.2521,2.4625,-.4285;4.182,1.9797,.2003;3.8212,1.0976,1.7045;2.8841,2.5372,1.2821;.6285,-.0545,1.1009;-3.8442,-.5351,.1648;-4.2046,1.1722,.4697;-3.0488,1.786,-1.7024;-2.7044,.0661,-1.9816;-4.3757,.6461,-1.9932; 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:-1.9322,.6997,.8936;-1.7009,-1.7336,-.2108;2.3851,.8115,.1974;.1645,-.9208,.8411;2.0021,-1.5069,-.7358;3.0024,-.4242,-.3121;1.0767,-1.9725,.3966;1.6994,1.5627,-.8551;3.372,1.6487,.875;-1.1198,-.8629,.4072;-3.5102,.4861,-.0204;-3.3979,.7677,-1.5152;1.3946,-1.1744,-1.5825;2.579,-2.3679,-1.0913;3.6807,-.199,-1.1563;3.6259,-.8294,.4921;1.6732,-2.2971,1.2562;.4705,-2.8179,.0721;.891,.97,-1.2841;2.3847,1.8625,-1.6677;1.2521,2.4625,-.4285;4.182,1.9797,.2003;3.8212,1.0976,1.7045;2.8841,2.5372,1.2821;.6285,-.0545,1.1009;-3.8442,-.5351,.1648;-4.2046,1.1722,.4697;-3.0488,1.786,-1.7024;-2.7044,.0661,-1.9816;-4.3757,.6461,-1.9932; 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 CONF4 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 52 866.0740551530 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 -0.0289076259 0.000000 2.682266 0.000000 4.374524 4.831121 0.000000 2.650427 2.290587 2.889006 0.000000 4.796141 3.746855 2.528385 2.491375 0.000000 5.202619 4.883229 1.472242 3.103259 1.533821 0.000000 4.054779 2.853256 3.082572 1.461445 1.534754 2.570573 0.000000 4.122108 4.779474 1.463580 3.376506 3.086834 2.437264 3.801610 0.000000 5.388457 6.193017 1.460839 4.109941 3.798626 2.417147 4.313967 2.407890 0.000000 1.827138 1.215636 3.889987 1.356813 3.386334 4.207415 2.460874 3.927481 5.167520 0.000000 1.836037 2.870033 5.908267 4.027952 5.904995 6.582357 5.220927 5.384802 7.036872 2.777871 0.000000 2.820562 3.292083 6.031428 4.592758 5.911088 6.620576 5.584417 5.201061 7.233325 3.397671 1.525283 0.000000 4.550963 3.431641 2.844854 2.729722 1.093885 2.182237 2.157562 2.848522 4.233188 3.221495 5.408715 5.171449 0.000000 5.805321 4.415340 3.436168 3.414456 1.095714 2.136526 2.151120 4.034789 4.541895 4.265192 6.809616 6.762786 1.751784 0.000000 6.042802 5.675470 2.128955 4.107886 2.169180 1.106172 3.512520 2.668352 2.763316 5.092199 7.312268 7.153367 2.521835 2.433541 0.000000 5.778600 5.448512 2.078281 3.480179 2.145582 1.095295 2.795353 3.353891 2.520421 4.746574 7.274405 7.477565 3.066263 2.443365 1.765706 0.000000 4.702296 3.722145 3.360242 2.083989 2.168068 2.780986 1.095472 4.399569 4.312826 3.252505 6.020274 6.541405 3.065358 2.517177 3.775187 2.559416 0.000000 4.338400 2.443487 4.105372 2.069829 2.171870 3.505431 1.089753 4.643253 5.386475 2.542325 5.174066 5.508210 2.508519 2.449846 4.321229 3.753242 1.766342 0.000000 3.575797 3.896108 2.109999 2.935853 2.769510 2.710428 3.393747 1.090374 3.358198 3.203654 4.604547 4.299931 2.222863 3.745435 3.027454 3.724564 4.211737 4.045276 0.000000 5.152506 5.634431 2.140840 4.355467 3.516817 2.729159 4.547481 1.104457 2.736046 4.900463 6.273573 5.887306 3.195394 4.273962 2.488239 3.667718 5.133973 5.347645 1.781781 0.000000 3.872344 5.135649 2.097904 3.773739 4.051335 3.377879 4.514490 1.091669 2.618272 4.169217 5.172201 5.067131 3.818287 5.053047 3.675878 4.161675 5.066473 5.361351 1.757834 1.782847 0.000000 6.285168 6.969009 2.143305 4.996439 4.217274 2.726314 5.030075 2.729658 1.104976 6.019379 7.839006 7.865622 4.571355 4.810426 2.615116 2.878537 5.069525 6.067065 3.748840 2.594964 3.035335 0.000000 5.823871 6.494430 2.101346 4.265074 4.005969 2.655682 4.320645 3.357027 1.092541 5.471738 7.556332 7.911450 4.674952 4.622701 3.144094 2.285070 4.042074 5.405823 4.187346 3.744420 3.607367 1.780736 0.000000 5.169552 6.441373 2.098513 4.421376 4.604909 3.365297 4.938435 2.630736 1.092329 5.325185 6.840359 7.100736 4.919488 5.457733 3.750718 3.536792 4.983699 5.997251 3.607507 3.066988 2.365461 1.779270 1.768917 0.000000 2.677489 3.156905 2.156896 1.016464 2.714756 2.787248 2.091774 2.754718 3.237126 2.047247 4.321812 4.871556 3.007011 3.736641 3.799016 3.155280 2.478860 2.952933 2.609019 3.798004 3.010549 4.192520 3.447477 3.440613 0.000000 2.389862 2.484188 6.373221 4.083512 5.994488 6.864037 5.131730 6.014358 7.572716 2.754687 1.090263 2.172282 5.559322 6.796639 7.647379 7.483007 5.893845 4.882227 5.175578 6.921350 5.942133 8.411031 7.987099 7.480437 4.594738 0.000000 2.359345 3.895546 6.605132 4.858674 6.866811 7.422918 6.147032 6.063398 7.602322 3.696111 1.092255 2.180425 6.408454 7.809361 8.167140 8.082271 6.870445 6.159156 5.392742 6.961549 5.678582 8.429698 8.120529 7.264469 5.026076 1.771341 0.000000 3.027558 4.053348 5.838296 4.911291 6.106461 6.590500 5.962537 4.828399 6.920106 3.897184 2.175279 1.092715 5.340584 7.021463 7.037411 7.497182 6.908142 6.060550 4.045116 5.434107 4.536257 7.479476 7.699175 6.683619 4.976781 3.083281 2.535841 0.000000 3.043772 2.716903 5.586268 4.143851 5.116355 5.966166 4.910019 4.785684 6.898342 3.013313 2.161476 1.091150 4.301104 5.884853 6.443706 6.855187 5.935599 4.755504 3.772353 5.405960 4.879391 7.473002 7.565343 6.927457 4.541404 2.503470 3.079378 1.776166 0.000000 3.782525 3.999331 7.108753 5.576854 6.847802 7.642513 6.503611 6.248436 8.322169 4.317390 2.160295 1.095131 6.064542 7.633203 8.143759 8.507612 7.470649 6.304788 5.324113 6.876649 6.117141 8.934491 9.003666 8.185910 5.925062 2.516914 2.524290 1.773352 1.769112 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:-1.9169,-.7317,-.9469;-1.7632,1.7026,.1688;2.3678,-.7911,-.067;.1553,.9145,-.8032;1.9164,1.521,.8513;2.9473,.4513,.4696;1.0346,1.9768,-.3192;1.6472,-1.5524,.9545;3.393,-1.6151,-.7026;-1.1455,.8401,-.4247;-3.535,-.539,-.101;-3.4832,-.8214,1.3971;1.2775,1.1797,1.671;2.4669,2.3885,1.232;3.5918,.2333,1.3419;3.5995,.8655,-.3068;1.6632,2.31,-1.1521;.4046,2.8141,-.02;.8139,-.9704,1.3492;2.3007,-1.8449,1.7954;1.2296,-2.457,.5083;4.1776,-1.937,.0057;3.8704,-1.0571,-1.5116;2.934,-2.5089,-1.1311;.6407,.0545,-1.0439;-3.8735,.4782,-.2992;-4.1993,-1.2329,-.6209;-3.1298,-1.8357,1.5979;-2.819,-.1121,1.8933;-4.482,-.7127,1.833; 1.2308910 0.4332515 0.3782993 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= 2.12D-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= 392 391 391 391 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827853921176 -898.827853921 1 8.960102871466e+02 -3.844310644374e+03 1.183427355779e+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. PT161S 2024-09-11T07:31:29.000 -88.84371 -19.09724 -14.33294 -14.32487 -10.29006 -10.20883 -10.20781 -10.19924 -10.19746 -10.19581 -10.18106 -10.16049 -7.93050 -5.89413 -5.89039 -5.88478 -1.04945 -0.94227 -0.92520 -0.80304 -0.78697 -0.72382 -0.71945 -0.69433 -0.64533 -0.60650 -0.58470 -0.58207 -0.51007 -0.49400 -0.48374 -0.47273 -0.46523 -0.45256 -0.44031 -0.43415 -0.42945 -0.41041 -0.40252 -0.39701 -0.38812 -0.38302 -0.38166 -0.37227 -0.35771 -0.35292 -0.34892 -0.32845 -0.27038 -0.26087 -0.24258 -0.23356 -0.00603 0.00279 0.00890 0.01413 0.01758 0.02157 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07125 0.07475 0.08048 0.08380 0.08955 0.09291 0.09421 0.10120 0.10583 0.10706 0.11309 0.11959 0.12379 0.12602 0.13146 0.13697 0.13925 0.14471 0.15173 0.15387 0.16650 0.16862 0.17340 0.17907 0.18174 0.18598 0.19074 0.19388 0.19726 0.20245 0.20791 0.21180 0.21886 0.21930 0.22462 0.22534 0.23381 0.23540 0.24196 0.24607 0.25216 0.25673 0.26374 0.26641 0.26985 0.27943 0.28179 0.28813 0.29629 0.30044 0.30730 0.30919 0.31522 0.32512 0.32856 0.34280 0.34556 0.35081 0.35601 0.36659 0.36988 0.37409 0.38051 0.38847 0.40121 0.42274 0.42862 0.44510 0.44652 0.45823 0.47932 0.49500 0.50740 0.51119 0.52274 0.53365 0.54087 0.55158 0.55767 0.56283 0.56756 0.57610 0.59076 0.59673 0.60460 0.62022 0.63212 0.63299 0.65171 0.66096 0.66701 0.66908 0.67010 0.68454 0.68815 0.69565 0.70719 0.71027 0.71872 0.72120 0.72424 0.73128 0.73710 0.74301 0.75382 0.76238 0.77460 0.79226 0.79369 0.83252 0.84319 0.85099 0.85957 0.87246 0.88707 0.90010 0.90396 0.92648 0.93834 0.95534 0.97066 0.98766 1.00331 1.03716 1.03973 1.05258 1.08355 1.09236 1.09985 1.11202 1.12510 1.14771 1.16545 1.19331 1.20434 1.20569 1.23650 1.25097 1.28372 1.30834 1.33838 1.35214 1.37235 1.38905 1.39997 1.42181 1.44450 1.45601 1.46949 1.47857 1.48960 1.50990 1.52747 1.53949 1.54242 1.54686 1.55263 1.56893 1.57767 1.58393 1.59876 1.60502 1.60859 1.61687 1.62321 1.62501 1.64587 1.65299 1.65778 1.66950 1.68315 1.69215 1.70830 1.71188 1.73241 1.73507 1.75058 1.75716 1.76979 1.77516 1.78271 1.78629 1.79972 1.81074 1.83686 1.84737 1.85876 1.87197 1.89162 1.91825 1.95449 1.96190 1.99006 2.01123 2.02471 2.03217 2.03475 2.06004 2.06636 2.07557 2.09859 2.11752 2.12284 2.14870 2.16193 2.17060 2.17964 2.20124 2.26629 2.28005 2.29304 2.30058 2.30699 2.34785 2.39362 2.42005 2.44271 2.44895 2.45388 2.46705 2.47289 2.49431 2.49861 2.51201 2.52065 2.52429 2.55220 2.55882 2.58046 2.58348 2.59282 2.59846 2.60128 2.62296 2.62836 2.63671 2.64683 2.66930 2.66984 2.68287 2.69161 2.70765 2.71159 2.74406 2.75200 2.77446 2.80112 2.81709 2.82460 2.83354 2.84550 2.86205 2.87530 2.88969 2.90677 2.93236 2.96817 2.97710 3.00558 3.06005 3.08468 3.09854 3.13847 3.16127 3.19365 3.29108 3.34351 3.37216 3.42637 3.51920 3.54518 3.61018 3.64550 3.70892 3.75509 3.76557 3.76934 3.78707 3.80519 3.80601 3.81595 3.82748 3.83452 3.86306 3.94631 4.02983 4.10217 4.16277 4.22542 4.34617 4.81776 4.85241 4.85638 4.91844 5.09051 5.24891 5.75882 7.94457 17.35113 17.48683 17.50542 23.82273 23.85007 23.86233 23.90436 23.92104 23.93145 23.96041 23.96536 35.51032 35.59484 49.99828 189.11234 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 0.297044 -0.308861 -0.093558 0.025898 -0.184808 -0.335482 -0.321942 -0.424734 -0.303027 -0.338141 -0.305069 -0.575873 0.154973 0.150641 0.138169 0.139809 0.145580 0.190157 0.154040 0.130980 0.153645 0.123535 0.138611 0.140269 0.283811 0.204188 0.171079 0.143266 0.168806 0.136995 -0.00000 3.0157 -1.4115 0.6423 3.3910 -76.5251 -85.2138 -86.0188 5.8917 -1.5440 -0.8347 6.0607 -2.6279 -3.4329 5.8917 -1.5440 -0.8347 -15.9994 -0.2332 2.5313 15.3200 -10.3594 -4.1742 5.1927 2.2977 -3.2350 3.3673 -2897.6025 -900.3109 -481.0525 34.7502 -19.4213 18.7431 4.8909 -15.0148 2.6381 -659.8095 -585.3436 -229.9487 2.5732 1.9608 -4.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction prothiocarb CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8278539 RMSD=5.327e-09 Dipole=1.1892109,0.5697591,-0.2026389 Quadrupole=4.501795,-2.0628271,-2.4389679,-4.2677512,1.4613641,-0.789821 PG=C01 [X(C8H18N2O1S1)] 0 -1.9322174879 0.6997204954 0.8936389035 0 -1.7008923669 -1.7336320655 -0.2108221877 0 2.3850926496 0.8115280753 0.1973666807 0 0.1644612879 -0.9207542476 0.8410682914 0 2.0020661594 -1.5069171669 -0.7358183134 0 3.0023977607 -0.4241527595 -0.3120677867 0 1.0767021461 -1.9724721055 0.3966265665 0 1.6994443419 1.5627308855 -0.8550811542 0 3.3719776907 1.6487410293 0.8749967332 0 -1.119801906 -0.8628959313 0.4071763245 0 -3.5101865912 0.4861140414 -0.0203731479 0 -3.3979153498 0.7676526829 -1.5152377954 0 1.394554674 -1.1744053342 -1.5825479752 0 2.5790163066 -2.3679268419 -1.0913194082 0 3.6807404092 -0.1990330333 -1.1563359386 0 3.6258943805 -0.8294485276 0.4920830719 0 1.6732454333 -2.2970768468 1.2561765961 0 0.4705060983 -2.817898272 0.0720616587 0 0.8910280387 0.9700089966 -1.2841017144 0 2.3846765914 1.8625253212 -1.6677337854 0 1.2520572613 2.4625097845 -0.4284859024 0 4.1820426538 1.9797396983 0.2003067222 0 3.8211887377 1.0975821851 1.7045017157 0 2.8841024437 2.5372181069 1.2821440935 0 0.6284665668 -0.0545156069 1.1009327255 0 -3.8441548823 -0.5350848335 0.1648086823 0 -4.2045603014 1.1721956652 0.4696860007 0 -3.0487820516 1.7860393342 -1.7023778953 0 -2.704403243 0.0660900053 -1.9815640054 0 -4.3756963191 0.6460918366 -1.9932328086 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=check guess=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:-1.9322,.6997,.8936;-1.7009,-1.7336,-.2108;2.3851,.8115,.1974;.1645,-.9208,.8411;2.0021,-1.5069,-.7358;3.0024,-.4242,-.3121;1.0767,-1.9725,.3966;1.6994,1.5627,-.8551;3.372,1.6487,.875;-1.1198,-.8629,.4072;-3.5102,.4861,-.0204;-3.3979,.7677,-1.5152;1.3946,-1.1744,-1.5825;2.579,-2.3679,-1.0913;3.6807,-.199,-1.1563;3.6259,-.8294,.4921;1.6732,-2.2971,1.2562;.4705,-2.8179,.0721;.891,.97,-1.2841;2.3847,1.8625,-1.6677;1.2521,2.4625,-.4285;4.182,1.9797,.2003;3.8212,1.0976,1.7045;2.8841,2.5372,1.2821;.6285,-.0545,1.1009;-3.8442,-.5351,.1648;-4.2046,1.1722,.4697;-3.0488,1.786,-1.7024;-2.7044,.0661,-1.9816;-4.3757,.6461,-1.9932; 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 CONF4 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 52 866.0740551530 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 -0.0289076259 0.000000 2.682266 0.000000 4.374524 4.831121 0.000000 2.650427 2.290587 2.889006 0.000000 4.796141 3.746855 2.528385 2.491375 0.000000 5.202619 4.883229 1.472242 3.103259 1.533821 0.000000 4.054779 2.853256 3.082572 1.461445 1.534754 2.570573 0.000000 4.122108 4.779474 1.463580 3.376506 3.086834 2.437264 3.801610 0.000000 5.388457 6.193017 1.460839 4.109941 3.798626 2.417147 4.313967 2.407890 0.000000 1.827138 1.215636 3.889987 1.356813 3.386334 4.207415 2.460874 3.927481 5.167520 0.000000 1.836037 2.870033 5.908267 4.027952 5.904995 6.582357 5.220927 5.384802 7.036872 2.777871 0.000000 2.820562 3.292083 6.031428 4.592758 5.911088 6.620576 5.584417 5.201061 7.233325 3.397671 1.525283 0.000000 4.550963 3.431641 2.844854 2.729722 1.093885 2.182237 2.157562 2.848522 4.233188 3.221495 5.408715 5.171449 0.000000 5.805321 4.415340 3.436168 3.414456 1.095714 2.136526 2.151120 4.034789 4.541895 4.265192 6.809616 6.762786 1.751784 0.000000 6.042802 5.675470 2.128955 4.107886 2.169180 1.106172 3.512520 2.668352 2.763316 5.092199 7.312268 7.153367 2.521835 2.433541 0.000000 5.778600 5.448512 2.078281 3.480179 2.145582 1.095295 2.795353 3.353891 2.520421 4.746574 7.274405 7.477565 3.066263 2.443365 1.765706 0.000000 4.702296 3.722145 3.360242 2.083989 2.168068 2.780986 1.095472 4.399569 4.312826 3.252505 6.020274 6.541405 3.065358 2.517177 3.775187 2.559416 0.000000 4.338400 2.443487 4.105372 2.069829 2.171870 3.505431 1.089753 4.643253 5.386475 2.542325 5.174066 5.508210 2.508519 2.449846 4.321229 3.753242 1.766342 0.000000 3.575797 3.896108 2.109999 2.935853 2.769510 2.710428 3.393747 1.090374 3.358198 3.203654 4.604547 4.299931 2.222863 3.745435 3.027454 3.724564 4.211737 4.045276 0.000000 5.152506 5.634431 2.140840 4.355467 3.516817 2.729159 4.547481 1.104457 2.736046 4.900463 6.273573 5.887306 3.195394 4.273962 2.488239 3.667718 5.133973 5.347645 1.781781 0.000000 3.872344 5.135649 2.097904 3.773739 4.051335 3.377879 4.514490 1.091669 2.618272 4.169217 5.172201 5.067131 3.818287 5.053047 3.675878 4.161675 5.066473 5.361351 1.757834 1.782847 0.000000 6.285168 6.969009 2.143305 4.996439 4.217274 2.726314 5.030075 2.729658 1.104976 6.019379 7.839006 7.865622 4.571355 4.810426 2.615116 2.878537 5.069525 6.067065 3.748840 2.594964 3.035335 0.000000 5.823871 6.494430 2.101346 4.265074 4.005969 2.655682 4.320645 3.357027 1.092541 5.471738 7.556332 7.911450 4.674952 4.622701 3.144094 2.285070 4.042074 5.405823 4.187346 3.744420 3.607367 1.780736 0.000000 5.169552 6.441373 2.098513 4.421376 4.604909 3.365297 4.938435 2.630736 1.092329 5.325185 6.840359 7.100736 4.919488 5.457733 3.750718 3.536792 4.983699 5.997251 3.607507 3.066988 2.365461 1.779270 1.768917 0.000000 2.677489 3.156905 2.156896 1.016464 2.714756 2.787248 2.091774 2.754718 3.237126 2.047247 4.321812 4.871556 3.007011 3.736641 3.799016 3.155280 2.478860 2.952933 2.609019 3.798004 3.010549 4.192520 3.447477 3.440613 0.000000 2.389862 2.484188 6.373221 4.083512 5.994488 6.864037 5.131730 6.014358 7.572716 2.754687 1.090263 2.172282 5.559322 6.796639 7.647379 7.483007 5.893845 4.882227 5.175578 6.921350 5.942133 8.411031 7.987099 7.480437 4.594738 0.000000 2.359345 3.895546 6.605132 4.858674 6.866811 7.422918 6.147032 6.063398 7.602322 3.696111 1.092255 2.180425 6.408454 7.809361 8.167140 8.082271 6.870445 6.159156 5.392742 6.961549 5.678582 8.429698 8.120529 7.264469 5.026076 1.771341 0.000000 3.027558 4.053348 5.838296 4.911291 6.106461 6.590500 5.962537 4.828399 6.920106 3.897184 2.175279 1.092715 5.340584 7.021463 7.037411 7.497182 6.908142 6.060550 4.045116 5.434107 4.536257 7.479476 7.699175 6.683619 4.976781 3.083281 2.535841 0.000000 3.043772 2.716903 5.586268 4.143851 5.116355 5.966166 4.910019 4.785684 6.898342 3.013313 2.161476 1.091150 4.301104 5.884853 6.443706 6.855187 5.935599 4.755504 3.772353 5.405960 4.879391 7.473002 7.565343 6.927457 4.541404 2.503470 3.079378 1.776166 0.000000 3.782525 3.999331 7.108753 5.576854 6.847802 7.642513 6.503611 6.248436 8.322169 4.317390 2.160295 1.095131 6.064542 7.633203 8.143759 8.507612 7.470649 6.304788 5.324113 6.876649 6.117141 8.934491 9.003666 8.185910 5.925062 2.516914 2.524290 1.773352 1.769112 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:-1.9169,-.7317,-.9469;-1.7632,1.7026,.1688;2.3678,-.7911,-.067;.1553,.9145,-.8032;1.9164,1.521,.8513;2.9473,.4513,.4696;1.0346,1.9768,-.3192;1.6472,-1.5524,.9545;3.393,-1.6151,-.7026;-1.1455,.8401,-.4247;-3.535,-.539,-.101;-3.4832,-.8214,1.3971;1.2775,1.1797,1.671;2.4669,2.3885,1.232;3.5918,.2333,1.3419;3.5995,.8655,-.3068;1.6632,2.31,-1.1521;.4046,2.8141,-.02;.8139,-.9704,1.3492;2.3007,-1.8449,1.7954;1.2296,-2.457,.5083;4.1776,-1.937,.0057;3.8704,-1.0571,-1.5116;2.934,-2.5089,-1.1311;.6407,.0545,-1.0439;-3.8735,.4782,-.2992;-4.1993,-1.2329,-.6209;-3.1298,-1.8357,1.5979;-2.819,-.1121,1.8933;-4.482,-.7127,1.833; 1.2308910 0.4332515 0.3782993 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= 2.12D-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= 392 391 391 391 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.827853921177 -898.827853921 1 8.960102871466e+02 -3.844310644374e+03 1.183427355779e+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 5.4280 228.41 0.0028 0.000 51 54 0.31446 51 58 -0.10105 52 53 0.14065 52 54 0.53543 52 56 -0.10530 52 58 -0.12695 -898.628377140 2 Singlet-A 5.4841 226.08 0.0219 0.000 51 53 -0.23063 52 53 0.64058 52 54 -0.14158 3 Singlet-A 5.7833 214.38 0.0232 0.000 51 53 0.60956 52 53 0.20892 52 56 0.11004 52 57 0.17376 4 Singlet-A 5.8585 211.63 0.0110 0.000 50 54 -0.10468 51 53 -0.13691 51 54 -0.29238 52 54 0.24793 52 55 0.46871 52 56 0.23615 5 Singlet-A 5.9171 209.53 0.0588 0.000 50 54 -0.11251 51 54 0.41256 51 55 0.11168 51 56 0.15710 51 58 -0.11328 52 54 -0.19781 52 55 0.20839 52 56 0.21298 52 57 0.20382 52 58 -0.24508 6 Singlet-A 5.9504 208.36 0.0049 0.000 49 56 -0.13919 49 57 -0.10906 49 58 0.12023 50 53 0.11822 50 55 0.22045 50 56 0.33909 50 57 0.26769 50 58 -0.26265 51 56 -0.16680 52 55 -0.15717 7 Singlet-A 5.9772 207.43 0.0131 0.000 51 55 0.23617 51 57 0.10818 52 54 0.16706 52 55 -0.38870 52 56 0.44187 8 Singlet-A 6.1295 202.28 0.0369 0.000 51 53 -0.17320 51 55 -0.20784 51 56 0.12477 52 54 0.17353 52 56 -0.13327 52 57 0.56350 9 Singlet-A 6.1781 200.68 0.0133 0.000 50 54 0.22684 50 56 -0.13123 51 54 0.17252 51 55 -0.35915 51 56 -0.22009 52 56 0.36787 52 58 0.18325 10 Singlet-A 6.2336 198.90 0.0237 0.000 51 55 0.38331 51 56 -0.14866 51 57 -0.19298 51 59 -0.11493 52 55 0.15564 52 57 0.13147 52 58 0.43966 PT8466.300S 2024-09-11T07:49:17.000 -88.84371 -19.09724 -14.33294 -14.32487 -10.29006 -10.20883 -10.20781 -10.19924 -10.19746 -10.19581 -10.18106 -10.16049 -7.93050 -5.89413 -5.89039 -5.88478 -1.04945 -0.94227 -0.92520 -0.80304 -0.78697 -0.72382 -0.71945 -0.69433 -0.64533 -0.60650 -0.58470 -0.58207 -0.51007 -0.49400 -0.48374 -0.47273 -0.46523 -0.45256 -0.44031 -0.43415 -0.42945 -0.41041 -0.40252 -0.39701 -0.38812 -0.38302 -0.38166 -0.37227 -0.35771 -0.35292 -0.34892 -0.32845 -0.27038 -0.26087 -0.24258 -0.23356 -0.00603 0.00279 0.00890 0.01413 0.01758 0.02157 0.03037 0.03307 0.03920 0.04022 0.04489 0.05049 0.05536 0.05916 0.06657 0.07125 0.07475 0.08048 0.08380 0.08955 0.09291 0.09421 0.10120 0.10583 0.10706 0.11309 0.11959 0.12379 0.12602 0.13146 0.13697 0.13925 0.14471 0.15173 0.15387 0.16650 0.16862 0.17340 0.17907 0.18174 0.18598 0.19074 0.19388 0.19726 0.20245 0.20791 0.21180 0.21886 0.21930 0.22462 0.22534 0.23381 0.23540 0.24196 0.24607 0.25216 0.25673 0.26374 0.26641 0.26985 0.27943 0.28179 0.28813 0.29629 0.30044 0.30730 0.30919 0.31522 0.32512 0.32856 0.34280 0.34556 0.35081 0.35601 0.36659 0.36988 0.37409 0.38051 0.38847 0.40121 0.42274 0.42862 0.44510 0.44652 0.45823 0.47932 0.49500 0.50740 0.51119 0.52274 0.53365 0.54087 0.55158 0.55767 0.56283 0.56756 0.57610 0.59076 0.59673 0.60460 0.62022 0.63212 0.63299 0.65171 0.66096 0.66701 0.66908 0.67010 0.68454 0.68815 0.69565 0.70719 0.71027 0.71872 0.72120 0.72424 0.73128 0.73710 0.74301 0.75382 0.76238 0.77460 0.79226 0.79369 0.83252 0.84319 0.85099 0.85957 0.87246 0.88707 0.90010 0.90396 0.92648 0.93834 0.95534 0.97066 0.98766 1.00331 1.03716 1.03973 1.05258 1.08355 1.09236 1.09985 1.11202 1.12510 1.14771 1.16545 1.19331 1.20434 1.20569 1.23650 1.25097 1.28372 1.30834 1.33838 1.35214 1.37235 1.38905 1.39997 1.42181 1.44450 1.45601 1.46949 1.47857 1.48960 1.50990 1.52747 1.53949 1.54242 1.54686 1.55263 1.56893 1.57767 1.58393 1.59876 1.60502 1.60859 1.61687 1.62321 1.62501 1.64587 1.65299 1.65778 1.66950 1.68315 1.69215 1.70830 1.71188 1.73241 1.73507 1.75058 1.75716 1.76979 1.77516 1.78271 1.78629 1.79972 1.81074 1.83686 1.84737 1.85876 1.87197 1.89162 1.91825 1.95449 1.96190 1.99006 2.01123 2.02471 2.03217 2.03475 2.06004 2.06636 2.07557 2.09859 2.11752 2.12284 2.14870 2.16193 2.17060 2.17964 2.20124 2.26629 2.28005 2.29304 2.30058 2.30699 2.34785 2.39362 2.42005 2.44271 2.44895 2.45388 2.46705 2.47289 2.49431 2.49861 2.51201 2.52065 2.52429 2.55220 2.55882 2.58046 2.58348 2.59282 2.59846 2.60128 2.62296 2.62836 2.63671 2.64683 2.66930 2.66984 2.68287 2.69161 2.70765 2.71159 2.74406 2.75200 2.77446 2.80112 2.81709 2.82460 2.83354 2.84550 2.86205 2.87530 2.88969 2.90677 2.93236 2.96817 2.97710 3.00558 3.06005 3.08468 3.09854 3.13847 3.16127 3.19365 3.29108 3.34351 3.37216 3.42637 3.51920 3.54518 3.61018 3.64550 3.70892 3.75509 3.76557 3.76934 3.78707 3.80519 3.80601 3.81595 3.82748 3.83452 3.86306 3.94631 4.02983 4.10217 4.16277 4.22542 4.34617 4.81776 4.85241 4.85638 4.91844 5.09051 5.24891 5.75882 7.94457 17.35113 17.48683 17.50542 23.82273 23.85007 23.86233 23.90436 23.92104 23.93145 23.96041 23.96536 35.51032 35.59484 49.99828 189.11234 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 0.297044 -0.308861 -0.093558 0.025898 -0.184808 -0.335482 -0.321942 -0.424734 -0.303027 -0.338141 -0.305069 -0.575873 0.154973 0.150641 0.138169 0.139809 0.145580 0.190157 0.154040 0.130980 0.153645 0.123535 0.138611 0.140269 0.283811 0.204188 0.171079 0.143266 0.168806 0.136995 -0.00000 3.0157 -1.4115 0.6423 3.3910 -76.5251 -85.2138 -86.0188 5.8917 -1.5440 -0.8347 6.0607 -2.6279 -3.4329 5.8917 -1.5440 -0.8347 -15.9994 -0.2332 2.5313 15.3200 -10.3594 -4.1742 5.1927 2.2977 -3.2350 3.3673 -2897.6025 -900.3109 -481.0525 34.7502 -19.4213 18.7431 4.8909 -15.0148 2.6381 -659.8095 -585.3436 -229.9487 2.5732 1.9608 -4.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum prothiocarb CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8278539 RMSD=5.329e-09 PG=C01 [X(C8H18N2O1S1)] 0 -1.9322174879 0.6997204954 0.8936389035 0 -1.7008923669 -1.7336320655 -0.2108221877 0 2.3850926496 0.8115280753 0.1973666807 0 0.1644612879 -0.9207542476 0.8410682914 0 2.0020661594 -1.5069171669 -0.7358183134 0 3.0023977607 -0.4241527595 -0.3120677867 0 1.0767021461 -1.9724721055 0.3966265665 0 1.6994443419 1.5627308855 -0.8550811542 0 3.3719776907 1.6487410293 0.8749967332 0 -1.119801906 -0.8628959313 0.4071763245 0 -3.5101865912 0.4861140414 -0.0203731479 0 -3.3979153498 0.7676526829 -1.5152377954 0 1.394554674 -1.1744053342 -1.5825479752 0 2.5790163066 -2.3679268419 -1.0913194082 0 3.6807404092 -0.1990330333 -1.1563359386 0 3.6258943805 -0.8294485276 0.4920830719 0 1.6732454333 -2.2970768468 1.2561765961 0 0.4705060983 -2.817898272 0.0720616587 0 0.8910280387 0.9700089966 -1.2841017144 0 2.3846765914 1.8625253212 -1.6677337854 0 1.2520572613 2.4625097845 -0.4284859024 0 4.1820426538 1.9797396983 0.2003067222 0 3.8211887377 1.0975821851 1.7045017157 0 2.8841024437 2.5372181069 1.2821440935 0 0.6284665668 -0.0545156069 1.1009327255 0 -3.8441548823 -0.5350848335 0.1648086823 0 -4.2045603014 1.1721956652 0.4696860007 0 -3.0487820516 1.7860393342 -1.7023778953 0 -2.704403243 0.0660900053 -1.9815640054 0 -4.3756963191 0.6460918366 -1.9932328086 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=check guess=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:-1.9322,.6997,.8936;-1.7009,-1.7336,-.2108;2.3851,.8115,.1974;.1645,-.9208,.8411;2.0021,-1.5069,-.7358;3.0024,-.4242,-.3121;1.0767,-1.9725,.3966;1.6994,1.5627,-.8551;3.372,1.6487,.875;-1.1198,-.8629,.4072;-3.5102,.4861,-.0204;-3.3979,.7677,-1.5152;1.3946,-1.1744,-1.5825;2.579,-2.3679,-1.0913;3.6807,-.199,-1.1563;3.6259,-.8294,.4921;1.6732,-2.2971,1.2562;.4705,-2.8179,.0721;.891,.97,-1.2841;2.3847,1.8625,-1.6677;1.2521,2.4625,-.4285;4.182,1.9797,.2003;3.8212,1.0976,1.7045;2.8841,2.5372,1.2821;.6285,-.0545,1.1009;-3.8442,-.5351,.1648;-4.2046,1.1722,.4697;-3.0488,1.786,-1.7024;-2.7044,.0661,-1.9816;-4.3757,.6461,-1.9932; 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 CONF4 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 52 866.0740551530 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 -0.0289076259 0.000000 2.682266 0.000000 4.374524 4.831121 0.000000 2.650427 2.290587 2.889006 0.000000 4.796141 3.746855 2.528385 2.491375 0.000000 5.202619 4.883229 1.472242 3.103259 1.533821 0.000000 4.054779 2.853256 3.082572 1.461445 1.534754 2.570573 0.000000 4.122108 4.779474 1.463580 3.376506 3.086834 2.437264 3.801610 0.000000 5.388457 6.193017 1.460839 4.109941 3.798626 2.417147 4.313967 2.407890 0.000000 1.827138 1.215636 3.889987 1.356813 3.386334 4.207415 2.460874 3.927481 5.167520 0.000000 1.836037 2.870033 5.908267 4.027952 5.904995 6.582357 5.220927 5.384802 7.036872 2.777871 0.000000 2.820562 3.292083 6.031428 4.592758 5.911088 6.620576 5.584417 5.201061 7.233325 3.397671 1.525283 0.000000 4.550963 3.431641 2.844854 2.729722 1.093885 2.182237 2.157562 2.848522 4.233188 3.221495 5.408715 5.171449 0.000000 5.805321 4.415340 3.436168 3.414456 1.095714 2.136526 2.151120 4.034789 4.541895 4.265192 6.809616 6.762786 1.751784 0.000000 6.042802 5.675470 2.128955 4.107886 2.169180 1.106172 3.512520 2.668352 2.763316 5.092199 7.312268 7.153367 2.521835 2.433541 0.000000 5.778600 5.448512 2.078281 3.480179 2.145582 1.095295 2.795353 3.353891 2.520421 4.746574 7.274405 7.477565 3.066263 2.443365 1.765706 0.000000 4.702296 3.722145 3.360242 2.083989 2.168068 2.780986 1.095472 4.399569 4.312826 3.252505 6.020274 6.541405 3.065358 2.517177 3.775187 2.559416 0.000000 4.338400 2.443487 4.105372 2.069829 2.171870 3.505431 1.089753 4.643253 5.386475 2.542325 5.174066 5.508210 2.508519 2.449846 4.321229 3.753242 1.766342 0.000000 3.575797 3.896108 2.109999 2.935853 2.769510 2.710428 3.393747 1.090374 3.358198 3.203654 4.604547 4.299931 2.222863 3.745435 3.027454 3.724564 4.211737 4.045276 0.000000 5.152506 5.634431 2.140840 4.355467 3.516817 2.729159 4.547481 1.104457 2.736046 4.900463 6.273573 5.887306 3.195394 4.273962 2.488239 3.667718 5.133973 5.347645 1.781781 0.000000 3.872344 5.135649 2.097904 3.773739 4.051335 3.377879 4.514490 1.091669 2.618272 4.169217 5.172201 5.067131 3.818287 5.053047 3.675878 4.161675 5.066473 5.361351 1.757834 1.782847 0.000000 6.285168 6.969009 2.143305 4.996439 4.217274 2.726314 5.030075 2.729658 1.104976 6.019379 7.839006 7.865622 4.571355 4.810426 2.615116 2.878537 5.069525 6.067065 3.748840 2.594964 3.035335 0.000000 5.823871 6.494430 2.101346 4.265074 4.005969 2.655682 4.320645 3.357027 1.092541 5.471738 7.556332 7.911450 4.674952 4.622701 3.144094 2.285070 4.042074 5.405823 4.187346 3.744420 3.607367 1.780736 0.000000 5.169552 6.441373 2.098513 4.421376 4.604909 3.365297 4.938435 2.630736 1.092329 5.325185 6.840359 7.100736 4.919488 5.457733 3.750718 3.536792 4.983699 5.997251 3.607507 3.066988 2.365461 1.779270 1.768917 0.000000 2.677489 3.156905 2.156896 1.016464 2.714756 2.787248 2.091774 2.754718 3.237126 2.047247 4.321812 4.871556 3.007011 3.736641 3.799016 3.155280 2.478860 2.952933 2.609019 3.798004 3.010549 4.192520 3.447477 3.440613 0.000000 2.389862 2.484188 6.373221 4.083512 5.994488 6.864037 5.131730 6.014358 7.572716 2.754687 1.090263 2.172282 5.559322 6.796639 7.647379 7.483007 5.893845 4.882227 5.175578 6.921350 5.942133 8.411031 7.987099 7.480437 4.594738 0.000000 2.359345 3.895546 6.605132 4.858674 6.866811 7.422918 6.147032 6.063398 7.602322 3.696111 1.092255 2.180425 6.408454 7.809361 8.167140 8.082271 6.870445 6.159156 5.392742 6.961549 5.678582 8.429698 8.120529 7.264469 5.026076 1.771341 0.000000 3.027558 4.053348 5.838296 4.911291 6.106461 6.590500 5.962537 4.828399 6.920106 3.897184 2.175279 1.092715 5.340584 7.021463 7.037411 7.497182 6.908142 6.060550 4.045116 5.434107 4.536257 7.479476 7.699175 6.683619 4.976781 3.083281 2.535841 0.000000 3.043772 2.716903 5.586268 4.143851 5.116355 5.966166 4.910019 4.785684 6.898342 3.013313 2.161476 1.091150 4.301104 5.884853 6.443706 6.855187 5.935599 4.755504 3.772353 5.405960 4.879391 7.473002 7.565343 6.927457 4.541404 2.503470 3.079378 1.776166 0.000000 3.782525 3.999331 7.108753 5.576854 6.847802 7.642513 6.503611 6.248436 8.322169 4.317390 2.160295 1.095131 6.064542 7.633203 8.143759 8.507612 7.470649 6.304788 5.324113 6.876649 6.117141 8.934491 9.003666 8.185910 5.925062 2.516914 2.524290 1.773352 1.769112 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:-1.9169,-.7317,-.9469;-1.7632,1.7026,.1688;2.3678,-.7911,-.067;.1553,.9145,-.8032;1.9164,1.521,.8513;2.9473,.4513,.4696;1.0346,1.9768,-.3192;1.6472,-1.5524,.9545;3.393,-1.6151,-.7026;-1.1455,.8401,-.4247;-3.535,-.539,-.101;-3.4832,-.8214,1.3971;1.2775,1.1797,1.671;2.4669,2.3885,1.232;3.5918,.2333,1.3419;3.5995,.8655,-.3068;1.6632,2.31,-1.1521;.4046,2.8141,-.02;.8139,-.9704,1.3492;2.3007,-1.8449,1.7954;1.2296,-2.457,.5083;4.1776,-1.937,.0057;3.8704,-1.0571,-1.5116;2.934,-2.5089,-1.1311;.6407,.0545,-1.0439;-3.8735,.4782,-.2992;-4.1993,-1.2329,-.6209;-3.1298,-1.8357,1.5979;-2.819,-.1121,1.8933;-4.482,-.7127,1.833; 1.2308910 0.4332515 0.3782993 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= 1.38D-05 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= 709 709 709 709 709 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.832421372337 -898.865889003659 -0.033467631322 -898.865756983825 0.000132019834 -898.866116422320 -0.000359438495 -898.866120443890 -0.000004021569 -898.866124022249 -0.000003578359 -898.866124481845 -0.000000459596 -898.866124500584 -0.000000018739 -898.866124501770 -0.000000001186 -898.866124501919 -0.000000000148 -898.866124502 10 8.958775262896e+02 -3.844390660882e+03 1.183601862563e+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. PT6767.700S 2024-09-11T08:03:29.000 -88.84323 -19.09598 -14.33169 -14.32440 -10.28692 -10.20691 -10.20599 -10.19744 -10.19556 -10.19387 -10.17929 -10.15921 -7.92896 -5.89223 -5.88889 -5.88399 -1.04514 -0.94026 -0.92282 -0.80085 -0.78536 -0.72199 -0.71815 -0.69273 -0.64390 -0.60526 -0.58358 -0.58014 -0.50874 -0.49282 -0.48266 -0.47154 -0.46404 -0.45156 -0.43934 -0.43304 -0.42854 -0.40955 -0.40171 -0.39584 -0.38702 -0.38234 -0.38072 -0.37114 -0.35678 -0.35213 -0.34798 -0.32750 -0.26996 -0.26004 -0.24258 -0.23351 -0.00699 0.00059 0.00793 0.01242 0.01583 0.02008 0.02872 0.03163 0.03773 0.03870 0.04329 0.04861 0.05416 0.05714 0.06489 0.06824 0.07243 0.07821 0.08183 0.08721 0.09093 0.09262 0.09696 0.10345 0.10413 0.11064 0.11610 0.12093 0.12372 0.12902 0.13357 0.13644 0.14187 0.14765 0.14984 0.16048 0.16461 0.16835 0.17537 0.17718 0.17986 0.18442 0.18726 0.19110 0.19244 0.20165 0.20458 0.20935 0.21340 0.21495 0.21751 0.22083 0.22692 0.23027 0.23558 0.24309 0.24479 0.25154 0.25650 0.25988 0.26770 0.27252 0.27311 0.27830 0.28242 0.28559 0.29412 0.29543 0.30281 0.30846 0.31396 0.31564 0.32380 0.32750 0.32876 0.33233 0.33456 0.33913 0.34541 0.34883 0.35247 0.36033 0.36523 0.37106 0.37877 0.38439 0.40277 0.40480 0.40863 0.41304 0.42020 0.42393 0.43806 0.44460 0.45567 0.46014 0.46244 0.47369 0.48303 0.48412 0.48937 0.49216 0.50579 0.51272 0.51842 0.52440 0.52798 0.53088 0.53456 0.54673 0.55690 0.56372 0.57043 0.57509 0.58590 0.59149 0.59475 0.60078 0.60265 0.60503 0.61329 0.61531 0.62050 0.62774 0.63213 0.63808 0.64364 0.65651 0.66050 0.66397 0.66781 0.67947 0.68419 0.68683 0.69360 0.69452 0.70104 0.70590 0.71592 0.72196 0.72330 0.73208 0.73819 0.74953 0.76171 0.76349 0.77015 0.78330 0.79194 0.79883 0.80837 0.80896 0.82075 0.82466 0.83777 0.85169 0.86286 0.86932 0.87543 0.88012 0.89063 0.90369 0.91065 0.91500 0.92818 0.94202 0.94730 0.96011 0.96401 0.97051 0.97382 0.98529 1.00131 1.01307 1.01925 1.03658 1.04491 1.05256 1.05554 1.06235 1.07208 1.07830 1.08142 1.09105 1.09588 1.10016 1.11159 1.12093 1.12717 1.13426 1.14236 1.14562 1.14725 1.15528 1.16080 1.16681 1.17545 1.18036 1.18457 1.19067 1.20144 1.20965 1.21652 1.22126 1.22342 1.23363 1.23757 1.24981 1.25273 1.26007 1.26671 1.26974 1.28191 1.29035 1.29817 1.30224 1.31914 1.32702 1.33452 1.34313 1.34596 1.34934 1.35833 1.36383 1.36948 1.38484 1.39763 1.40599 1.41347 1.42081 1.42887 1.43949 1.44041 1.44618 1.44967 1.45232 1.46395 1.47571 1.47713 1.48368 1.49858 1.50182 1.51078 1.51464 1.52295 1.54047 1.54789 1.56203 1.56766 1.58103 1.59233 1.60139 1.61849 1.63786 1.64902 1.65872 1.68586 1.69540 1.70471 1.71159 1.72922 1.74252 1.74707 1.77278 1.78616 1.82117 1.83372 1.84547 1.85135 1.87683 1.88451 1.88677 1.89262 1.90802 1.92563 1.93434 1.95232 1.95728 1.96228 1.97919 2.00160 2.01475 2.02012 2.02821 2.04944 2.05354 2.05798 2.07607 2.07754 2.09922 2.12320 2.13652 2.14115 2.14664 2.16657 2.18088 2.19616 2.20613 2.22443 2.22964 2.24595 2.26801 2.27517 2.29880 2.31528 2.31621 2.34890 2.35643 2.39937 2.44213 2.45223 2.48177 2.49297 2.51375 2.52238 2.58925 2.60014 2.61260 2.65511 2.66932 2.68338 2.68810 2.70244 2.71853 2.78206 2.79617 2.79882 2.80686 2.84204 2.84723 2.87670 2.89284 2.90601 2.90778 2.91678 2.91838 2.93425 2.95004 2.95912 2.96306 2.97168 2.98238 2.99194 3.00292 3.01895 3.02090 3.03513 3.05159 3.05867 3.07250 3.08750 3.09442 3.11348 3.11707 3.12878 3.13655 3.15322 3.16423 3.17448 3.19670 3.20047 3.21739 3.22734 3.23663 3.24469 3.25617 3.26413 3.27237 3.28332 3.28808 3.31153 3.31340 3.31717 3.33512 3.34639 3.36190 3.37556 3.39298 3.39876 3.41252 3.42392 3.44607 3.45854 3.47700 3.49806 3.53589 3.56678 3.58159 3.59434 3.60973 3.61454 3.61637 3.65562 3.67425 3.68058 3.69712 3.72548 3.75343 3.76799 3.79006 3.79538 3.80069 3.84407 3.87004 3.87112 3.88189 3.90197 3.91613 3.94179 3.94322 3.95748 3.97743 3.98451 4.01037 4.02614 4.04150 4.07874 4.09222 4.09704 4.12878 4.14818 4.15724 4.19430 4.21877 4.23991 4.25712 4.27833 4.28047 4.29921 4.30349 4.30689 4.32085 4.32278 4.32869 4.34747 4.36095 4.36786 4.37497 4.39162 4.40522 4.42236 4.43452 4.45485 4.47541 4.48296 4.49585 4.52078 4.52485 4.54035 4.55421 4.55723 4.57204 4.58002 4.59324 4.60856 4.62842 4.63482 4.63820 4.65113 4.66347 4.66831 4.67466 4.69091 4.70364 4.70798 4.73143 4.75929 4.79882 4.81344 4.82466 4.86524 4.87998 4.92070 4.93565 4.96046 4.96402 4.98121 5.01646 5.02244 5.07027 5.09777 5.11416 5.13959 5.16133 5.26192 5.28563 5.33949 5.38367 5.40384 5.50491 5.51338 5.54760 5.58698 5.61145 5.62239 5.64375 5.72590 5.75617 5.76310 5.76597 5.78074 5.78452 5.80933 5.81376 5.82756 5.84727 5.85597 5.87005 5.90926 5.94233 5.97847 6.25999 6.33080 6.65625 6.83252 7.15191 7.15839 7.20029 7.21664 7.23109 7.25661 7.28968 7.30511 7.31713 7.35379 7.37124 7.38849 7.39908 7.42579 7.46741 7.51786 7.54627 7.63899 7.67742 7.74460 7.75999 7.79674 7.82259 7.85745 7.94594 7.97614 7.98071 8.02883 8.04351 8.04514 8.06718 8.08570 8.12104 8.15976 8.17089 8.19669 8.24211 8.36865 8.43899 8.46016 8.57290 10.42377 10.61996 10.63499 10.65940 10.74854 10.82702 11.15014 11.27568 11.31528 11.35510 14.42006 14.47115 14.69755 14.83249 15.07246 17.51171 17.93659 17.96545 24.17070 24.26531 24.34468 24.36032 24.43598 24.44225 24.50928 25.10587 35.98850 36.12320 50.45450 189.43066 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 -0.307214 -0.693452 -0.515164 -0.563156 -0.083702 -0.166343 0.020032 -0.371436 -0.115853 0.644282 -0.320189 -0.350590 0.146447 0.132634 0.126561 0.150001 0.148044 0.164876 0.171204 0.134420 0.165873 0.122386 0.136520 0.140239 0.258385 0.202389 0.151435 0.154707 0.172650 0.144014 -0.00000 2.9211 -1.3964 0.5871 3.2905 -76.5606 -85.0285 -85.6901 5.7858 -1.5070 -0.8000 5.8658 -2.6021 -3.2637 5.7858 -1.5070 -0.8000 -16.7824 0.0779 1.9569 14.5009 -9.9311 -4.2347 4.7497 2.4312 -3.2747 3.2034 -2898.2395 -900.2578 -479.9325 33.5544 -18.5558 17.7867 4.6542 -14.2253 2.7673 -659.2383 -584.5956 -229.4818 2.7182 1.9792 -4.5700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-11T00:00:00.000 0 Single Point prothiocarb CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8661245 RMSD=7.235e-09 Dipole=1.1511687,0.5634102,-0.1825232 Quadrupole=4.3577996,-2.0416775,-2.3161221,-4.1922713,1.4219959,-0.7610107 PG=C01 [X(C8H18N2O1S1)] 0 -1.9322174879 0.6997204954 0.8936389035 0 -1.7008923669 -1.7336320655 -0.2108221877 0 2.3850926496 0.8115280753 0.1973666807 0 0.1644612879 -0.9207542476 0.8410682914 0 2.0020661594 -1.5069171669 -0.7358183134 0 3.0023977607 -0.4241527595 -0.3120677867 0 1.0767021461 -1.9724721055 0.3966265665 0 1.6994443419 1.5627308855 -0.8550811542 0 3.3719776907 1.6487410293 0.8749967332 0 -1.119801906 -0.8628959313 0.4071763245 0 -3.5101865912 0.4861140414 -0.0203731479 0 -3.3979153498 0.7676526829 -1.5152377954 0 1.394554674 -1.1744053342 -1.5825479752 0 2.5790163066 -2.3679268419 -1.0913194082 0 3.6807404092 -0.1990330333 -1.1563359386 0 3.6258943805 -0.8294485276 0.4920830719 0 1.6732454333 -2.2970768468 1.2561765961 0 0.4705060983 -2.817898272 0.0720616587 0 0.8910280387 0.9700089966 -1.2841017144 0 2.3846765914 1.8625253212 -1.6677337854 0 1.2520572613 2.4625097845 -0.4284859024 0 4.1820426538 1.9797396983 0.2003067222 0 3.8211887377 1.0975821851 1.7045017157 0 2.8841024437 2.5372181069 1.2821440935 0 0.6284665668 -0.0545156069 1.1009327255 0 -3.8441548823 -0.5350848335 0.1648086823 0 -4.2045603014 1.1721956652 0.4696860007 0 -3.0487820516 1.7860393342 -1.7023778953 0 -2.704403243 0.0660900053 -1.9815640054 0 -4.3756963191 0.6460918366 -1.9932328086