Gaussian 16 GINC-CIBELES02 ALCAMI Optimization tri-allate CONF5 octanol EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 79 79 480 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C10H16Cl3NOS)] C1[X(C10H16Cl3NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 288.5370999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4305,-1.7131,.3778;-4.2874,-1.067,-.6939;-3.8946,1.7353,-.1788;.3276,1.1572,-.236;1.3898,-.2289,1.7433;2.7673,.0803,-.0294;3.0038,.613,-1.3768;3.8868,-.6389,.6097;3.2553,-.5028,-2.3814;4.1066,1.6624,-1.3817;3.5878,-2.1116,.8606;4.4211,.0742,1.8454;1.6111,.2124,.6333;-1.0701,.9222,.8935;-2.0217,-.0973,.3728;-3.2424,.1498,-.1029;2.0945,1.1177,-1.7019;4.6865,-.6112,-.1303;4.184,-1.0419,-2.1876;2.4345,-1.2205,-2.3839;3.3309,-.0802,-3.384;4.192,2.0961,-2.3786;5.0822,1.246,-1.126;3.8849,2.4721,-.6858;2.8723,-2.2678,1.6652;3.2041,-2.5953,-.0386;4.5115,-2.6222,1.1375;4.6421,1.1206,1.631;5.3523,-.4001,2.1591;3.732,.0353,2.6868;-1.5495,1.8905,1.0168;-.6852,.6233,1.8689; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485844/Gau-804478.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485844/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 tri-allate CONF5 octanol 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 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 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 -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 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7206 1.7094 1.7161 1.8154 1.8123 1.2148 1.468 1.4761 1.3392 1.5223 1.5224 1.0896 1.5235 1.5234 1.0899 1.0912 1.0903 1.0906 1.0905 1.0912 1.0904 1.088 1.0908 1.0911 1.0908 1.0911 1.0883 1.4887 1.0875 1.0904 1.3332 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 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 A53 A54 A55 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 100.3312 116.873 123.8822 119.2448 111.4917 111.7025 107.9093 112.547 106.2883 106.5136 113.1668 112.8994 104.4817 112.8129 106.2811 106.3522 112.6759 111.0762 109.5187 108.4139 107.1986 107.7673 109.5015 112.5752 111.2534 107.2159 107.7011 108.3984 112.9321 111.2228 109.1506 108.3354 107.5645 107.4262 111.142 109.2097 112.8498 107.495 108.3347 107.6116 119.8543 115.1329 125.0039 111.3356 107.1684 108.7141 111.5694 110.535 107.3547 114.9891 119.3219 125.6755 114.2087 123.4492 122.3414 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 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 D61 D62 D63 D64 D65 D66 D67 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 3 -7.311 173.7193 -102.4617 135.2785 19.5389 64.1231 -62.7641 -179.516 -115.8857 117.2271 0.4752 -115.703 114.6122 -0.5229 64.3054 -65.3794 179.4855 -1.7069 179.3839 178.2841 -0.625 -66.2038 55.6604 174.5801 60.2221 -177.9137 -58.994 176.4504 -61.6854 57.2343 -175.0245 65.8137 -56.088 58.663 -60.4988 177.5995 -57.4303 -176.5921 61.5062 -71.9844 50.0697 168.4253 57.7443 179.7984 -61.846 173.9147 -64.0312 54.3244 -51.1306 -169.5591 70.8036 179.0043 60.5757 -59.0616 62.8763 -55.5522 -175.1896 69.5395 -109.1006 -170.7794 10.5804 -51.4003 129.9596 1.1491 -178.5298 179.7354 0.0565 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|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 496 A 480 A 769 496 1683.9917420669 32 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= 480 RedAO= T EigKep= 4.56D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 Berny optimization. local minimum Step number 17 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00335 0.00407 0.00467 0.00472 0.00481 0.00603 0.00967 0.01375 0.01501 0.01807 0.02545 0.02997 0.03111 0.04111 0.04380 0.04881 0.05219 0.05462 0.05492 0.05530 0.05543 0.05753 0.05780 0.05786 0.05805 0.05879 0.06080 0.06562 0.06870 0.06989 0.11665 0.13855 0.15024 0.15459 0.15881 0.15999 0.16001 0.16002 0.16009 0.16010 0.16046 0.16055 0.16059 0.16101 0.16531 0.17659 0.18659 0.19473 0.21333 0.22816 0.23787 0.24862 0.25030 0.25136 0.25496 0.26081 0.27330 0.29152 0.29971 0.30089 0.30280 0.30450 0.31896 0.33307 0.33983 0.34346 0.34644 0.34685 0.34687 0.34697 0.34714 0.34723 0.34734 0.34752 0.34763 0.34774 0.34787 0.34860 0.34949 0.35146 0.35287 0.35292 0.36142 0.37921 0.42729 0.54944 0.58766 0.72833 0.97690 -6.22431556e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A53 A54 A55 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 D61 D62 D63 D64 D65 D66 D67 3.31232 3.28226 3.30053 3.50444 3.48025 2.31293 2.80500 2.82483 2.54324 2.89296 2.89310 2.05873 2.89252 2.89242 2.05839 2.06561 2.06508 2.06615 2.06618 2.06582 2.06522 2.06054 2.06549 2.06741 2.06553 2.06734 2.06046 2.82570 2.05492 2.06098 2.53258 1.73230 2.04744 2.15966 2.07603 1.94340 1.94276 1.86533 1.97131 1.86411 1.87042 1.95630 1.95818 1.82191 1.97612 1.87010 1.86990 1.95606 1.93292 1.90800 1.89574 1.87917 1.89007 1.90931 1.95433 1.93361 1.87966 1.88987 1.89521 1.94964 1.93203 1.90638 1.89594 1.89069 1.88769 1.93276 1.90582 1.94973 1.88746 1.89674 1.88983 2.08304 2.01604 2.18397 1.95539 1.86946 1.86551 1.94386 1.92983 1.89656 2.00451 2.09184 2.18643 1.98291 2.17549 2.12474 -0.14153 3.01669 -1.83397 2.31270 0.28252 1.09634 -1.12023 3.12604 -2.05668 2.00993 -0.02699 -2.02355 2.01349 -0.00536 1.12891 -1.11724 -3.13609 -0.01498 -3.13886 3.11500 -0.00887 -1.14812 0.97190 3.05306 1.05279 -3.11037 -1.02921 3.10463 -1.05854 1.02262 -3.05506 1.14572 -0.97291 1.02687 -1.05553 3.10902 -1.02125 -3.10365 1.06090 -1.20333 0.91191 2.98858 1.03336 -3.13459 -1.05793 3.09114 -1.07681 0.99985 -0.91337 -2.98984 1.20346 3.13411 1.05764 -1.03225 1.07621 -1.00026 -3.09015 1.39607 -1.71470 -2.79352 0.37889 -0.68292 2.48949 0.02893 -3.10266 3.13828 0.00669 0.00001 -0.00002 -0.00000 0.00002 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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0.00004 0.00008 0.00026 0.00024 0.00027 -0.00005 -0.00001 -0.00026 -0.00021 -0.00010 -0.00006 -0.00008 -0.00007 -0.00003 -0.00005 -0.00004 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 0.00032 0.00032 0.00032 0.00034 0.00035 0.00035 0.00030 0.00031 0.00031 0.00006 0.00009 0.00009 0.00006 0.00009 0.00009 0.00007 0.00010 0.00009 -0.00022 -0.00021 -0.00029 -0.00028 -0.00023 -0.00022 0.00002 -0.00004 0.00000 -0.00006 -0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00000 0.00003 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00004 0.00004 -0.00002 0.00003 -0.00000 0.00000 -0.00003 -0.00000 0.00001 -0.00003 0.00005 -0.00004 0.00002 0.00000 0.00003 0.00002 -0.00003 0.00004 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00007 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00018 -0.00015 0.00024 0.00025 0.00030 -0.00020 -0.00019 -0.00024 -0.00036 -0.00035 -0.00039 0.00006 0.00004 0.00006 0.00021 0.00018 0.00021 -0.00002 0.00001 -0.00017 -0.00015 -0.00013 -0.00009 -0.00011 -0.00016 -0.00012 -0.00015 -0.00011 -0.00007 -0.00009 -0.00010 -0.00010 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 0.00035 0.00035 0.00036 0.00036 0.00036 0.00037 0.00036 0.00036 0.00037 0.00013 0.00016 0.00015 0.00015 0.00018 0.00017 0.00013 0.00016 0.00015 -0.00020 -0.00022 -0.00025 -0.00028 -0.00026 -0.00028 -0.00007 0.00001 -0.00005 0.00003 3.31235 3.28221 3.30050 3.50452 3.48027 2.31292 2.80501 2.82484 2.54321 2.89294 2.89307 2.05874 2.89249 2.89241 2.05840 2.06561 2.06508 2.06616 2.06619 2.06583 2.06522 2.06055 2.06550 2.06742 2.06553 2.06735 2.06046 2.82568 2.05492 2.06098 2.53262 1.73234 2.04741 2.15969 2.07603 1.94340 1.94272 1.86532 1.97131 1.86408 1.87047 1.95626 1.95820 1.82191 1.97615 1.87012 1.86987 1.95610 1.93294 1.90798 1.89574 1.87914 1.89006 1.90933 1.95434 1.93362 1.87965 1.88985 1.89520 1.94965 1.93203 1.90642 1.89593 1.89066 1.88768 1.93276 1.90582 1.94978 1.88743 1.89673 1.88981 2.08304 2.01603 2.18398 1.95542 1.86940 1.86553 1.94388 1.92985 1.89654 2.00449 2.09183 2.18646 1.98295 2.17547 2.12472 -0.14170 3.01654 -1.83372 2.31296 0.28281 1.09614 -1.12042 3.12580 -2.05704 2.00959 -0.02738 -2.02349 2.01353 -0.00530 1.12911 -1.11705 -3.13588 -0.01500 -3.13885 3.11483 -0.00902 -1.14825 0.97181 3.05295 1.05263 -3.11050 -1.02936 3.10451 -1.05861 1.02253 -3.05516 1.14562 -0.97300 1.02679 -1.05562 3.10894 -1.02134 -3.10374 1.06082 -1.20298 0.91226 2.98893 1.03372 -3.13423 -1.05756 3.09149 -1.07645 1.00022 -0.91324 -2.98968 1.20361 3.13426 1.05782 -1.03208 1.07634 -1.00011 -3.09000 1.39588 -1.71492 -2.79378 0.37861 -0.68318 2.48921 0.02886 -3.10265 3.13823 0.00672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.000901 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.079063e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7528 1.7369 1.7466 1.8545 1.8417 1.224 1.4843 1.4948 1.3458 1.5309 1.531 1.0894 1.5307 1.5306 1.0893 1.0931 1.0928 1.0934 1.0934 1.0932 1.0929 1.0904 1.093 1.094 1.093 1.094 1.0903 1.4953 1.0874 1.0906 1.3402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 99.2532 117.3095 123.7393 118.948 111.3485 111.3117 106.8754 112.9475 106.8055 107.167 112.0877 112.1955 104.3878 113.2232 107.149 107.1372 112.0738 110.7482 109.3205 108.6178 107.6682 108.2932 109.3951 111.9751 110.7874 107.6966 108.2815 108.5876 111.7063 110.6972 109.2277 108.6292 108.3286 108.1566 110.7391 109.1952 111.7112 108.1433 108.6753 108.2791 119.3496 115.5107 125.1321 112.0356 107.1124 106.8858 111.3752 110.5712 108.665 114.8499 119.8538 125.2731 113.6126 124.6466 121.7386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 -8.1088 172.8436 -105.0785 132.5082 16.187 62.8159 -64.1844 179.1088 -117.8392 115.1605 -1.5462 -115.9409 115.3645 -0.3071 64.6816 -64.0131 -179.6846 -0.8584 -179.8433 178.4765 -0.5084 -65.7823 55.6858 174.9275 60.3207 -178.2112 -58.9695 177.882 -60.6499 58.5918 -175.0422 65.6451 -55.7436 58.8352 -60.4775 178.1337 -58.5136 -177.8263 60.785 -68.9456 52.2487 171.2327 59.207 -179.5988 -60.6147 177.1092 -61.6966 57.2875 -52.3323 -171.3051 68.9532 179.5711 60.5983 -59.1434 61.662 -57.3108 -177.0525 79.989 -98.2451 -160.0572 21.7086 -39.1283 142.6375 1.6576 -177.7692 179.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0385661564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4305,-1.7131,.3778;-4.2874,-1.067,-.6939;-3.8946,1.7353,-.1788;.3276,1.1572,-.236;1.3898,-.2289,1.7433;2.7673,.0803,-.0294;3.0038,.613,-1.3768;3.8868,-.6389,.6097;3.2553,-.5028,-2.3814;4.1066,1.6624,-1.3817;3.5878,-2.1116,.8606;4.4211,.0742,1.8454;1.6111,.2124,.6333;-1.0701,.9222,.8935;-2.0217,-.0973,.3728;-3.2424,.1498,-.1029;2.0945,1.1177,-1.7019;4.6865,-.6112,-.1303;4.184,-1.0419,-2.1876;2.4345,-1.2205,-2.3839;3.3309,-.0802,-3.384;4.192,2.0961,-2.3786;5.0822,1.246,-1.126;3.8849,2.4721,-.6858;2.8723,-2.2678,1.6653;3.2041,-2.5954,-.0386;4.5115,-2.6222,1.1375;4.6421,1.1206,1.631;5.3523,-.4001,2.1591;3.732,.0353,2.6868;-1.5495,1.8905,1.0167;-.6852,.6233,1.8689; 0.000000 3.118996 0.000000 4.274720 2.876275 0.000000 3.421429 5.143523 4.262001 0.000000 3.467159 6.234833 5.956272 2.639482 0.000000 4.582948 7.178249 6.866018 2.674760 2.266215 0.000000 5.305791 7.513331 7.090968 2.959597 3.612263 1.467982 0.000000 5.429666 8.288609 8.173662 4.075383 2.772782 1.476140 2.508574 0.000000 5.570830 7.749721 7.809024 3.991180 4.535232 2.471839 1.522344 3.060098 0.000000 6.719279 8.853381 8.091397 3.980990 4.552314 2.474944 1.522360 3.051203 2.532273 0.000000 5.057203 8.094895 8.477359 4.745119 3.025737 2.503935 3.573518 1.523542 3.634475 4.420394 0.000000 6.291999 9.142706 8.718214 4.718181 3.048157 2.499992 3.561080 1.523442 4.422441 3.610422 2.538087 0.000000 3.608817 6.179862 5.769857 1.815379 1.214781 1.339241 2.478014 2.429847 3.507636 3.520019 3.059388 3.063402 0.000000 2.709339 4.102220 3.128706 1.812311 2.845721 4.035601 4.673943 5.204641 5.609286 5.702808 5.558870 5.637223 2.785700 0.000000 1.720563 2.685455 2.677767 2.731990 3.678850 4.809158 5.368488 5.938025 5.966267 6.612913 5.980157 6.611195 3.655253 1.488666 0.000000 2.642799 1.709382 1.716134 3.711857 5.000896 6.010568 6.391549 7.208024 6.916443 7.611243 7.259078 7.907650 4.909399 2.511657 1.333191 0.000000 4.976306 6.820412 6.210493 2.296125 3.765495 2.079865 1.089569 3.411912 2.105973 2.108956 4.384544 4.368602 2.550765 4.097376 4.766908 5.654745 0.000000 6.236114 9.003108 8.896213 4.705058 3.811125 2.042412 2.425616 1.089875 2.669734 2.659215 2.107138 2.107991 3.274043 6.044592 6.746600 7.965339 3.489536 0.000000 6.209192 8.602131 8.775625 4.849380 4.890895 2.815001 2.188396 2.841812 1.091199 2.822935 3.285014 4.191333 4.018822 6.399700 6.779276 7.804969 3.043968 2.161145 0.000000 4.775727 6.932807 7.325066 3.834845 4.371336 2.710447 2.167975 3.377766 1.090321 3.480190 3.556823 4.848704 3.440186 5.254949 5.358971 6.269598 2.459267 3.243651 1.769507 0.000000 6.283933 8.139337 8.110260 4.523344 5.484448 3.405377 2.148606 4.070742 1.090640 2.765459 4.712662 5.344059 4.379756 6.218512 6.539390 7.350267 2.406893 3.564551 1.756133 1.761827 0.000000 7.329375 9.205657 8.388186 4.517258 5.499832 3.407622 2.148322 4.062426 2.762571 1.090533 5.344348 4.688560 4.391067 6.306653 7.140803 8.014816 2.411377 3.553698 3.143837 3.753516 2.547282 0.000000 7.309763 9.660590 9.039866 4.837963 4.903279 2.814266 2.187143 2.827432 2.823522 1.091153 4.177685 3.261760 4.026465 6.483335 7.383519 8.458585 3.045401 2.144103 2.677424 3.831016 3.150363 1.756205 0.000000 6.848302 8.905692 7.830660 3.819019 4.406932 2.720335 2.170238 3.369897 3.481559 1.090374 4.846565 3.527605 3.466475 5.426550 6.527600 7.518681 2.464143 3.233807 3.833138 4.315349 3.755153 1.761042 1.769339 0.000000 4.525406 7.633448 8.075688 4.671262 2.522142 2.897681 4.191657 2.190163 4.431412 5.123852 1.088042 2.813602 2.967625 5.129751 5.507559 6.808888 4.837758 3.042951 4.250653 4.205257 5.521857 6.094106 5.002154 5.386926 0.000000 4.736098 7.673813 8.316557 4.732269 3.473757 2.711087 3.481970 2.171259 3.141674 4.554894 1.090847 3.486755 3.297325 5.613398 5.806730 7.006902 4.217119 2.478483 2.826969 2.825378 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5.487899 4.222109 4.163608 2.662150 3.824556 3.173381 1.766618 1.758813 0.000000 3.661716 4.378323 2.636844 2.372889 3.695800 4.796452 5.300280 6.009719 6.353025 6.147805 6.514057 6.295501 3.598926 1.087480 2.142205 2.673898 4.611578 6.816235 7.193033 6.092201 6.860612 6.673466 6.998991 5.724406 6.104458 6.620633 7.557410 6.269418 7.361130 5.841661 0.000000 2.870090 4.733000 3.966116 2.396168 2.246678 3.977253 4.913581 4.907358 5.904318 5.882833 5.172529 5.135807 2.639797 1.090429 2.131664 3.263678 4.552130 5.863086 6.552695 5.587386 6.649606 6.633107 6.528442 5.552502 4.588668 5.396736 6.170398 5.355768 6.130502 4.530619 1.754729 0.000000 C10H16Cl3NOS 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 0 0 288.5370999999999 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5.366010 4.441542 5.173440 1.773429 0.000000 6.196342 9.240819 9.515227 5.845920 3.966021 3.439668 4.419601 2.154705 4.350166 5.070257 1.094027 2.800371 4.087279 6.615654 7.092996 8.353568 5.309373 2.425238 3.759319 4.345553 5.383257 5.983004 4.608600 5.513333 1.770905 1.771106 0.000000 6.979546 9.575238 8.665369 4.741686 3.509582 2.719106 3.489428 2.173087 4.561923 3.137583 3.500814 1.093029 3.313563 5.790545 6.951088 8.148525 4.223308 2.475816 4.403973 5.154087 5.343266 4.184955 2.801568 2.825796 3.827557 4.326925 3.792837 0.000000 7.269648 10.185103 9.719922 5.825069 3.964250 3.440518 4.416611 2.154213 5.046510 4.357091 2.799716 1.093989 4.084201 6.687355 7.644852 8.930254 5.315862 2.424645 4.575731 5.485040 5.961991 5.386449 3.754884 4.371545 3.169300 3.792066 2.599113 1.770940 0.000000 5.980871 8.839823 8.256768 4.614718 2.474649 2.859728 4.169615 2.183195 5.120919 4.409792 2.825259 1.090350 2.908303 5.163053 6.204457 7.502647 4.789409 3.049644 5.005857 5.370247 6.090882 5.502792 4.231477 4.167120 2.658200 3.826921 3.169147 1.773923 1.770290 0.000000 3.672975 4.420691 2.680250 2.398493 3.677570 4.829196 5.359736 6.040089 6.442191 6.181915 6.511816 6.285764 3.612707 1.087416 2.145612 2.696102 4.670876 6.856206 7.263138 6.190524 6.962754 6.723511 7.019400 5.723460 6.025839 6.651650 7.542170 6.273524 7.344426 5.771640 0.000000 2.809181 4.818175 4.077212 2.397505 2.197744 3.953919 4.910097 4.883366 5.909700 5.873418 5.107884 5.097124 2.608741 1.090623 2.138083 3.324314 4.539340 5.841473 6.541835 5.590836 6.663802 6.633317 6.504890 5.526484 4.460732 5.356607 6.088235 5.339892 6.078899 4.448606 1.769471 0.000000 C10H16Cl3NOS 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7216,1.9337,.3853;-4.5512,.608,1.0831;-3.9528,-1.6323,-.6835;.0878,-1.0874,-.4162;1.3092,1.1007,-1.3555;2.6011,-.1543,.0449;2.7634,-1.3427,.9193;3.7764,.7584,-.0971;3.0326,-.9345,2.37;3.8189,-2.3024,.3636;3.4934,2.1531,.4667;4.3187,.7846,-1.5282;1.47,.1309,-.6264;-1.2472,-.1759,-1.2987;-2.2343,.4284,-.352;-3.4183,-.1063,-.0228;1.8116,-1.8727,.9126;4.5456,.3087,.5295;3.9929,-.4244,2.4818;2.2427,-.2761,2.7399;3.0566,-1.8286,2.9989;3.8504,-3.2044,.9808;4.8185,-1.8598,.3708;3.5753,-2.5961,-.6605;2.765,2.6928,-.1391;3.1156,2.0866,1.4902;4.4225,2.7304,.4831;4.5132,-.2294,-1.8869;5.2617,1.3388,-1.5454;3.624,1.2703,-2.2139;-1.7257,-.8826,-1.9725;-.762,.5993,-1.8929; 0.6359314 0.1611324 0.1498571 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= 485 485 485 485 485 MxSgAt= 32 MxSgA2= 32. 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= 480 RedAO= T EigKep= 5.14D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 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= 485 485 485 485 485 MxSgAt= 32 MxSgA2= 32. 1 1.70195893e+00 -9.53499025e-01 6.12629855e-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 31 32 17 17 17 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006781919 -0.014727406 0.001763210 -0.011442580 -0.009873711 -0.005995604 -0.006013245 0.014014730 -0.000825361 -0.000989950 0.010022485 -0.010149357 -0.002144708 -0.006270074 0.015803682 0.001341347 -0.000438339 -0.000335869 -0.000946522 0.003137449 -0.006310874 0.007329445 -0.003077685 0.000399116 0.000577792 -0.003527941 -0.003905567 0.003510330 0.003827109 -0.000262868 -0.000949158 -0.004910585 0.000234591 0.001854447 0.002674926 0.003502697 0.001491754 0.001725993 -0.005094186 -0.004278064 0.002672258 0.006344474 0.000450027 0.006027157 0.002635401 0.004702073 -0.000573629 0.001750714 -0.000635121 -0.000318541 0.001424263 -0.000439505 0.000083869 -0.000108791 0.001190275 -0.000437359 0.001130874 -0.001515315 -0.001147641 0.000632930 0.000171227 0.001143899 -0.001709058 -0.000110832 0.000479337 -0.002069980 0.000986006 -0.000943189 0.000641844 -0.000748157 0.000874678 0.001665373 -0.001910524 0.001530232 0.001120616 -0.000980421 0.000098565 -0.001698611 0.002148086 -0.000535041 0.000582492 -0.000224321 0.001652637 -0.000941989 0.001762295 -0.001323823 0.000345389 -0.002562085 -0.000528842 0.000266665 -0.000261914 0.000048016 -0.000741633 0.001855399 -0.001379531 -0.000094582 0.015803682 0.004219588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2299.75950226869 -2299.75950303346 -0.000000764767 -2299.75950303710 -0.000000003648 -2299.75950304351 -0.000000006412 -2299.75950304400 -0.000000000489 -2299.75950304408 -0.000000000078 -2299.75950304401 0.000000000075 -2299.75950304397 0.000000000040 -2299.75950304420 -0.000000000234 -2299.75950304 9 2.293561105260e+03 -8.771701146004e+03 2.512506082019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415076062 LenY= 1414829550 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) PT38083.600S 2024-09-11T22:46:50.000 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 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.474003 0.459516 0.608705 0.097202 -0.335059 0.484188 -0.142581 -0.161488 -0.514827 -0.561923 -0.483808 -0.468521 -0.284851 -1.140134 -0.009798 -0.784203 0.169048 0.182844 0.164173 0.163372 0.163477 0.164567 0.163252 0.164578 0.169575 0.151083 0.154141 0.148836 0.154455 0.168036 0.234798 0.247345 -0.00000 -101.58403 -101.58310 -101.57167 -88.86163 -19.10818 -14.35178 -10.30485 -10.30305 -10.26797 -10.22113 -10.21818 -10.21242 -10.15936 -10.15913 -10.15339 -10.15303 -9.49832 -9.49740 -9.48625 -7.94790 -7.26339 -7.26247 -7.25287 -7.25261 -7.25207 -7.25155 -7.25108 -7.24113 -7.24041 -5.91167 -5.90780 -5.90201 -1.06093 -0.94956 -0.94583 -0.88678 -0.85621 -0.80852 -0.79472 -0.77411 -0.74156 -0.69371 -0.68341 -0.67840 -0.62543 -0.61257 -0.55679 -0.52229 -0.51724 -0.50719 -0.49813 -0.47489 -0.46178 -0.45917 -0.44438 -0.43512 -0.43199 -0.42414 -0.41025 -0.40851 -0.40481 -0.39715 -0.38420 -0.37835 -0.37579 -0.36267 -0.36237 -0.35779 -0.35658 -0.34571 -0.34425 -0.34369 -0.33919 -0.32927 -0.31803 -0.27285 -0.26806 -0.26068 -0.24808 -0.04305 -0.02607 -0.02127 -0.00259 0.00712 0.00966 0.01795 0.02487 0.02716 0.02828 0.03239 0.03717 0.04297 0.04716 0.04947 0.05222 0.06175 0.06293 0.06664 0.07435 0.07672 0.07918 0.08111 0.08202 0.08392 0.08478 0.09152 0.09925 0.10054 0.10504 0.10629 0.11468 0.11806 0.12222 0.12323 0.12598 0.13053 0.13269 0.13476 0.13807 0.14421 0.14665 0.14875 0.15198 0.15859 0.15997 0.16856 0.17443 0.17559 0.17741 0.18426 0.18542 0.18773 0.19500 0.19863 0.20046 0.20180 0.20483 0.20840 0.21209 0.21763 0.22044 0.22378 0.22565 0.23224 0.23394 0.23623 0.23915 0.24322 0.24810 0.25274 0.25400 0.25656 0.26500 0.26639 0.27004 0.27770 0.28550 0.28792 0.29467 0.29654 0.30278 0.30618 0.31280 0.32125 0.32695 0.32850 0.34231 0.34624 0.35272 0.36325 0.36772 0.37255 0.39094 0.39929 0.40198 0.41084 0.41596 0.42436 0.42523 0.43355 0.43862 0.44521 0.45159 0.45854 0.46658 0.47035 0.47428 0.47826 0.49013 0.49951 0.50509 0.51146 0.51288 0.51883 0.52198 0.53320 0.53934 0.55088 0.55698 0.56313 0.56553 0.56833 0.58058 0.59040 0.59603 0.60123 0.61170 0.61433 0.63223 0.63392 0.64396 0.65636 0.65918 0.66731 0.67123 0.67838 0.68518 0.69134 0.69770 0.70745 0.70944 0.71351 0.72318 0.73452 0.73836 0.74608 0.74909 0.75277 0.76581 0.77580 0.77752 0.78437 0.79234 0.79500 0.80823 0.81239 0.82395 0.84013 0.84687 0.84980 0.86746 0.87384 0.87884 0.88568 0.88943 0.89159 0.90454 0.91313 0.91468 0.92577 0.94196 0.94838 0.96052 0.97024 0.97110 0.97589 0.98779 1.00015 1.00826 1.02277 1.03525 1.05320 1.05997 1.06502 1.08499 1.10091 1.11115 1.13772 1.14362 1.15495 1.17275 1.19208 1.19631 1.22293 1.24836 1.25193 1.26715 1.27231 1.29090 1.29830 1.30305 1.32116 1.34207 1.36452 1.39382 1.40526 1.42029 1.43958 1.45668 1.46620 1.47866 1.49115 1.49822 1.50218 1.51656 1.53636 1.54244 1.54685 1.55782 1.57427 1.58532 1.58877 1.59419 1.59688 1.61546 1.62531 1.63213 1.63645 1.64484 1.64981 1.65920 1.67248 1.67585 1.67950 1.69623 1.70887 1.72261 1.73840 1.75013 1.78037 1.78131 1.78749 1.80027 1.81053 1.81388 1.81569 1.82686 1.83239 1.84201 1.86658 1.88136 1.89335 1.90371 1.94561 1.95670 1.96135 1.97727 1.99057 2.00650 2.03274 2.05952 2.06735 2.10112 2.11797 2.11892 2.13637 2.14803 2.16890 2.17301 2.19553 2.21424 2.21527 2.23724 2.23793 2.26489 2.26795 2.29697 2.30709 2.31740 2.33096 2.34160 2.34631 2.36050 2.38540 2.41236 2.44329 2.44746 2.45318 2.46383 2.48111 2.48976 2.49535 2.50752 2.51476 2.52397 2.52973 2.53297 2.53477 2.53826 2.55059 2.58733 2.59450 2.59960 2.61054 2.61727 2.63234 2.65403 2.66642 2.67169 2.68117 2.68802 2.70507 2.71527 2.72996 2.74260 2.74697 2.76784 2.78007 2.79223 2.83102 2.85342 2.87412 2.89231 2.91143 2.91272 2.92683 2.94924 2.95684 2.96706 2.96811 2.99225 3.05733 3.08622 3.12081 3.14639 3.16065 3.20818 3.24929 3.27620 3.35450 3.38000 3.39373 3.47253 3.49784 3.52629 3.65022 3.71067 3.77648 3.78875 3.79203 3.79936 3.81178 3.84895 3.85845 3.86441 3.87814 4.01102 4.02106 4.08660 4.09121 4.14976 4.29867 4.33553 4.86099 4.92249 5.09167 5.29443 5.77019 7.98095 9.71056 9.77500 9.80027 17.35530 17.48512 17.54888 23.35677 23.78430 23.85815 23.86721 23.89097 23.97221 23.98697 23.99583 24.00807 24.06148 25.78997 25.82765 25.91076 25.92052 25.99204 26.16578 26.42080 26.46454 26.69598 35.56358 49.99841 189.16048 215.70057 215.76760 215.79580 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 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.472942 0.466950 0.586506 0.114289 -0.335347 0.473262 -0.129577 -0.164797 -0.510570 -0.563719 -0.481237 -0.465753 -0.336046 -1.038884 0.075556 -0.934941 0.164262 0.183385 0.164423 0.164141 0.164564 0.165376 0.164736 0.165487 0.170286 0.151546 0.155076 0.149813 0.155144 0.168604 0.242578 0.241943 -0.00000 1.79257548e+00 -9.86314154e-01 5.63474510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5563 -2.5070 1.4322 5.3940 -112.2398 -127.6817 -125.7016 -2.5774 9.0551 1.7261 9.6346 -5.8074 -3.8272 -2.5774 9.0551 1.7261 81.0396 -4.7233 3.8002 -0.3276 -2.8056 12.0154 -13.9744 -5.8966 8.5438 -5.5751 -7110.4831 -1442.4311 -917.2647 19.2935 8.9027 3.9105 8.3435 6.5753 13.1242 -1430.0156 -1360.8355 -389.1984 12.5804 19.0929 -16.4229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2299.759503 1.406E-9 7.738E-6 7.5180551,-2.6702163,-4.8478389,-2.1809453,-6.3003401,1.2802733 C01 [X(C10H16Cl3N1O1S1)] 1.8349694 0.5024581 -0.9402494 0.000002939 -0.000003432 0.000008221 0.000012172 0.000010818 0.000017115 0.000004459 -0.000000726 0.000009912 -0.000008859 0.000012987 -0.000006337 0.000002218 0.000002135 0.000000119 -0.000005229 0.000002960 -0.000003768 0.000003472 -0.000003557 -0.000008125 0.000003541 -0.000004714 0.000001592 -0.000006156 0.000002473 0.000008232 -0.000007628 -0.000009722 -0.000001384 -0.000000686 0.000012290 -0.000006942 -0.000000733 -0.000004230 -0.000011611 0.000014433 -0.000010162 0.000012665 0.000002280 -0.000004064 0.000001897 0.000018568 0.000000793 0.000016873 -0.000044616 0.000002065 -0.000009206 -0.000004036 -0.000001203 -0.000001938 0.000000750 -0.000000242 -0.000006374 -0.000001157 -0.000004516 -0.000004740 -0.000005093 -0.000004241 -0.000000952 -0.000005934 -0.000002550 -0.000004994 -0.000001259 -0.000000470 -0.000007562 0.000001803 -0.000001626 -0.000005286 0.000000442 0.000001154 -0.000004058 -0.000000886 -0.000001433 0.000002604 -0.000000522 -0.000002722 -0.000001999 0.000001734 -0.000003770 0.000001278 0.000003788 0.000003128 -0.000004914 0.000006804 0.000000632 -0.000003231 0.000005830 0.000002441 0.000000604 0.000006223 0.000004570 0.000004527 0.000001338 0.000004935 0.000007781 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.602,-1.795,.6352;-4.3719,-.9871,-.7529;-3.7296,1.8371,-.4223;.2943,1.1557,-.2255;1.4234,-.224,1.7704;2.7823,.0719,-.0382;3.0008,.612,-1.4034;3.9231,-.649,.6048;3.282,-.5086,-2.4077;4.0781,1.6998,-1.4056;3.6031,-2.1246,.8563;4.4383,.0775,1.8496;1.6302,.208,.644;-1.0866,.877,.9607;-2.0765,-.1183,.4456;-3.2355,.1831,-.1561;2.0676,1.0831,-1.7102;4.7183,-.6151,-.1388;4.2262,-1.0187,-2.2003;2.477,-1.2475,-2.3987;3.3477,-.0849,-3.4135;4.1513,2.1362,-2.4054;5.062,1.3017,-1.1439;3.8261,2.4966,-.7014;2.8459,-2.2466,1.6314;3.2463,-2.6039,-.0589;4.5122,-2.6405,1.1792;4.6607,1.1234,1.623;5.3615,-.4013,2.1892;3.7152,.043,2.6649;-1.5529,1.8426,1.1416;-.6389,.5259,1.8912; Gaussian 16 GINC-CIBELES02 ALCAMI Optimization tri-allate CONF5 octanol EM64L-G16RevC.01 90 C1[X(C10H16Cl3NOS)] 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.602,-1.795,.6352;-4.3719,-.9871,-.7529;-3.7296,1.8371,-.4223;.2943,1.1557,-.2255;1.4234,-.224,1.7704;2.7823,.0719,-.0382;3.0008,.612,-1.4034;3.9231,-.649,.6048;3.282,-.5086,-2.4077;4.0781,1.6998,-1.4056;3.6031,-2.1246,.8563;4.4383,.0775,1.8496;1.6302,.208,.644;-1.0866,.877,.9607;-2.0765,-.1183,.4456;-3.2355,.1831,-.1561;2.0676,1.0831,-1.7102;4.7183,-.6151,-.1388;4.2262,-1.0187,-2.2003;2.477,-1.2475,-2.3987;3.3477,-.0849,-3.4135;4.1513,2.1362,-2.4054;5.062,1.3017,-1.1439;3.8261,2.4966,-.7014;2.8459,-2.2466,1.6314;3.2463,-2.6039,-.0589;4.5122,-2.6405,1.1792;4.6607,1.1234,1.623;5.3615,-.4013,2.1892;3.7152,.043,2.6649;-1.5529,1.8426,1.1416;-.6389,.5259,1.8912; Optimization tri-allate CONF5 octanol 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 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 (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 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7528 1.7369 1.7466 1.8545 1.8417 1.224 1.4843 1.4948 1.3458 1.5309 1.531 1.0894 1.5307 1.5306 1.0893 1.0931 1.0928 1.0934 1.0934 1.0932 1.0929 1.0904 1.093 1.094 1.093 1.094 1.0903 1.4953 1.0874 1.0906 1.3402 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 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 A53 A54 A55 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 99.2532 117.3095 123.7393 118.948 111.3485 111.3117 106.8754 112.9475 106.8055 107.167 112.0877 112.1955 104.3878 113.2232 107.149 107.1372 112.0738 110.7482 109.3205 108.6178 107.6682 108.2932 109.3951 111.9751 110.7874 107.6966 108.2815 108.5876 111.7063 110.6972 109.2277 108.6292 108.3286 108.1566 110.7391 109.1952 111.7112 108.1433 108.6753 108.2791 119.3496 115.5107 125.1321 112.0356 107.1124 106.8858 111.3752 110.5712 108.665 114.8499 119.8538 125.2731 113.6126 124.6466 121.7386 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 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 D61 D62 D63 D64 D65 D66 D67 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 3 -8.1088 172.8436 -105.0785 132.5082 16.187 62.8159 -64.1844 179.1088 -117.8392 115.1605 -1.5462 -115.9409 115.3645 -0.3071 64.6816 -64.0131 -179.6846 -0.8584 -179.8433 178.4765 -0.5084 -65.7823 55.6858 174.9275 60.3207 -178.2112 -58.9695 177.882 -60.6499 58.5918 -175.0422 65.6451 -55.7436 58.8352 -60.4775 178.1337 -58.5136 -177.8263 60.785 -68.9456 52.2487 171.2327 59.207 -179.5988 -60.6147 177.1092 -61.6966 57.2875 -52.3323 -171.3051 68.9532 179.5711 60.5983 -59.1434 61.662 -57.3108 -177.0525 79.989 -98.2451 -160.0572 21.7086 -39.1283 142.6375 1.6576 -177.7692 179.8101 0.3833 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|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. 0.00157 0.00251 0.00266 0.00315 0.00341 0.00425 0.00498 0.00544 0.01197 0.01634 0.01901 0.02059 0.02498 0.04040 0.04325 0.04428 0.04457 0.04489 0.04532 0.04544 0.04576 0.04622 0.04670 0.04884 0.05162 0.05408 0.05461 0.05522 0.05612 0.06155 0.06960 0.09268 0.11398 0.12039 0.12143 0.12280 0.12334 0.12432 0.12991 0.13077 0.13156 0.13696 0.13919 0.14770 0.14811 0.15045 0.15123 0.16819 0.17654 0.18067 0.18464 0.19789 0.20127 0.20310 0.20520 0.20889 0.24006 0.25028 0.26623 0.26979 0.27703 0.28454 0.28737 0.29164 0.29694 0.31332 0.32187 0.33241 0.33320 0.33349 0.33365 0.33388 0.33524 0.33577 0.33619 0.33655 0.33810 0.34066 0.34197 0.34379 0.34547 0.34567 0.35093 0.38514 0.41206 0.45749 0.52227 0.55390 0.61444 0.75131 Angle between quadratic step and forces= 79.29 degrees. 1 2 0.00029837 0.00000005 0.00000005 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 R30 R31 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 A53 A54 A55 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 D61 D62 D63 D64 D65 D66 D67 3.31232 3.28226 3.30053 3.50444 3.48025 2.31293 2.80500 2.82483 2.54324 2.89296 2.89310 2.05873 2.89252 2.89242 2.05839 2.06561 2.06508 2.06615 2.06618 2.06582 2.06522 2.06054 2.06549 2.06741 2.06553 2.06734 2.06046 2.82570 2.05492 2.06098 2.53258 1.73230 2.04744 2.15966 2.07603 1.94340 1.94276 1.86533 1.97131 1.86411 1.87042 1.95630 1.95818 1.82191 1.97612 1.87010 1.86990 1.95606 1.93292 1.90800 1.89574 1.87917 1.89007 1.90931 1.95433 1.93361 1.87966 1.88987 1.89521 1.94964 1.93203 1.90638 1.89594 1.89069 1.88769 1.93276 1.90582 1.94973 1.88746 1.89674 1.88983 2.08304 2.01604 2.18397 1.95539 1.86946 1.86551 1.94386 1.92983 1.89656 2.00451 2.09184 2.18643 1.98291 2.17549 2.12474 -0.14153 3.01669 -1.83397 2.31270 0.28252 1.09634 -1.12023 3.12604 -2.05668 2.00993 -0.02699 -2.02355 2.01349 -0.00536 1.12891 -1.11724 -3.13609 -0.01498 -3.13886 3.11500 -0.00887 -1.14812 0.97190 3.05306 1.05279 -3.11037 -1.02921 3.10463 -1.05854 1.02262 -3.05506 1.14572 -0.97291 1.02687 -1.05553 3.10902 -1.02125 -3.10365 1.06090 -1.20333 0.91191 2.98858 1.03336 -3.13459 -1.05793 3.09114 -1.07681 0.99985 -0.91337 -2.98984 1.20346 3.13411 1.05764 -1.03225 1.07621 -1.00026 -3.09015 1.39607 -1.71470 -2.79352 0.37889 -0.68292 2.48949 0.02893 -3.10266 3.13828 0.00669 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 -0.00002 0.00013 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00004 -0.00000 0.00001 -0.00002 0.00004 -0.00006 0.00002 -0.00001 0.00004 0.00003 -0.00003 0.00004 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00000 -0.00004 -0.00001 -0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00007 0.00004 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00003 -0.00014 -0.00012 0.00018 0.00019 0.00025 -0.00021 -0.00021 -0.00024 -0.00036 -0.00035 -0.00038 0.00008 0.00006 0.00008 0.00022 0.00020 0.00022 0.00005 0.00006 -0.00010 -0.00008 -0.00019 -0.00015 -0.00017 -0.00022 -0.00018 -0.00020 -0.00018 -0.00014 -0.00016 -0.00011 -0.00012 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00012 -0.00010 0.00049 0.00049 0.00051 0.00050 0.00050 0.00052 0.00051 0.00051 0.00053 0.00031 0.00033 0.00032 0.00034 0.00036 0.00035 0.00030 0.00032 0.00031 -0.00016 -0.00019 -0.00021 -0.00024 -0.00026 -0.00029 -0.00006 0.00000 -0.00002 0.00003 0.00003 -0.00009 -0.00002 0.00013 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00004 -0.00000 0.00001 -0.00002 0.00004 -0.00006 0.00002 -0.00001 0.00004 0.00003 -0.00003 0.00004 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00000 -0.00004 -0.00001 -0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00007 0.00004 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00003 -0.00014 -0.00012 0.00018 0.00019 0.00025 -0.00021 -0.00021 -0.00024 -0.00036 -0.00035 -0.00038 0.00008 0.00006 0.00008 0.00022 0.00020 0.00022 0.00005 0.00006 -0.00010 -0.00008 -0.00019 -0.00015 -0.00017 -0.00022 -0.00018 -0.00020 -0.00018 -0.00014 -0.00016 -0.00011 -0.00012 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00012 -0.00010 0.00049 0.00049 0.00051 0.00050 0.00050 0.00052 0.00051 0.00051 0.00053 0.00031 0.00033 0.00032 0.00034 0.00036 0.00035 0.00030 0.00032 0.00031 -0.00016 -0.00019 -0.00021 -0.00024 -0.00026 -0.00029 -0.00006 0.00000 -0.00002 0.00003 3.31235 3.28218 3.30051 3.50457 3.48026 2.31292 2.80500 2.82486 2.54323 2.89294 2.89308 2.05874 2.89249 2.89241 2.05840 2.06561 2.06508 2.06616 2.06619 2.06583 2.06523 2.06055 2.06550 2.06742 2.06554 2.06735 2.06047 2.82570 2.05492 2.06098 2.53264 1.73229 2.04741 2.15969 2.07603 1.94341 1.94272 1.86532 1.97131 1.86408 1.87046 1.95624 1.95821 1.82190 1.97615 1.87013 1.86987 1.95610 1.93294 1.90798 1.89573 1.87914 1.89005 1.90934 1.95434 1.93361 1.87965 1.88985 1.89519 1.94964 1.93204 1.90643 1.89593 1.89065 1.88768 1.93276 1.90582 1.94978 1.88744 1.89672 1.88981 2.08302 2.01603 2.18400 1.95544 1.86940 1.86555 1.94387 1.92984 1.89652 2.00449 2.09183 2.18645 1.98296 2.17548 2.12471 -0.14166 3.01657 -1.83378 2.31289 0.28277 1.09613 -1.12044 3.12580 -2.05704 2.00958 -0.02736 -2.02347 2.01355 -0.00528 1.12912 -1.11704 -3.13587 -0.01493 -3.13880 3.11491 -0.00896 -1.14831 0.97175 3.05289 1.05257 -3.11055 -1.02941 3.10445 -1.05868 1.02246 -3.05517 1.14561 -0.97301 1.02676 -1.05565 3.10892 -1.02136 -3.10377 1.06080 -1.20284 0.91240 2.98908 1.03386 -3.13409 -1.05741 3.09165 -1.07630 1.00038 -0.91306 -2.98951 1.20378 3.13444 1.05800 -1.03190 1.07650 -0.99994 -3.08984 1.39591 -1.71489 -2.79373 0.37865 -0.68317 2.48921 0.02888 -3.10266 3.13825 0.00672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001043 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.799566e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7528 1.7369 1.7466 1.8545 1.8417 1.224 1.4843 1.4948 1.3458 1.5309 1.531 1.0894 1.5307 1.5306 1.0893 1.0931 1.0928 1.0934 1.0934 1.0932 1.0929 1.0904 1.093 1.094 1.093 1.094 1.0903 1.4953 1.0874 1.0906 1.3402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 99.2532 117.3095 123.7393 118.948 111.3485 111.3117 106.8754 112.9475 106.8055 107.167 112.0877 112.1955 104.3878 113.2232 107.149 107.1372 112.0738 110.7482 109.3205 108.6178 107.6682 108.2932 109.3951 111.9751 110.7874 107.6966 108.2815 108.5876 111.7063 110.6972 109.2277 108.6292 108.3286 108.1566 110.7391 109.1952 111.7112 108.1433 108.6753 108.2791 119.3496 115.5107 125.1321 112.0356 107.1124 106.8858 111.3752 110.5712 108.665 114.8499 119.8538 125.2731 113.6126 124.6466 121.7386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 -8.1088 172.8436 -105.0785 132.5082 16.187 62.8159 -64.1844 179.1088 -117.8392 115.1605 -1.5462 -115.9409 115.3645 -0.3071 64.6816 -64.0131 -179.6846 -0.8584 -179.8433 178.4765 -0.5084 -65.7823 55.6858 174.9275 60.3207 -178.2112 -58.9695 177.882 -60.6499 58.5918 -175.0422 65.6451 -55.7436 58.8352 -60.4775 178.1337 -58.5136 -177.8263 60.785 -68.9456 52.2487 171.2327 59.207 -179.5988 -60.6147 177.1092 -61.6966 57.2875 -52.3323 -171.3051 68.9532 179.5711 60.5983 -59.1434 61.662 -57.3108 -177.0525 79.989 -98.2451 -160.0572 21.7086 -39.1283 142.6375 1.6576 -177.7692 179.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 496 A 480 A 480 769 496 79 79 1665.9162622904 32 32 32 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 -0.0386049329 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.201746 0.000000 4.340079 2.915053 0.000000 3.611530 5.161609 4.085857 0.000000 3.593006 6.366606 5.967318 2.676213 0.000000 4.812599 7.267340 6.757802 2.720305 2.281474 0.000000 5.579892 7.572039 6.910891 3.001336 3.641413 1.484341 0.000000 5.642805 8.412116 8.111647 4.137005 2.790652 1.494838 2.544368 0.000000 5.896427 7.845328 7.655466 4.056902 4.581685 2.490249 1.530887 3.083164 0.000000 6.974371 8.890814 7.870500 4.000723 4.564571 2.489764 1.530961 3.095601 2.552457 0.000000 5.220226 8.214786 8.431902 4.783160 3.032928 2.509621 3.599719 1.530655 3.656239 4.468519 0.000000 6.439426 9.247934 8.658592 4.758296 3.030959 2.511164 3.596404 1.530601 4.450291 3.654863 2.556024 0.000000 3.802597 6.277326 5.702496 1.854469 1.223951 1.345823 2.496711 2.448112 3.543329 3.523965 3.062374 3.058654 0.000000 2.740640 4.147777 3.133654 1.841668 2.857947 4.076107 4.729268 5.249063 5.687826 5.740256 5.568983 5.652751 2.815874 0.000000 1.752806 2.731235 2.703558 2.773810 3.743731 4.886554 5.452599 6.025146 6.083383 6.679168 6.037517 6.667231 3.726386 1.495294 0.000000 2.684607 1.736899 1.746564 3.661944 5.057878 6.019976 6.374196 7.246841 6.930077 7.572949 7.288092 7.932241 4.931144 2.519222 1.340185 0.000000 5.220139 6.831403 5.986131 2.313892 3.773307 2.080621 1.089433 3.435460 2.120113 2.124919 4.385618 4.393588 2.549402 4.138264 4.823283 5.598870 0.000000 6.475979 9.118494 8.801150 4.766069 3.828117 2.056747 2.460701 1.089255 2.687439 2.715398 2.124288 2.124086 3.290381 6.093656 6.838001 7.993782 3.518462 0.000000 6.527722 8.719133 8.637785 4.907950 4.924772 2.819377 2.190007 2.845500 1.093071 2.836149 3.309641 4.200936 4.041556 6.466229 6.894640 7.829451 3.052465 2.157475 0.000000 5.112990 7.048636 7.207094 3.906741 4.420304 2.721463 2.173277 3.386843 1.092793 3.498104 3.554213 4.863199 3.477678 5.338452 5.486324 6.301461 2.464450 3.245159 1.775303 0.000000 6.619387 8.214925 7.920179 4.585398 5.531263 3.425925 2.155601 4.098277 1.093358 2.783917 4.738819 5.377330 4.415795 6.302595 6.657038 7.349909 2.429862 3.589321 1.765131 1.771916 0.000000 7.602694 9.226641 8.132091 4.537671 5.518137 3.426302 2.156632 4.107450 2.784044 1.093375 5.393863 4.735605 4.401500 6.352397 7.210920 7.964874 2.436110 3.609527 3.162481 3.775380 2.568153 0.000000 7.560619 9.715345 8.837311 4.857521 4.905080 2.816323 2.188936 2.856582 2.835932 1.093183 4.227067 3.293713 4.021117 6.512655 7.449861 8.430554 3.055303 2.191374 2.682986 3.841253 3.164204 1.765553 0.000000 7.047642 8.907632 7.589564 3.807708 4.391435 2.721901 2.173889 3.407437 3.498456 1.092866 4.881761 3.568530 3.445257 5.433314 6.557027 7.450909 2.471537 3.285600 3.842444 4.326688 3.774765 1.771858 1.775116 0.000000 4.580458 7.704995 8.008163 4.640518 2.476618 2.857767 4.171994 2.183213 4.418703 5.129865 1.090389 2.825697 2.911664 5.066686 5.492358 6.788364 4.781064 3.049810 4.253749 4.168446 5.511379 6.099915 5.020261 5.375937 0.000000 4.964098 7.818663 8.277469 4.782948 3.511838 2.715802 3.494305 2.172596 3.147751 4.585563 1.093012 3.500447 3.318536 5.650695 5.896176 7.056210 4.208310 2.475649 2.838752 2.811802 4.196278 5.366010 4.441542 5.173440 1.773429 0.000000 6.196342 9.240819 9.515227 5.845920 3.966021 3.439668 4.419601 2.154705 4.350166 5.070257 1.094027 2.800371 4.087279 6.615654 7.092996 8.353568 5.309373 2.425238 3.759319 4.345553 5.383257 5.983004 4.608600 5.513333 1.770905 1.771106 0.000000 6.979546 9.575238 8.665369 4.741686 3.509582 2.719106 3.489428 2.173087 4.561923 3.137583 3.500814 1.093029 3.313563 5.790545 6.951088 8.148525 4.223308 2.475816 4.403973 5.154087 5.343266 4.184955 2.801568 2.825796 3.827557 4.326925 3.792837 0.000000 7.269648 10.185103 9.719922 5.825069 3.964250 3.440518 4.416611 2.154213 5.046510 4.357091 2.799716 1.093989 4.084201 6.687355 7.644852 8.930254 5.315862 2.424645 4.575731 5.485040 5.961991 5.386449 3.754884 4.371545 3.169300 3.792066 2.599113 1.770940 0.000000 5.980871 8.839823 8.256768 4.614718 2.474649 2.859728 4.169615 2.183195 5.120919 4.409792 2.825259 1.090350 2.908303 5.163053 6.204457 7.502647 4.789409 3.049644 5.005857 5.370247 6.090882 5.502792 4.231477 4.167120 2.658200 3.826921 3.169147 1.773923 1.770290 0.000000 3.672975 4.420691 2.680250 2.398493 3.677570 4.829196 5.359736 6.040089 6.442191 6.181915 6.511816 6.285764 3.612707 1.087416 2.145612 2.696102 4.670876 6.856206 7.263138 6.190524 6.962754 6.723511 7.019400 5.723460 6.025839 6.651650 7.542170 6.273524 7.344426 5.771640 0.000000 2.809181 4.818175 4.077212 2.397505 2.197744 3.953919 4.910097 4.883366 5.909700 5.873418 5.107884 5.097124 2.608741 1.090623 2.138083 3.324314 4.539340 5.841473 6.541835 5.590836 6.663802 6.633317 6.504890 5.526484 4.460732 5.356607 6.088235 5.339892 6.078899 4.448606 1.769471 0.000000 C10H16Cl3NOS 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7216,1.9337,.3853;-4.5512,.608,1.0831;-3.9528,-1.6323,-.6835;.0878,-1.0874,-.4162;1.3092,1.1007,-1.3555;2.6011,-.1543,.0449;2.7634,-1.3427,.9193;3.7764,.7584,-.0971;3.0326,-.9345,2.37;3.8189,-2.3024,.3636;3.4934,2.1531,.4667;4.3187,.7846,-1.5282;1.47,.1309,-.6264;-1.2472,-.1759,-1.2987;-2.2343,.4284,-.352;-3.4183,-.1063,-.0228;1.8116,-1.8727,.9126;4.5456,.3087,.5295;3.9929,-.4244,2.4818;2.2427,-.2761,2.7399;3.0566,-1.8286,2.9989;3.8504,-3.2044,.9808;4.8185,-1.8598,.3708;3.5753,-2.5961,-.6605;2.765,2.6928,-.1391;3.1156,2.0866,1.4902;4.4225,2.7304,.4831;4.5132,-.2294,-1.8869;5.2617,1.3388,-1.5454;3.624,1.2703,-2.2139;-1.7257,-.8826,-1.9725;-.762,.5993,-1.8929; 0.6359314 0.1611324 0.1498571 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= 480 RedAO= T EigKep= 5.14D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 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= 485 485 485 485 485 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2299.75950304421 -2299.75950304 1 2.293561105145e+03 -8.771701145922e+03 2.512506082052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415076062 LenY= 1414829550 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 9880 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= 790000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.20D-14 1.01D-09 XBig12= 2.10D+02 6.15D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.20D-14 1.01D-09 XBig12= 3.51D+01 1.37D+00. 96 vectors produced by pass 2 Test12= 3.20D-14 1.01D-09 XBig12= 4.12D-01 5.76D-02. 96 vectors produced by pass 3 Test12= 3.20D-14 1.01D-09 XBig12= 2.04D-03 6.25D-03. 96 vectors produced by pass 4 Test12= 3.20D-14 1.01D-09 XBig12= 9.14D-06 4.27D-04. 75 vectors produced by pass 5 Test12= 3.20D-14 1.01D-09 XBig12= 2.42D-08 1.46D-05. 36 vectors produced by pass 6 Test12= 3.20D-14 1.01D-09 XBig12= 3.93D-11 6.37D-07. 3 vectors produced by pass 7 Test12= 3.20D-14 1.01D-09 XBig12= 5.88D-14 2.19D-08. 1 vectors produced by pass 8 Test12= 3.20D-14 1.01D-09 XBig12= 2.61D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 595 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.852 17.353 244.572 -0.471 3.765 212.810 317.035 23.528 285.051 -0.702 1.611 241.930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20659.700S 2024-09-11T23:30:21.000 -101.58403 -101.58310 -101.57167 -88.86163 -19.10818 -14.35178 -10.30485 -10.30305 -10.26797 -10.22113 -10.21818 -10.21242 -10.15936 -10.15913 -10.15339 -10.15303 -9.49832 -9.49740 -9.48625 -7.94790 -7.26339 -7.26247 -7.25287 -7.25261 -7.25207 -7.25155 -7.25108 -7.24113 -7.24041 -5.91167 -5.90780 -5.90201 -1.06093 -0.94956 -0.94583 -0.88678 -0.85621 -0.80852 -0.79472 -0.77411 -0.74156 -0.69371 -0.68341 -0.67840 -0.62543 -0.61257 -0.55679 -0.52229 -0.51724 -0.50719 -0.49813 -0.47489 -0.46178 -0.45917 -0.44438 -0.43512 -0.43199 -0.42414 -0.41025 -0.40851 -0.40481 -0.39715 -0.38420 -0.37835 -0.37579 -0.36267 -0.36237 -0.35779 -0.35658 -0.34571 -0.34425 -0.34369 -0.33919 -0.32927 -0.31803 -0.27285 -0.26806 -0.26068 -0.24808 -0.04305 -0.02607 -0.02127 -0.00259 0.00712 0.00966 0.01795 0.02487 0.02716 0.02828 0.03239 0.03717 0.04297 0.04716 0.04947 0.05222 0.06175 0.06293 0.06664 0.07435 0.07672 0.07918 0.08111 0.08202 0.08392 0.08478 0.09152 0.09925 0.10054 0.10504 0.10629 0.11468 0.11806 0.12222 0.12323 0.12598 0.13053 0.13269 0.13476 0.13807 0.14421 0.14665 0.14875 0.15198 0.15859 0.15997 0.16856 0.17443 0.17559 0.17741 0.18426 0.18542 0.18773 0.19500 0.19863 0.20046 0.20180 0.20483 0.20840 0.21209 0.21763 0.22044 0.22378 0.22565 0.23224 0.23394 0.23623 0.23915 0.24322 0.24810 0.25274 0.25400 0.25656 0.26500 0.26639 0.27004 0.27770 0.28550 0.28792 0.29467 0.29654 0.30278 0.30618 0.31280 0.32125 0.32695 0.32850 0.34231 0.34624 0.35272 0.36325 0.36772 0.37255 0.39094 0.39929 0.40198 0.41084 0.41596 0.42436 0.42523 0.43355 0.43862 0.44521 0.45159 0.45854 0.46658 0.47035 0.47428 0.47826 0.49013 0.49951 0.50509 0.51146 0.51288 0.51883 0.52198 0.53320 0.53934 0.55088 0.55698 0.56313 0.56553 0.56833 0.58058 0.59040 0.59603 0.60123 0.61170 0.61433 0.63223 0.63392 0.64396 0.65636 0.65918 0.66731 0.67123 0.67838 0.68518 0.69134 0.69770 0.70745 0.70944 0.71351 0.72318 0.73452 0.73836 0.74608 0.74909 0.75277 0.76581 0.77580 0.77752 0.78437 0.79234 0.79500 0.80823 0.81239 0.82395 0.84013 0.84687 0.84980 0.86746 0.87384 0.87884 0.88568 0.88943 0.89159 0.90454 0.91313 0.91468 0.92577 0.94196 0.94838 0.96052 0.97024 0.97110 0.97589 0.98779 1.00015 1.00826 1.02277 1.03525 1.05320 1.05997 1.06502 1.08499 1.10091 1.11115 1.13772 1.14362 1.15495 1.17275 1.19208 1.19631 1.22293 1.24836 1.25193 1.26715 1.27231 1.29090 1.29830 1.30305 1.32116 1.34207 1.36452 1.39382 1.40526 1.42029 1.43958 1.45668 1.46620 1.47866 1.49115 1.49822 1.50218 1.51656 1.53636 1.54244 1.54685 1.55782 1.57427 1.58532 1.58877 1.59419 1.59688 1.61546 1.62531 1.63213 1.63645 1.64484 1.64981 1.65920 1.67248 1.67585 1.67950 1.69623 1.70887 1.72261 1.73840 1.75013 1.78037 1.78131 1.78749 1.80027 1.81053 1.81388 1.81569 1.82686 1.83239 1.84201 1.86658 1.88136 1.89335 1.90371 1.94561 1.95670 1.96135 1.97727 1.99057 2.00650 2.03274 2.05952 2.06735 2.10112 2.11797 2.11892 2.13637 2.14803 2.16890 2.17301 2.19553 2.21424 2.21527 2.23724 2.23793 2.26489 2.26795 2.29697 2.30709 2.31740 2.33096 2.34160 2.34631 2.36050 2.38540 2.41236 2.44329 2.44746 2.45318 2.46383 2.48111 2.48976 2.49535 2.50752 2.51476 2.52397 2.52973 2.53297 2.53477 2.53826 2.55059 2.58733 2.59450 2.59960 2.61054 2.61727 2.63234 2.65403 2.66642 2.67169 2.68117 2.68802 2.70507 2.71527 2.72996 2.74260 2.74697 2.76784 2.78007 2.79223 2.83102 2.85342 2.87412 2.89231 2.91143 2.91272 2.92683 2.94924 2.95684 2.96706 2.96811 2.99225 3.05733 3.08622 3.12081 3.14639 3.16065 3.20818 3.24929 3.27620 3.35450 3.38000 3.39373 3.47253 3.49784 3.52629 3.65022 3.71067 3.77648 3.78875 3.79203 3.79936 3.81178 3.84895 3.85845 3.86441 3.87814 4.01102 4.02106 4.08660 4.09121 4.14976 4.29867 4.33553 4.86099 4.92249 5.09167 5.29443 5.77019 7.98095 9.71056 9.77500 9.80027 17.35530 17.48512 17.54888 23.35677 23.78430 23.85815 23.86721 23.89097 23.97221 23.98697 23.99583 24.00807 24.06148 25.78997 25.82765 25.91076 25.92052 25.99204 26.16578 26.42080 26.46454 26.69598 35.56358 49.99841 189.16048 215.70057 215.76760 215.79580 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 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.472942 0.466950 0.586506 0.114289 -0.335347 0.473262 -0.129577 -0.164797 -0.510570 -0.563719 -0.481237 -0.465753 -0.336046 -1.038884 0.075556 -0.934941 0.164262 0.183385 0.164423 0.164141 0.164564 0.165376 0.164736 0.165487 0.170286 0.151546 0.155076 0.149813 0.155144 0.168604 0.242578 0.241943 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N C C C C C C C C C C 0.472942 0.466950 0.586506 0.114289 -0.335347 0.473262 0.034686 0.018588 -0.017442 -0.068120 -0.004330 0.007808 -0.336046 -0.554362 0.075556 -0.934941 -0.00000 1.79257548e+00 -9.86314101e-01 5.63474387e-01 3.07852286e+02 1.73531533e+01 2.44572436e+02 -4.70524889e-01 3.76508269e+00 2.12809613e+02 -0.0016 0.0019 0.0027 5.4789 6.1114 7.2087 23.1306 24.3982 31.9295 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 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4447 24.0863 31.2306 51.1452 76.6655 81.4286 94.6566 114.8848 138.2552 154.5483 198.7332 208.3279 227.8376 235.6345 239.3527 253.7871 264.6406 276.1484 298.6140 337.8597 347.9093 350.2238 386.3722 397.7466 421.8213 453.8961 507.8444 512.8726 519.9217 542.7891 596.8006 622.9425 666.8645 701.3703 740.1782 816.1072 868.0136 886.1568 915.1617 926.1536 942.3887 945.5097 959.9704 963.3736 1050.5140 1095.5077 1132.6459 1142.4043 1156.8136 1174.3549 1188.6128 1219.6267 1223.1873 1269.3949 1309.2976 1328.0320 1356.1578 1398.7420 1408.4130 1410.7388 1412.1912 1420.7257 1459.3165 1462.8542 1473.3674 1475.1152 1484.1186 1486.9296 1488.0612 1494.8568 1496.4927 1504.9858 1639.8659 1673.5633 3028.8810 3031.6359 3033.0944 3035.9935 3080.6378 3082.4268 3093.0015 3093.6196 3095.4641 3096.4656 3101.8859 3102.4794 3110.7485 3121.5186 3129.5008 3152.4210 7.6726 8.4466 6.1523 3.2555 2.8947 14.0533 4.7207 7.3548 6.0435 2.2857 7.6289 9.5090 1.1986 1.2612 2.6308 1.1678 1.3344 2.1690 12.3235 6.7797 3.2100 2.9538 11.0000 2.3107 3.3480 5.6940 3.0239 5.9466 4.5291 3.7970 11.8700 3.1719 10.5629 5.9244 4.8621 3.2362 4.2822 2.6082 2.5788 2.7015 1.2081 1.3061 1.4100 1.3107 1.8972 4.6433 1.8749 2.1578 2.3011 2.2708 1.9270 2.7144 1.2438 1.2258 2.8155 1.3870 1.3102 1.2607 1.2351 1.2274 1.2100 1.2461 1.1231 1.3630 1.0429 1.0420 1.0513 1.0501 1.0473 1.0584 1.0528 1.0809 9.9413 9.5670 1.0348 1.0371 1.0355 1.0377 1.0895 1.0635 1.1020 1.0909 1.1022 1.0967 1.1028 1.1032 1.0975 1.1011 1.0981 1.1016 0.0021 0.0029 0.0035 0.0050 0.0100 0.0549 0.0249 0.0572 0.0681 0.0322 0.1775 0.2432 0.0367 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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)|(A)|(A)|(A)|(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 -2299.759503 1.364E-9 7.739E-6 0.2495695 0.2692115 -2299.4902915 -2299.4893473 -2299.5606753 7.518055,-2.6702163,-4.8478387,-2.1809452,-6.3003397,1.2802734 C01 [X(C10H16Cl3N1O1S1)] 1.8349694 0.5024581 -0.9402493 -0.1997391 0.1808652 -0.0631303 0.2829536 -0.7560369 0.1670337 -0.0595947 0.0758161 -0.069096 -0.5567382 -0.2930735 -0.2212186 -0.492953 -0.471136 -0.1962683 -0.3401033 -0.1630978 -0.0960435 -0.2209915 0.1761267 -0.0877933 0.3287993 -0.8678648 0.1175901 -0.1115313 0.0916987 -0.0458666 -0.8578327 0.2557592 -0.3901881 0.3252496 -0.3439603 0.0616979 -0.4732411 0.1108293 -0.1514751 -1.1250451 0.1365014 0.132758 0.1891449 -0.6914903 0.5649597 0.166261 0.5367358 -1.870092 -1.8361194 0.2085636 0.416703 0.3453512 -0.6624456 0.0554829 0.3406255 0.0892515 -1.0143827 0.2543916 0.1917912 -0.1900793 0.215022 0.4544606 -0.0793084 -0.2741384 -0.062584 0.8347527 0.742717 -0.1979279 0.2764708 -0.2758528 0.5978468 -0.0552751 0.4039161 -0.0783198 0.3733497 0.0589897 -0.044847 0.055292 -0.0658615 -0.024824 -0.0731857 0.0715623 -0.0453205 -0.0689417 0.0380646 -0.1055768 0.0559527 -0.0765005 -0.031039 0.0033724 0.0726322 -0.0300594 -0.0225724 -0.028124 -0.0249906 -0.0266517 0.0022959 -0.094487 0.0382572 -0.0657649 0.0041436 0.0500515 -0.0110439 0.0184556 -0.0651957 0.0303065 -0.0238154 -0.076668 -0.0792323 -0.0261962 -0.025403 2.7241114 -0.6500831 -0.3940019 -0.9626975 0.7151652 -0.6310018 -0.1588694 -0.6130875 1.9543594 0.4812767 0.1288014 -0.1479946 0.2968056 -0.0789718 0.122285 -0.208493 0.0101866 0.0039981 0.1384242 -0.2487757 0.1393998 -0.288376 0.7769071 -0.2526511 0.0669822 -0.0965526 -0.0964725 0.7684802 0.14271 0.402699 0.1303717 1.35488 0.1274298 0.5071957 0.076077 0.1213142 -0.1661959 0.0590624 0.0038199 0.0960338 0.0028677 -0.0042608 -0.0306956 -0.0022951 0.024293 -0.07214 0.0043814 0.07106 0.0009268 0.0332962 0.026668 0.0855251 0.0185208 -0.0690815 -0.1131959 0.1182033 -0.0399037 0.0979337 0.0221118 -0.0248245 -0.0719766 0.019922 0.0709964 -0.0457379 -0.1336421 0.0007624 -0.1111713 -0.0607821 -0.0341489 0.0205614 -0.0106325 0.0788404 0.0941936 0.0037023 0.0202768 0.0224292 0.0360972 0.0906446 0.0611012 0.0647112 -0.1646759 0.0512324 -0.01983 0.0154252 -0.0655016 0.0442063 0.106456 0.0382224 0.1140352 -0.1400712 -0.1404146 0.045638 -0.0501028 0.101311 0.0165879 0.0339482 -0.0749643 0.0114786 0.0940006 0.0524356 0.0292912 0.0465211 0.0013599 -0.0667495 -0.1168914 0.0260868 -0.1418456 -0.0176633 0.008221 -0.0682857 0.1061844 -0.0157352 0.0634648 -0.0074695 0.118664 0.037763 -0.013287 0.0681326 -0.0691812 -0.077335 -0.0500467 -0.0100883 -0.0741914 -0.0739274 -0.1094735 -0.099694 -0.1150972 0.1289005 -0.0815861 0.1319016 -0.0140258 0.0515522 -0.0799673 0.054611 0.0831333 0.0861936 -0.0495478 -0.0076207 -0.0767536 -0.1753624 0.0142313 0.0010237 0.0442988 0.0442978 -0.1386544 0.1049609 -0.1083867 0.1059269 0.0413691 0.0294039 -0.113329 0.0234915 0.0474035 0.0207214 -0.0046749 0.1339626 -0.0347002 0.0805186 0.0012558 0.0788043 -0.0299337 -0.0406509 -0.051695 0.020954 0.0594264 -0.0333076 0.0145602 -0.0257481 0.0622386 0.0083962 0.140968 0.0911793 -0.0442323 0.0144743 -0.1546657 0.1187395 0.0396245 0.0944263 0.0174313 0.0837108 306.5466849|-15.3390614|239.601074|12.302516|-13.3406556|219.0865755 0.000002940 -0.000003433 0.000008222 0.000012172 0.000010818 0.000017115 0.000004461 -0.000000728 0.000009913 -0.000008854 0.000012987 -0.000006342 0.000002220 0.000002141 0.000000103 -0.000005232 0.000002961 -0.000003771 0.000003469 -0.000003556 -0.000008125 0.000003540 -0.000004714 0.000001595 -0.000006157 0.000002473 0.000008232 -0.000007627 -0.000009722 -0.000001383 -0.000000686 0.000012290 -0.000006942 -0.000000731 -0.000004231 -0.000011611 0.000014431 -0.000010169 0.000012685 0.000002273 -0.000004064 0.000001902 0.000018568 0.000000792 0.000016870 -0.000044617 0.000002070 -0.000009207 -0.000004036 -0.000001204 -0.000001938 0.000000751 -0.000000242 -0.000006375 -0.000001156 -0.000004516 -0.000004740 -0.000005093 -0.000004241 -0.000000952 -0.000005934 -0.000002551 -0.000004994 -0.000001259 -0.000000470 -0.000007562 0.000001803 -0.000001626 -0.000005286 0.000000442 0.000001154 -0.000004058 -0.000000886 -0.000001433 0.000002604 -0.000000522 -0.000002722 -0.000002000 0.000001735 -0.000003770 0.000001278 0.000003788 0.000003128 -0.000004915 0.000006803 0.000000632 -0.000003232 0.000005830 0.000002442 0.000000604 0.000006223 0.000004571 0.000004527 0.000001339 0.000004935 0.000007782 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.602,-1.795,.6352;-4.3719,-.9871,-.7529;-3.7296,1.8371,-.4223;.2943,1.1557,-.2255;1.4234,-.224,1.7704;2.7823,.0719,-.0382;3.0008,.612,-1.4034;3.9231,-.649,.6048;3.282,-.5086,-2.4077;4.0781,1.6998,-1.4056;3.6031,-2.1246,.8563;4.4383,.0775,1.8496;1.6302,.208,.644;-1.0866,.877,.9607;-2.0765,-.1183,.4456;-3.2355,.1831,-.1561;2.0676,1.0831,-1.7102;4.7183,-.6151,-.1388;4.2262,-1.0187,-2.2003;2.477,-1.2475,-2.3987;3.3477,-.0849,-3.4135;4.1513,2.1362,-2.4054;5.062,1.3017,-1.1439;3.8261,2.4966,-.7014;2.8459,-2.2466,1.6314;3.2463,-2.6039,-.0589;4.5122,-2.6405,1.1792;4.6607,1.1234,1.623;5.3615,-.4013,2.1892;3.7152,.043,2.6649;-1.5529,1.8426,1.1416;-.6389,.5259,1.8912; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H16Cl3NOS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.602,-1.795,.6352;-4.3719,-.9871,-.7529;-3.7296,1.8371,-.4223;.2943,1.1557,-.2255;1.4234,-.224,1.7704;2.7823,.0719,-.0382;3.0008,.612,-1.4034;3.9231,-.649,.6048;3.282,-.5086,-2.4077;4.0781,1.6998,-1.4056;3.6031,-2.1246,.8563;4.4383,.0775,1.8496;1.6302,.208,.644;-1.0866,.877,.9607;-2.0765,-.1183,.4456;-3.2355,.1831,-.1561;2.0676,1.0831,-1.7102;4.7183,-.6151,-.1388;4.2262,-1.0187,-2.2003;2.477,-1.2475,-2.3987;3.3477,-.0849,-3.4135;4.1513,2.1362,-2.4054;5.062,1.3017,-1.1439;3.8261,2.4966,-.7014;2.8459,-2.2466,1.6314;3.2463,-2.6039,-.0589;4.5122,-2.6405,1.1792;4.6607,1.1234,1.623;5.3615,-.4013,2.1892;3.7152,.043,2.6649;-1.5529,1.8426,1.1416;-.6389,.5259,1.8912; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tri-allate CONF5 octanol 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 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 496 A 480 A 480 769 496 79 79 1665.9162622904 32 32 32 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 -0.0386049329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.201746 0.000000 4.340079 2.915053 0.000000 3.611530 5.161609 4.085857 0.000000 3.593006 6.366606 5.967318 2.676213 0.000000 4.812599 7.267340 6.757802 2.720305 2.281474 0.000000 5.579892 7.572039 6.910891 3.001336 3.641413 1.484341 0.000000 5.642805 8.412116 8.111647 4.137005 2.790652 1.494838 2.544368 0.000000 5.896427 7.845328 7.655466 4.056902 4.581685 2.490249 1.530887 3.083164 0.000000 6.974371 8.890814 7.870500 4.000723 4.564571 2.489764 1.530961 3.095601 2.552457 0.000000 5.220226 8.214786 8.431902 4.783160 3.032928 2.509621 3.599719 1.530655 3.656239 4.468519 0.000000 6.439426 9.247934 8.658592 4.758296 3.030959 2.511164 3.596404 1.530601 4.450291 3.654863 2.556024 0.000000 3.802597 6.277326 5.702496 1.854469 1.223951 1.345823 2.496711 2.448112 3.543329 3.523965 3.062374 3.058654 0.000000 2.740640 4.147777 3.133654 1.841668 2.857947 4.076107 4.729268 5.249063 5.687826 5.740256 5.568983 5.652751 2.815874 0.000000 1.752806 2.731235 2.703558 2.773810 3.743731 4.886554 5.452599 6.025146 6.083383 6.679168 6.037517 6.667231 3.726386 1.495294 0.000000 2.684607 1.736899 1.746564 3.661944 5.057878 6.019976 6.374196 7.246841 6.930077 7.572949 7.288092 7.932241 4.931144 2.519222 1.340185 0.000000 5.220139 6.831403 5.986131 2.313892 3.773307 2.080621 1.089433 3.435460 2.120113 2.124919 4.385618 4.393588 2.549402 4.138264 4.823283 5.598870 0.000000 6.475979 9.118494 8.801150 4.766069 3.828117 2.056747 2.460701 1.089255 2.687439 2.715398 2.124288 2.124086 3.290381 6.093656 6.838001 7.993782 3.518462 0.000000 6.527722 8.719133 8.637785 4.907950 4.924772 2.819377 2.190007 2.845500 1.093071 2.836149 3.309641 4.200936 4.041556 6.466229 6.894640 7.829451 3.052465 2.157475 0.000000 5.112990 7.048636 7.207094 3.906741 4.420304 2.721463 2.173277 3.386843 1.092793 3.498104 3.554213 4.863199 3.477678 5.338452 5.486324 6.301461 2.464450 3.245159 1.775303 0.000000 6.619387 8.214925 7.920179 4.585398 5.531263 3.425925 2.155601 4.098277 1.093358 2.783917 4.738819 5.377330 4.415795 6.302595 6.657038 7.349909 2.429862 3.589321 1.765131 1.771916 0.000000 7.602694 9.226641 8.132091 4.537671 5.518137 3.426302 2.156632 4.107450 2.784044 1.093375 5.393863 4.735605 4.401500 6.352397 7.210920 7.964874 2.436110 3.609527 3.162481 3.775380 2.568153 0.000000 7.560619 9.715345 8.837311 4.857521 4.905080 2.816323 2.188936 2.856582 2.835932 1.093183 4.227067 3.293713 4.021117 6.512655 7.449861 8.430554 3.055303 2.191374 2.682986 3.841253 3.164204 1.765553 0.000000 7.047642 8.907632 7.589564 3.807708 4.391435 2.721901 2.173889 3.407437 3.498456 1.092866 4.881761 3.568530 3.445257 5.433314 6.557027 7.450909 2.471537 3.285600 3.842444 4.326688 3.774765 1.771858 1.775116 0.000000 4.580458 7.704995 8.008163 4.640518 2.476618 2.857767 4.171994 2.183213 4.418703 5.129865 1.090389 2.825697 2.911664 5.066686 5.492358 6.788364 4.781064 3.049810 4.253749 4.168446 5.511379 6.099915 5.020261 5.375937 0.000000 4.964098 7.818663 8.277469 4.782948 3.511838 2.715802 3.494305 2.172596 3.147751 4.585563 1.093012 3.500447 3.318536 5.650695 5.896176 7.056210 4.208310 2.475649 2.838752 2.811802 4.196278 5.366010 4.441542 5.173440 1.773429 0.000000 6.196342 9.240819 9.515227 5.845920 3.966021 3.439668 4.419601 2.154705 4.350166 5.070257 1.094027 2.800371 4.087279 6.615654 7.092996 8.353568 5.309373 2.425238 3.759319 4.345553 5.383257 5.983004 4.608600 5.513333 1.770905 1.771106 0.000000 6.979546 9.575238 8.665369 4.741686 3.509582 2.719106 3.489428 2.173087 4.561923 3.137583 3.500814 1.093029 3.313563 5.790545 6.951088 8.148525 4.223308 2.475816 4.403973 5.154087 5.343266 4.184955 2.801568 2.825796 3.827557 4.326925 3.792837 0.000000 7.269648 10.185103 9.719922 5.825069 3.964250 3.440518 4.416611 2.154213 5.046510 4.357091 2.799716 1.093989 4.084201 6.687355 7.644852 8.930254 5.315862 2.424645 4.575731 5.485040 5.961991 5.386449 3.754884 4.371545 3.169300 3.792066 2.599113 1.770940 0.000000 5.980871 8.839823 8.256768 4.614718 2.474649 2.859728 4.169615 2.183195 5.120919 4.409792 2.825259 1.090350 2.908303 5.163053 6.204457 7.502647 4.789409 3.049644 5.005857 5.370247 6.090882 5.502792 4.231477 4.167120 2.658200 3.826921 3.169147 1.773923 1.770290 0.000000 3.672975 4.420691 2.680250 2.398493 3.677570 4.829196 5.359736 6.040089 6.442191 6.181915 6.511816 6.285764 3.612707 1.087416 2.145612 2.696102 4.670876 6.856206 7.263138 6.190524 6.962754 6.723511 7.019400 5.723460 6.025839 6.651650 7.542170 6.273524 7.344426 5.771640 0.000000 2.809181 4.818175 4.077212 2.397505 2.197744 3.953919 4.910097 4.883366 5.909700 5.873418 5.107884 5.097124 2.608741 1.090623 2.138083 3.324314 4.539340 5.841473 6.541835 5.590836 6.663802 6.633317 6.504890 5.526484 4.460732 5.356607 6.088235 5.339892 6.078899 4.448606 1.769471 0.000000 C10H16Cl3NOS 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7216,1.9337,.3853;-4.5512,.608,1.0831;-3.9528,-1.6323,-.6835;.0878,-1.0874,-.4162;1.3092,1.1007,-1.3555;2.6011,-.1543,.0449;2.7634,-1.3427,.9193;3.7764,.7584,-.0971;3.0326,-.9345,2.37;3.8189,-2.3024,.3636;3.4934,2.1531,.4667;4.3187,.7846,-1.5282;1.47,.1309,-.6264;-1.2472,-.1759,-1.2987;-2.2343,.4284,-.352;-3.4183,-.1063,-.0228;1.8116,-1.8727,.9126;4.5456,.3087,.5295;3.9929,-.4244,2.4818;2.2427,-.2761,2.7399;3.0566,-1.8286,2.9989;3.8504,-3.2044,.9808;4.8185,-1.8598,.3708;3.5753,-2.5961,-.6605;2.765,2.6928,-.1391;3.1156,2.0866,1.4902;4.4225,2.7304,.4831;4.5132,-.2294,-1.8869;5.2617,1.3388,-1.5454;3.624,1.2703,-2.2139;-1.7257,-.8826,-1.9725;-.762,.5993,-1.8929; 0.6359314 0.1611324 0.1498571 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= 480 RedAO= T EigKep= 5.14D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 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= 485 485 485 485 485 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2299.75950304410 -2299.75950304 1 2.293561105296e+03 -8.771701146093e+03 2.512506082072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415076062 LenY= 1414829550 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. PT245.300S 2024-09-11T23:30:53.000 -101.58403 -101.58310 -101.57167 -88.86163 -19.10818 -14.35178 -10.30485 -10.30305 -10.26797 -10.22113 -10.21818 -10.21242 -10.15936 -10.15913 -10.15339 -10.15303 -9.49832 -9.49740 -9.48625 -7.94790 -7.26339 -7.26247 -7.25287 -7.25261 -7.25207 -7.25155 -7.25108 -7.24113 -7.24041 -5.91167 -5.90780 -5.90201 -1.06093 -0.94956 -0.94583 -0.88678 -0.85621 -0.80852 -0.79472 -0.77411 -0.74156 -0.69371 -0.68341 -0.67840 -0.62543 -0.61257 -0.55679 -0.52229 -0.51724 -0.50719 -0.49813 -0.47489 -0.46178 -0.45917 -0.44438 -0.43512 -0.43199 -0.42414 -0.41025 -0.40851 -0.40481 -0.39715 -0.38420 -0.37835 -0.37579 -0.36267 -0.36237 -0.35779 -0.35658 -0.34571 -0.34425 -0.34369 -0.33919 -0.32927 -0.31803 -0.27285 -0.26806 -0.26068 -0.24808 -0.04305 -0.02607 -0.02127 -0.00259 0.00712 0.00966 0.01795 0.02487 0.02716 0.02828 0.03239 0.03717 0.04297 0.04716 0.04947 0.05222 0.06175 0.06293 0.06664 0.07435 0.07672 0.07918 0.08111 0.08202 0.08392 0.08478 0.09152 0.09925 0.10054 0.10504 0.10629 0.11468 0.11806 0.12222 0.12323 0.12598 0.13053 0.13269 0.13476 0.13807 0.14421 0.14665 0.14875 0.15198 0.15859 0.15997 0.16856 0.17443 0.17559 0.17741 0.18426 0.18542 0.18773 0.19500 0.19863 0.20046 0.20180 0.20483 0.20840 0.21209 0.21763 0.22044 0.22378 0.22565 0.23224 0.23394 0.23623 0.23915 0.24322 0.24810 0.25274 0.25400 0.25656 0.26500 0.26639 0.27004 0.27770 0.28550 0.28792 0.29467 0.29654 0.30278 0.30618 0.31280 0.32125 0.32695 0.32850 0.34231 0.34624 0.35272 0.36325 0.36772 0.37255 0.39094 0.39929 0.40198 0.41084 0.41596 0.42436 0.42523 0.43355 0.43862 0.44521 0.45159 0.45854 0.46658 0.47035 0.47428 0.47826 0.49013 0.49951 0.50509 0.51146 0.51288 0.51883 0.52198 0.53320 0.53934 0.55088 0.55698 0.56313 0.56553 0.56833 0.58058 0.59040 0.59603 0.60123 0.61170 0.61433 0.63223 0.63392 0.64396 0.65636 0.65918 0.66731 0.67123 0.67838 0.68518 0.69134 0.69770 0.70745 0.70944 0.71351 0.72318 0.73452 0.73836 0.74608 0.74909 0.75277 0.76581 0.77580 0.77752 0.78437 0.79234 0.79500 0.80823 0.81239 0.82395 0.84013 0.84687 0.84980 0.86746 0.87384 0.87884 0.88568 0.88943 0.89159 0.90454 0.91313 0.91468 0.92577 0.94196 0.94838 0.96052 0.97024 0.97110 0.97589 0.98779 1.00015 1.00826 1.02277 1.03525 1.05320 1.05997 1.06502 1.08499 1.10091 1.11115 1.13772 1.14362 1.15495 1.17275 1.19208 1.19631 1.22293 1.24836 1.25193 1.26715 1.27231 1.29090 1.29830 1.30305 1.32116 1.34207 1.36452 1.39382 1.40526 1.42029 1.43958 1.45668 1.46620 1.47866 1.49115 1.49822 1.50218 1.51656 1.53636 1.54244 1.54685 1.55782 1.57427 1.58532 1.58877 1.59419 1.59688 1.61546 1.62531 1.63213 1.63645 1.64484 1.64981 1.65920 1.67248 1.67585 1.67950 1.69623 1.70887 1.72261 1.73840 1.75013 1.78037 1.78131 1.78749 1.80027 1.81053 1.81388 1.81569 1.82686 1.83239 1.84201 1.86658 1.88136 1.89335 1.90371 1.94561 1.95670 1.96135 1.97727 1.99057 2.00650 2.03274 2.05952 2.06735 2.10112 2.11797 2.11892 2.13637 2.14803 2.16890 2.17301 2.19553 2.21424 2.21527 2.23724 2.23793 2.26489 2.26795 2.29697 2.30709 2.31740 2.33096 2.34160 2.34631 2.36050 2.38540 2.41236 2.44329 2.44746 2.45318 2.46383 2.48111 2.48976 2.49535 2.50752 2.51476 2.52397 2.52973 2.53297 2.53477 2.53826 2.55059 2.58733 2.59450 2.59960 2.61054 2.61727 2.63234 2.65403 2.66642 2.67169 2.68117 2.68802 2.70507 2.71527 2.72996 2.74260 2.74697 2.76784 2.78007 2.79223 2.83102 2.85342 2.87412 2.89231 2.91143 2.91272 2.92683 2.94924 2.95684 2.96706 2.96811 2.99225 3.05733 3.08622 3.12081 3.14639 3.16065 3.20818 3.24929 3.27620 3.35450 3.38000 3.39373 3.47253 3.49784 3.52629 3.65022 3.71067 3.77648 3.78875 3.79203 3.79936 3.81178 3.84895 3.85845 3.86441 3.87814 4.01102 4.02106 4.08660 4.09121 4.14976 4.29867 4.33553 4.86099 4.92249 5.09167 5.29443 5.77019 7.98095 9.71056 9.77500 9.80027 17.35530 17.48512 17.54888 23.35677 23.78430 23.85815 23.86721 23.89097 23.97221 23.98697 23.99583 24.00807 24.06148 25.78997 25.82765 25.91076 25.92052 25.99204 26.16578 26.42080 26.46454 26.69598 35.56358 49.99841 189.16048 215.70057 215.76760 215.79580 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 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.472942 0.466950 0.586506 0.114289 -0.335347 0.473262 -0.129577 -0.164797 -0.510570 -0.563719 -0.481237 -0.465753 -0.336046 -1.038884 0.075556 -0.934941 0.164262 0.183385 0.164423 0.164141 0.164564 0.165376 0.164736 0.165487 0.170286 0.151546 0.155076 0.149813 0.155144 0.168604 0.242578 0.241943 -0.00000 4.5563 -2.5070 1.4322 5.3940 -112.2398 -127.6817 -125.7016 -2.5774 9.0551 1.7261 9.6346 -5.8074 -3.8272 -2.5774 9.0551 1.7261 81.0396 -4.7233 3.8002 -0.3276 -2.8056 12.0154 -13.9744 -5.8966 8.5438 -5.5751 -7110.4831 -1442.4311 -917.2648 19.2935 8.9027 3.9105 8.3435 6.5753 13.1242 -1430.0156 -1360.8355 -389.1984 12.5804 19.0929 -16.4229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction tri-allate CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2299.759503 RMSD=1.206e-09 Dipole=1.8349695,0.5024582,-0.9402495 Quadrupole=7.5180553,-2.6702162,-4.8478391,-2.1809453,-6.3003405,1.2802734 PG=C01 [X(C10H16Cl3N1O1S1)] 0 -1.6020405457 -1.7949578205 0.6351679023 0 -4.3718555512 -0.9870605358 -0.7528534643 0 -3.7295620411 1.8370746513 -0.42231758 0 0.2942701968 1.1556958762 -0.2255265427 0 1.423388106 -0.2240303665 1.7703605151 0 2.7823112887 0.0718988784 -0.0381959077 0 3.0007572001 0.6120480084 -1.4034017708 0 3.9230979715 -0.6490212279 0.60478201 0 3.2820100645 -0.5085994147 -2.4077234403 0 4.0780659686 1.6998173053 -1.4056125533 0 3.6030748496 -2.1245704619 0.8562683117 0 4.4382723147 0.0774803791 1.8495828984 0 1.6302473791 0.2080344795 0.6440461444 0 -1.0866092809 0.8770147348 0.9607482998 0 -2.0765149915 -0.1182757433 0.4455904071 0 -3.2354813812 0.1831391468 -0.1561076391 0 2.0675580878 1.0830832142 -1.7102057856 0 4.7183314245 -0.6150586273 -0.1388080585 0 4.2262405855 -1.0186942072 -2.2002699221 0 2.4769727701 -1.2475390885 -2.3987493915 0 3.3477330672 -0.0848937628 -3.4134999911 0 4.1513431303 2.1362361114 -2.4054319128 0 5.0619521396 1.3016674284 -1.1438991107 0 3.8261363713 2.4966416125 -0.7013692447 0 2.8459070191 -2.2465912777 1.6313525349 0 3.2462677964 -2.6038990007 -0.0589407182 0 4.5121929077 -2.6404528826 1.1791688114 0 4.66065705 1.1233946584 1.6230421803 0 5.3614653304 -0.4012606584 2.1891894022 0 3.7151825482 0.0429666195 2.664943154 0 -1.5528780613 1.8426072685 1.1415735678 0 -0.6389196045 0.5258799124 1.8911975912 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H16Cl3NOS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.602,-1.795,.6352;-4.3719,-.9871,-.7529;-3.7296,1.8371,-.4223;.2943,1.1557,-.2255;1.4234,-.224,1.7704;2.7823,.0719,-.0382;3.0008,.612,-1.4034;3.9231,-.649,.6048;3.282,-.5086,-2.4077;4.0781,1.6998,-1.4056;3.6031,-2.1246,.8563;4.4383,.0775,1.8496;1.6302,.208,.644;-1.0866,.877,.9607;-2.0765,-.1183,.4456;-3.2355,.1831,-.1561;2.0676,1.0831,-1.7102;4.7183,-.6151,-.1388;4.2262,-1.0187,-2.2003;2.477,-1.2475,-2.3987;3.3477,-.0849,-3.4135;4.1513,2.1362,-2.4054;5.062,1.3017,-1.1439;3.8261,2.4966,-.7014;2.8459,-2.2466,1.6314;3.2463,-2.6039,-.0589;4.5122,-2.6405,1.1792;4.6607,1.1234,1.623;5.3615,-.4013,2.1892;3.7152,.043,2.6649;-1.5529,1.8426,1.1416;-.6389,.5259,1.8912; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 tri-allate CONF5 octanol 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 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 496 A 480 A 480 769 496 79 79 1665.9162622904 32 32 32 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 -0.0386049329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.201746 0.000000 4.340079 2.915053 0.000000 3.611530 5.161609 4.085857 0.000000 3.593006 6.366606 5.967318 2.676213 0.000000 4.812599 7.267340 6.757802 2.720305 2.281474 0.000000 5.579892 7.572039 6.910891 3.001336 3.641413 1.484341 0.000000 5.642805 8.412116 8.111647 4.137005 2.790652 1.494838 2.544368 0.000000 5.896427 7.845328 7.655466 4.056902 4.581685 2.490249 1.530887 3.083164 0.000000 6.974371 8.890814 7.870500 4.000723 4.564571 2.489764 1.530961 3.095601 2.552457 0.000000 5.220226 8.214786 8.431902 4.783160 3.032928 2.509621 3.599719 1.530655 3.656239 4.468519 0.000000 6.439426 9.247934 8.658592 4.758296 3.030959 2.511164 3.596404 1.530601 4.450291 3.654863 2.556024 0.000000 3.802597 6.277326 5.702496 1.854469 1.223951 1.345823 2.496711 2.448112 3.543329 3.523965 3.062374 3.058654 0.000000 2.740640 4.147777 3.133654 1.841668 2.857947 4.076107 4.729268 5.249063 5.687826 5.740256 5.568983 5.652751 2.815874 0.000000 1.752806 2.731235 2.703558 2.773810 3.743731 4.886554 5.452599 6.025146 6.083383 6.679168 6.037517 6.667231 3.726386 1.495294 0.000000 2.684607 1.736899 1.746564 3.661944 5.057878 6.019976 6.374196 7.246841 6.930077 7.572949 7.288092 7.932241 4.931144 2.519222 1.340185 0.000000 5.220139 6.831403 5.986131 2.313892 3.773307 2.080621 1.089433 3.435460 2.120113 2.124919 4.385618 4.393588 2.549402 4.138264 4.823283 5.598870 0.000000 6.475979 9.118494 8.801150 4.766069 3.828117 2.056747 2.460701 1.089255 2.687439 2.715398 2.124288 2.124086 3.290381 6.093656 6.838001 7.993782 3.518462 0.000000 6.527722 8.719133 8.637785 4.907950 4.924772 2.819377 2.190007 2.845500 1.093071 2.836149 3.309641 4.200936 4.041556 6.466229 6.894640 7.829451 3.052465 2.157475 0.000000 5.112990 7.048636 7.207094 3.906741 4.420304 2.721463 2.173277 3.386843 1.092793 3.498104 3.554213 4.863199 3.477678 5.338452 5.486324 6.301461 2.464450 3.245159 1.775303 0.000000 6.619387 8.214925 7.920179 4.585398 5.531263 3.425925 2.155601 4.098277 1.093358 2.783917 4.738819 5.377330 4.415795 6.302595 6.657038 7.349909 2.429862 3.589321 1.765131 1.771916 0.000000 7.602694 9.226641 8.132091 4.537671 5.518137 3.426302 2.156632 4.107450 2.784044 1.093375 5.393863 4.735605 4.401500 6.352397 7.210920 7.964874 2.436110 3.609527 3.162481 3.775380 2.568153 0.000000 7.560619 9.715345 8.837311 4.857521 4.905080 2.816323 2.188936 2.856582 2.835932 1.093183 4.227067 3.293713 4.021117 6.512655 7.449861 8.430554 3.055303 2.191374 2.682986 3.841253 3.164204 1.765553 0.000000 7.047642 8.907632 7.589564 3.807708 4.391435 2.721901 2.173889 3.407437 3.498456 1.092866 4.881761 3.568530 3.445257 5.433314 6.557027 7.450909 2.471537 3.285600 3.842444 4.326688 3.774765 1.771858 1.775116 0.000000 4.580458 7.704995 8.008163 4.640518 2.476618 2.857767 4.171994 2.183213 4.418703 5.129865 1.090389 2.825697 2.911664 5.066686 5.492358 6.788364 4.781064 3.049810 4.253749 4.168446 5.511379 6.099915 5.020261 5.375937 0.000000 4.964098 7.818663 8.277469 4.782948 3.511838 2.715802 3.494305 2.172596 3.147751 4.585563 1.093012 3.500447 3.318536 5.650695 5.896176 7.056210 4.208310 2.475649 2.838752 2.811802 4.196278 5.366010 4.441542 5.173440 1.773429 0.000000 6.196342 9.240819 9.515227 5.845920 3.966021 3.439668 4.419601 2.154705 4.350166 5.070257 1.094027 2.800371 4.087279 6.615654 7.092996 8.353568 5.309373 2.425238 3.759319 4.345553 5.383257 5.983004 4.608600 5.513333 1.770905 1.771106 0.000000 6.979546 9.575238 8.665369 4.741686 3.509582 2.719106 3.489428 2.173087 4.561923 3.137583 3.500814 1.093029 3.313563 5.790545 6.951088 8.148525 4.223308 2.475816 4.403973 5.154087 5.343266 4.184955 2.801568 2.825796 3.827557 4.326925 3.792837 0.000000 7.269648 10.185103 9.719922 5.825069 3.964250 3.440518 4.416611 2.154213 5.046510 4.357091 2.799716 1.093989 4.084201 6.687355 7.644852 8.930254 5.315862 2.424645 4.575731 5.485040 5.961991 5.386449 3.754884 4.371545 3.169300 3.792066 2.599113 1.770940 0.000000 5.980871 8.839823 8.256768 4.614718 2.474649 2.859728 4.169615 2.183195 5.120919 4.409792 2.825259 1.090350 2.908303 5.163053 6.204457 7.502647 4.789409 3.049644 5.005857 5.370247 6.090882 5.502792 4.231477 4.167120 2.658200 3.826921 3.169147 1.773923 1.770290 0.000000 3.672975 4.420691 2.680250 2.398493 3.677570 4.829196 5.359736 6.040089 6.442191 6.181915 6.511816 6.285764 3.612707 1.087416 2.145612 2.696102 4.670876 6.856206 7.263138 6.190524 6.962754 6.723511 7.019400 5.723460 6.025839 6.651650 7.542170 6.273524 7.344426 5.771640 0.000000 2.809181 4.818175 4.077212 2.397505 2.197744 3.953919 4.910097 4.883366 5.909700 5.873418 5.107884 5.097124 2.608741 1.090623 2.138083 3.324314 4.539340 5.841473 6.541835 5.590836 6.663802 6.633317 6.504890 5.526484 4.460732 5.356607 6.088235 5.339892 6.078899 4.448606 1.769471 0.000000 C10H16Cl3NOS 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7216,1.9337,.3853;-4.5512,.608,1.0831;-3.9528,-1.6323,-.6835;.0878,-1.0874,-.4162;1.3092,1.1007,-1.3555;2.6011,-.1543,.0449;2.7634,-1.3427,.9193;3.7764,.7584,-.0971;3.0326,-.9345,2.37;3.8189,-2.3024,.3636;3.4934,2.1531,.4667;4.3187,.7846,-1.5282;1.47,.1309,-.6264;-1.2472,-.1759,-1.2987;-2.2343,.4284,-.352;-3.4183,-.1063,-.0228;1.8116,-1.8727,.9126;4.5456,.3087,.5295;3.9929,-.4244,2.4818;2.2427,-.2761,2.7399;3.0566,-1.8286,2.9989;3.8504,-3.2044,.9808;4.8185,-1.8598,.3708;3.5753,-2.5961,-.6605;2.765,2.6928,-.1391;3.1156,2.0866,1.4902;4.4225,2.7304,.4831;4.5132,-.2294,-1.8869;5.2617,1.3388,-1.5454;3.624,1.2703,-2.2139;-1.7257,-.8826,-1.9725;-.762,.5993,-1.8929; 0.6359314 0.1611324 0.1498571 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= 480 RedAO= T EigKep= 5.14D-06 NBF= 480 NBsUse= 480 1.00D-06 EigRej= -1.00D+00 NBFU= 480 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= 485 485 485 485 485 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2299.75950304410 -2299.75950304 1 2.293561105296e+03 -8.771701146093e+03 2.512506082072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415076062 LenY= 1414829550 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 4.7757 259.62 0.0599 0.000 77 80 0.22918 79 80 0.66026 -2299.58399987 2 Singlet-A 5.0990 243.15 0.0000 0.000 77 81 0.12927 78 81 0.49138 78 82 0.13909 79 81 -0.44141 79 82 -0.11171 3 Singlet-A 5.3563 231.47 0.0003 0.000 77 80 0.36746 78 80 -0.20392 78 82 0.37593 79 80 -0.12462 79 81 0.14884 79 82 -0.34801 4 Singlet-A 5.3623 231.22 0.0050 0.000 77 80 0.42541 78 80 -0.32936 78 82 -0.30230 79 80 -0.11440 79 81 -0.10180 79 82 0.27115 5 Singlet-A 5.4594 227.10 0.0013 0.000 76 80 0.68504 6 Singlet-A 5.4681 226.74 0.0045 0.000 77 81 0.26940 78 81 0.39006 79 81 0.47392 79 82 0.16203 7 Singlet-A 5.6076 221.10 0.4813 0.000 77 80 0.33099 78 80 0.52113 79 80 -0.13941 79 81 -0.15219 79 82 0.15140 79 83 -0.10717 8 Singlet-A 5.7098 217.14 0.1253 0.000 77 82 0.20430 78 80 -0.20203 78 82 0.35224 79 82 0.42961 79 83 -0.24717 9 Singlet-A 5.8072 213.50 0.0104 0.000 77 82 0.10453 77 83 0.12600 78 82 0.18617 79 82 0.20739 79 83 0.56572 79 85 0.13364 79 87 0.16282 10 Singlet-A 5.9234 209.31 0.0027 0.000 77 81 0.61740 77 82 0.13334 78 81 -0.27630 79 81 -0.12049 PT9411.800S 2024-09-11T23:50:51.000 -101.58403 -101.58310 -101.57167 -88.86163 -19.10818 -14.35178 -10.30485 -10.30305 -10.26797 -10.22113 -10.21818 -10.21242 -10.15936 -10.15913 -10.15339 -10.15303 -9.49832 -9.49740 -9.48625 -7.94790 -7.26339 -7.26247 -7.25287 -7.25261 -7.25207 -7.25155 -7.25108 -7.24113 -7.24041 -5.91167 -5.90780 -5.90201 -1.06093 -0.94956 -0.94583 -0.88678 -0.85621 -0.80852 -0.79472 -0.77411 -0.74156 -0.69371 -0.68341 -0.67840 -0.62543 -0.61257 -0.55679 -0.52229 -0.51724 -0.50719 -0.49813 -0.47489 -0.46178 -0.45917 -0.44438 -0.43512 -0.43199 -0.42414 -0.41025 -0.40851 -0.40481 -0.39715 -0.38420 -0.37835 -0.37579 -0.36267 -0.36237 -0.35779 -0.35658 -0.34571 -0.34425 -0.34369 -0.33919 -0.32927 -0.31803 -0.27285 -0.26806 -0.26068 -0.24808 -0.04305 -0.02607 -0.02127 -0.00259 0.00712 0.00966 0.01795 0.02487 0.02716 0.02828 0.03239 0.03717 0.04297 0.04716 0.04947 0.05222 0.06175 0.06293 0.06664 0.07435 0.07672 0.07918 0.08111 0.08202 0.08392 0.08478 0.09152 0.09925 0.10054 0.10504 0.10629 0.11468 0.11806 0.12222 0.12323 0.12598 0.13053 0.13269 0.13476 0.13807 0.14421 0.14665 0.14875 0.15198 0.15859 0.15997 0.16856 0.17443 0.17559 0.17741 0.18426 0.18542 0.18773 0.19500 0.19863 0.20046 0.20180 0.20483 0.20840 0.21209 0.21763 0.22044 0.22378 0.22565 0.23224 0.23394 0.23623 0.23915 0.24322 0.24810 0.25274 0.25400 0.25656 0.26500 0.26639 0.27004 0.27770 0.28550 0.28792 0.29467 0.29654 0.30278 0.30618 0.31280 0.32125 0.32695 0.32850 0.34231 0.34624 0.35272 0.36325 0.36772 0.37255 0.39094 0.39929 0.40198 0.41084 0.41596 0.42436 0.42523 0.43355 0.43862 0.44521 0.45159 0.45854 0.46658 0.47035 0.47428 0.47826 0.49013 0.49951 0.50509 0.51146 0.51288 0.51883 0.52198 0.53320 0.53934 0.55088 0.55698 0.56313 0.56553 0.56833 0.58058 0.59040 0.59603 0.60123 0.61170 0.61433 0.63223 0.63392 0.64396 0.65636 0.65918 0.66731 0.67123 0.67838 0.68518 0.69134 0.69770 0.70745 0.70944 0.71351 0.72318 0.73452 0.73836 0.74608 0.74909 0.75277 0.76581 0.77580 0.77752 0.78437 0.79234 0.79500 0.80823 0.81239 0.82395 0.84013 0.84687 0.84980 0.86746 0.87384 0.87884 0.88568 0.88943 0.89159 0.90454 0.91313 0.91468 0.92577 0.94196 0.94838 0.96052 0.97024 0.97110 0.97589 0.98779 1.00015 1.00826 1.02277 1.03525 1.05320 1.05997 1.06502 1.08499 1.10091 1.11115 1.13772 1.14362 1.15495 1.17275 1.19208 1.19631 1.22293 1.24836 1.25193 1.26715 1.27231 1.29090 1.29830 1.30305 1.32116 1.34207 1.36452 1.39382 1.40526 1.42029 1.43958 1.45668 1.46620 1.47866 1.49115 1.49822 1.50218 1.51656 1.53636 1.54244 1.54685 1.55782 1.57427 1.58532 1.58877 1.59419 1.59688 1.61546 1.62531 1.63213 1.63645 1.64484 1.64981 1.65920 1.67248 1.67585 1.67950 1.69623 1.70887 1.72261 1.73840 1.75013 1.78037 1.78131 1.78749 1.80027 1.81053 1.81388 1.81569 1.82686 1.83239 1.84201 1.86658 1.88136 1.89335 1.90371 1.94561 1.95670 1.96135 1.97727 1.99057 2.00650 2.03274 2.05952 2.06735 2.10112 2.11797 2.11892 2.13637 2.14803 2.16890 2.17301 2.19553 2.21424 2.21527 2.23724 2.23793 2.26489 2.26795 2.29697 2.30709 2.31740 2.33096 2.34160 2.34631 2.36050 2.38540 2.41236 2.44329 2.44746 2.45318 2.46383 2.48111 2.48976 2.49535 2.50752 2.51476 2.52397 2.52973 2.53297 2.53477 2.53826 2.55059 2.58733 2.59450 2.59960 2.61054 2.61727 2.63234 2.65403 2.66642 2.67169 2.68117 2.68802 2.70507 2.71527 2.72996 2.74260 2.74697 2.76784 2.78007 2.79223 2.83102 2.85342 2.87412 2.89231 2.91143 2.91272 2.92683 2.94924 2.95684 2.96706 2.96811 2.99225 3.05733 3.08622 3.12081 3.14639 3.16065 3.20818 3.24929 3.27620 3.35450 3.38000 3.39373 3.47253 3.49784 3.52629 3.65022 3.71067 3.77648 3.78875 3.79203 3.79936 3.81178 3.84895 3.85845 3.86441 3.87814 4.01102 4.02106 4.08660 4.09121 4.14976 4.29867 4.33553 4.86099 4.92249 5.09167 5.29443 5.77019 7.98095 9.71056 9.77500 9.80027 17.35530 17.48512 17.54888 23.35677 23.78430 23.85815 23.86721 23.89097 23.97221 23.98697 23.99583 24.00807 24.06148 25.78997 25.82765 25.91076 25.92052 25.99204 26.16578 26.42080 26.46454 26.69598 35.56358 49.99841 189.16048 215.70057 215.76760 215.79580 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 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.472942 0.466950 0.586506 0.114289 -0.335347 0.473262 -0.129577 -0.164797 -0.510570 -0.563719 -0.481237 -0.465753 -0.336046 -1.038884 0.075556 -0.934941 0.164262 0.183385 0.164423 0.164141 0.164564 0.165376 0.164736 0.165487 0.170286 0.151546 0.155076 0.149813 0.155144 0.168604 0.242578 0.241943 -0.00000 4.5563 -2.5070 1.4322 5.3940 -112.2398 -127.6817 -125.7016 -2.5774 9.0551 1.7261 9.6346 -5.8074 -3.8272 -2.5774 9.0551 1.7261 81.0396 -4.7233 3.8002 -0.3276 -2.8056 12.0154 -13.9744 -5.8966 8.5438 -5.5751 -7110.4831 -1442.4311 -917.2648 19.2935 8.9027 3.9105 8.3435 6.5753 13.1242 -1430.0156 -1360.8355 -389.1984 12.5804 19.0929 -16.4229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum tri-allate CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2299.759503 RMSD=1.376e-09 PG=C01 [X(C10H16Cl3N1O1S1)] 0 -1.6020405457 -1.7949578205 0.6351679023 0 -4.3718555512 -0.9870605358 -0.7528534643 0 -3.7295620411 1.8370746513 -0.42231758 0 0.2942701968 1.1556958762 -0.2255265427 0 1.423388106 -0.2240303665 1.7703605151 0 2.7823112887 0.0718988784 -0.0381959077 0 3.0007572001 0.6120480084 -1.4034017708 0 3.9230979715 -0.6490212279 0.60478201 0 3.2820100645 -0.5085994147 -2.4077234403 0 4.0780659686 1.6998173053 -1.4056125533 0 3.6030748496 -2.1245704619 0.8562683117 0 4.4382723147 0.0774803791 1.8495828984 0 1.6302473791 0.2080344795 0.6440461444 0 -1.0866092809 0.8770147348 0.9607482998 0 -2.0765149915 -0.1182757433 0.4455904071 0 -3.2354813812 0.1831391468 -0.1561076391 0 2.0675580878 1.0830832142 -1.7102057856 0 4.7183314245 -0.6150586273 -0.1388080585 0 4.2262405855 -1.0186942072 -2.2002699221 0 2.4769727701 -1.2475390885 -2.3987493915 0 3.3477330672 -0.0848937628 -3.4134999911 0 4.1513431303 2.1362361114 -2.4054319128 0 5.0619521396 1.3016674284 -1.1438991107 0 3.8261363713 2.4966416125 -0.7013692447 0 2.8459070191 -2.2465912777 1.6313525349 0 3.2462677964 -2.6038990007 -0.0589407182 0 4.5121929077 -2.6404528826 1.1791688114 0 4.66065705 1.1233946584 1.6230421803 0 5.3614653304 -0.4012606584 2.1891894022 0 3.7151825482 0.0429666195 2.664943154 0 -1.5528780613 1.8426072685 1.1415735678 0 -0.6389196045 0.5258799124 1.8911975912 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H16Cl3NOS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.602,-1.795,.6352;-4.3719,-.9871,-.7529;-3.7296,1.8371,-.4223;.2943,1.1557,-.2255;1.4234,-.224,1.7704;2.7823,.0719,-.0382;3.0008,.612,-1.4034;3.9231,-.649,.6048;3.282,-.5086,-2.4077;4.0781,1.6998,-1.4056;3.6031,-2.1246,.8563;4.4383,.0775,1.8496;1.6302,.208,.644;-1.0866,.877,.9607;-2.0765,-.1183,.4456;-3.2355,.1831,-.1561;2.0676,1.0831,-1.7102;4.7183,-.6151,-.1388;4.2262,-1.0187,-2.2003;2.477,-1.2475,-2.3987;3.3477,-.0849,-3.4135;4.1513,2.1362,-2.4054;5.062,1.3017,-1.1439;3.8261,2.4966,-.7014;2.8459,-2.2466,1.6314;3.2463,-2.6039,-.0589;4.5122,-2.6405,1.1792;4.6607,1.1234,1.623;5.3615,-.4013,2.1892;3.7152,.043,2.6649;-1.5529,1.8426,1.1416;-.6389,.5259,1.8912; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tri-allate CONF5 octanol 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 31 32 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 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 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 896 A 800 A 800 1169 896 79 79 1665.9162622904 32 32 32 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 -0.0386049329 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.201746 0.000000 4.340079 2.915053 0.000000 3.611530 5.161609 4.085857 0.000000 3.593006 6.366606 5.967318 2.676213 0.000000 4.812599 7.267340 6.757802 2.720305 2.281474 0.000000 5.579892 7.572039 6.910891 3.001336 3.641413 1.484341 0.000000 5.642805 8.412116 8.111647 4.137005 2.790652 1.494838 2.544368 0.000000 5.896427 7.845328 7.655466 4.056902 4.581685 2.490249 1.530887 3.083164 0.000000 6.974371 8.890814 7.870500 4.000723 4.564571 2.489764 1.530961 3.095601 2.552457 0.000000 5.220226 8.214786 8.431902 4.783160 3.032928 2.509621 3.599719 1.530655 3.656239 4.468519 0.000000 6.439426 9.247934 8.658592 4.758296 3.030959 2.511164 3.596404 1.530601 4.450291 3.654863 2.556024 0.000000 3.802597 6.277326 5.702496 1.854469 1.223951 1.345823 2.496711 2.448112 3.543329 3.523965 3.062374 3.058654 0.000000 2.740640 4.147777 3.133654 1.841668 2.857947 4.076107 4.729268 5.249063 5.687826 5.740256 5.568983 5.652751 2.815874 0.000000 1.752806 2.731235 2.703558 2.773810 3.743731 4.886554 5.452599 6.025146 6.083383 6.679168 6.037517 6.667231 3.726386 1.495294 0.000000 2.684607 1.736899 1.746564 3.661944 5.057878 6.019976 6.374196 7.246841 6.930077 7.572949 7.288092 7.932241 4.931144 2.519222 1.340185 0.000000 5.220139 6.831403 5.986131 2.313892 3.773307 2.080621 1.089433 3.435460 2.120113 2.124919 4.385618 4.393588 2.549402 4.138264 4.823283 5.598870 0.000000 6.475979 9.118494 8.801150 4.766069 3.828117 2.056747 2.460701 1.089255 2.687439 2.715398 2.124288 2.124086 3.290381 6.093656 6.838001 7.993782 3.518462 0.000000 6.527722 8.719133 8.637785 4.907950 4.924772 2.819377 2.190007 2.845500 1.093071 2.836149 3.309641 4.200936 4.041556 6.466229 6.894640 7.829451 3.052465 2.157475 0.000000 5.112990 7.048636 7.207094 3.906741 4.420304 2.721463 2.173277 3.386843 1.092793 3.498104 3.554213 4.863199 3.477678 5.338452 5.486324 6.301461 2.464450 3.245159 1.775303 0.000000 6.619387 8.214925 7.920179 4.585398 5.531263 3.425925 2.155601 4.098277 1.093358 2.783917 4.738819 5.377330 4.415795 6.302595 6.657038 7.349909 2.429862 3.589321 1.765131 1.771916 0.000000 7.602694 9.226641 8.132091 4.537671 5.518137 3.426302 2.156632 4.107450 2.784044 1.093375 5.393863 4.735605 4.401500 6.352397 7.210920 7.964874 2.436110 3.609527 3.162481 3.775380 2.568153 0.000000 7.560619 9.715345 8.837311 4.857521 4.905080 2.816323 2.188936 2.856582 2.835932 1.093183 4.227067 3.293713 4.021117 6.512655 7.449861 8.430554 3.055303 2.191374 2.682986 3.841253 3.164204 1.765553 0.000000 7.047642 8.907632 7.589564 3.807708 4.391435 2.721901 2.173889 3.407437 3.498456 1.092866 4.881761 3.568530 3.445257 5.433314 6.557027 7.450909 2.471537 3.285600 3.842444 4.326688 3.774765 1.771858 1.775116 0.000000 4.580458 7.704995 8.008163 4.640518 2.476618 2.857767 4.171994 2.183213 4.418703 5.129865 1.090389 2.825697 2.911664 5.066686 5.492358 6.788364 4.781064 3.049810 4.253749 4.168446 5.511379 6.099915 5.020261 5.375937 0.000000 4.964098 7.818663 8.277469 4.782948 3.511838 2.715802 3.494305 2.172596 3.147751 4.585563 1.093012 3.500447 3.318536 5.650695 5.896176 7.056210 4.208310 2.475649 2.838752 2.811802 4.196278 5.366010 4.441542 5.173440 1.773429 0.000000 6.196342 9.240819 9.515227 5.845920 3.966021 3.439668 4.419601 2.154705 4.350166 5.070257 1.094027 2.800371 4.087279 6.615654 7.092996 8.353568 5.309373 2.425238 3.759319 4.345553 5.383257 5.983004 4.608600 5.513333 1.770905 1.771106 0.000000 6.979546 9.575238 8.665369 4.741686 3.509582 2.719106 3.489428 2.173087 4.561923 3.137583 3.500814 1.093029 3.313563 5.790545 6.951088 8.148525 4.223308 2.475816 4.403973 5.154087 5.343266 4.184955 2.801568 2.825796 3.827557 4.326925 3.792837 0.000000 7.269648 10.185103 9.719922 5.825069 3.964250 3.440518 4.416611 2.154213 5.046510 4.357091 2.799716 1.093989 4.084201 6.687355 7.644852 8.930254 5.315862 2.424645 4.575731 5.485040 5.961991 5.386449 3.754884 4.371545 3.169300 3.792066 2.599113 1.770940 0.000000 5.980871 8.839823 8.256768 4.614718 2.474649 2.859728 4.169615 2.183195 5.120919 4.409792 2.825259 1.090350 2.908303 5.163053 6.204457 7.502647 4.789409 3.049644 5.005857 5.370247 6.090882 5.502792 4.231477 4.167120 2.658200 3.826921 3.169147 1.773923 1.770290 0.000000 3.672975 4.420691 2.680250 2.398493 3.677570 4.829196 5.359736 6.040089 6.442191 6.181915 6.511816 6.285764 3.612707 1.087416 2.145612 2.696102 4.670876 6.856206 7.263138 6.190524 6.962754 6.723511 7.019400 5.723460 6.025839 6.651650 7.542170 6.273524 7.344426 5.771640 0.000000 2.809181 4.818175 4.077212 2.397505 2.197744 3.953919 4.910097 4.883366 5.909700 5.873418 5.107884 5.097124 2.608741 1.090623 2.138083 3.324314 4.539340 5.841473 6.541835 5.590836 6.663802 6.633317 6.504890 5.526484 4.460732 5.356607 6.088235 5.339892 6.078899 4.448606 1.769471 0.000000 C10H16Cl3NOS 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 0 0 288.5370999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;1;2;3;6;5;4;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nCl0Cl0Cl0S0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7216,1.9337,.3853;-4.5512,.608,1.0831;-3.9528,-1.6323,-.6835;.0878,-1.0874,-.4162;1.3092,1.1007,-1.3555;2.6011,-.1543,.0449;2.7634,-1.3427,.9193;3.7764,.7584,-.0971;3.0326,-.9345,2.37;3.8189,-2.3024,.3636;3.4934,2.1531,.4667;4.3187,.7846,-1.5282;1.47,.1309,-.6264;-1.2472,-.1759,-1.2987;-2.2343,.4284,-.352;-3.4183,-.1063,-.0228;1.8116,-1.8727,.9126;4.5456,.3087,.5295;3.9929,-.4244,2.4818;2.2427,-.2761,2.7399;3.0566,-1.8286,2.9989;3.8504,-3.2044,.9808;4.8185,-1.8598,.3708;3.5753,-2.5961,-.6605;2.765,2.6928,-.1391;3.1156,2.0866,1.4902;4.4225,2.7304,.4831;4.5132,-.2294,-1.8869;5.2617,1.3388,-1.5454;3.624,1.2703,-2.2139;-1.7257,-.8826,-1.9725;-.762,.5993,-1.8929; 0.6359314 0.1611324 0.1498571 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= 800 RedAO= T EigKep= 3.25D-06 NBF= 800 NBsUse= 800 1.00D-06 EigRej= -1.00D+00 NBFU= 800 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= 876 876 876 876 876 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2299.76358066171 -2299.81473596091 -0.051155299198 -2299.81423898640 0.000496974508 -2299.81532521126 -0.001086224856 -2299.81534250375 -0.000017292488 -2299.81534554603 -0.000003042281 -2299.81534646908 -0.000000923053 -2299.81534649858 -0.000000029497 -2299.81534650721 -0.000000008637 -2299.81534650788 -0.000000000667 -2299.81534650779 0.000000000090 -2299.81534650779 -0.000000000003 -2299.81534651 12 2.293365016667e+03 -8.771918542002e+03 2.512863723147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413956478 LenY= 1413152766 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. PT8900S 2024-09-12T00:09:43.000 -101.58141 -101.58060 -101.56941 -88.86068 -19.10649 -14.35033 -10.30179 -10.29944 -10.26532 -10.21790 -10.21658 -10.21086 -10.15802 -10.15781 -10.15206 -10.15172 -9.49563 -9.49477 -9.48392 -7.94586 -7.25992 -7.25907 -7.25064 -7.25035 -7.24990 -7.24938 -7.24799 -7.23923 -7.23851 -5.90928 -5.90579 -5.90073 -1.05642 -0.94679 -0.94091 -0.88268 -0.85255 -0.80550 -0.79324 -0.77232 -0.73843 -0.69315 -0.68286 -0.67558 -0.62331 -0.61116 -0.55440 -0.52062 -0.51537 -0.50495 -0.49528 -0.47332 -0.46029 -0.45750 -0.44342 -0.43390 -0.43088 -0.42116 -0.40894 -0.40783 -0.40352 -0.39615 -0.38392 -0.37751 -0.37504 -0.36173 -0.36058 -0.35731 -0.35559 -0.34473 -0.34376 -0.34232 -0.33857 -0.32827 -0.31656 -0.27133 -0.26730 -0.25938 -0.24734 -0.04460 -0.02704 -0.02328 -0.00442 0.00557 0.00826 0.01650 0.02177 0.02578 0.02669 0.03089 0.03524 0.04159 0.04507 0.04763 0.05087 0.05970 0.06094 0.06440 0.07243 0.07386 0.07685 0.07803 0.07971 0.08065 0.08146 0.08898 0.09595 0.09782 0.10157 0.10348 0.11116 0.11360 0.11752 0.12036 0.12131 0.12764 0.12882 0.13070 0.13412 0.14048 0.14144 0.14489 0.14736 0.15371 0.15419 0.16056 0.16787 0.16928 0.17004 0.17408 0.17622 0.18107 0.18752 0.18876 0.19182 0.19480 0.19602 0.19877 0.20258 0.20932 0.21325 0.21629 0.21687 0.22227 0.22405 0.22585 0.22790 0.23185 0.23302 0.23939 0.24058 0.24605 0.24860 0.25240 0.25675 0.26254 0.26427 0.26573 0.27390 0.27416 0.27565 0.28472 0.28532 0.29074 0.29384 0.29534 0.29547 0.30935 0.31447 0.31845 0.32296 0.32370 0.32918 0.33260 0.33693 0.33755 0.34203 0.34457 0.35226 0.35629 0.35690 0.36094 0.36329 0.37052 0.37694 0.37860 0.38356 0.38481 0.39157 0.39714 0.39973 0.40139 0.40864 0.41193 0.41436 0.42040 0.42540 0.42864 0.42977 0.43449 0.43549 0.44098 0.44660 0.45169 0.45618 0.46440 0.46675 0.46840 0.47224 0.47506 0.48109 0.49056 0.49511 0.49975 0.50630 0.51007 0.51775 0.52282 0.52510 0.53485 0.54480 0.55325 0.55742 0.56161 0.56339 0.57021 0.57556 0.58169 0.58813 0.59101 0.59375 0.59408 0.59588 0.60006 0.60370 0.61271 0.61539 0.61674 0.62409 0.62942 0.63258 0.63738 0.64068 0.65053 0.65223 0.66338 0.67096 0.67567 0.67901 0.68189 0.68369 0.69067 0.69199 0.70593 0.71382 0.71631 0.72833 0.72980 0.73436 0.73960 0.74674 0.75382 0.76056 0.76392 0.76633 0.77406 0.77687 0.79011 0.79250 0.79368 0.80668 0.80828 0.82130 0.82619 0.83023 0.84399 0.84590 0.85642 0.86179 0.86432 0.87214 0.88483 0.90080 0.90668 0.91612 0.91869 0.92715 0.93674 0.94590 0.95265 0.95709 0.96228 0.96998 0.97924 0.98821 1.00034 1.00876 1.01654 1.02696 1.03137 1.03818 1.04116 1.04682 1.04901 1.05425 1.06221 1.07322 1.08108 1.08794 1.09109 1.09296 1.10355 1.10892 1.11139 1.11537 1.12236 1.12691 1.13065 1.13693 1.14204 1.14519 1.15207 1.16106 1.16183 1.16673 1.17526 1.17677 1.18011 1.18541 1.19233 1.19577 1.19878 1.20515 1.20834 1.21554 1.21925 1.22470 1.22914 1.23396 1.23660 1.24936 1.25189 1.25982 1.26634 1.27427 1.27921 1.28532 1.28884 1.29355 1.30203 1.30499 1.30855 1.31175 1.32040 1.32763 1.33266 1.34881 1.35186 1.35989 1.36360 1.36890 1.37611 1.37954 1.39082 1.39246 1.39816 1.40197 1.40993 1.41406 1.41637 1.42656 1.43602 1.44494 1.44953 1.45530 1.46699 1.47437 1.47660 1.49078 1.49403 1.50319 1.50555 1.51442 1.51809 1.53213 1.54019 1.54563 1.55783 1.56828 1.57881 1.58981 1.59593 1.60335 1.61025 1.61305 1.62606 1.63503 1.64451 1.66089 1.66954 1.68768 1.70230 1.71010 1.71429 1.72076 1.72765 1.73646 1.75657 1.76579 1.78708 1.79660 1.80908 1.82768 1.82933 1.83900 1.85839 1.86607 1.87675 1.88923 1.90309 1.90702 1.92060 1.94525 1.95785 1.96756 1.98158 1.99373 1.99866 2.01069 2.03301 2.03681 2.04201 2.05608 2.06123 2.06409 2.06627 2.06880 2.07909 2.08974 2.09768 2.10026 2.10685 2.11116 2.11530 2.12176 2.12468 2.12870 2.13536 2.14627 2.14888 2.15880 2.16275 2.17006 2.17449 2.19228 2.19696 2.20170 2.22303 2.23222 2.23546 2.23611 2.24482 2.24935 2.25815 2.26949 2.27854 2.28753 2.30118 2.30668 2.31814 2.32917 2.36231 2.36721 2.38154 2.39042 2.41283 2.42567 2.42669 2.44912 2.50019 2.50507 2.51739 2.52465 2.55105 2.56370 2.58889 2.62852 2.63619 2.64420 2.65113 2.67086 2.71367 2.72082 2.73319 2.73643 2.76836 2.78188 2.78803 2.79161 2.81496 2.82858 2.83262 2.83619 2.84287 2.85916 2.86683 2.89112 2.90215 2.91502 2.91684 2.93429 2.93767 2.94988 2.96049 2.96729 2.97499 2.98191 2.99533 3.00123 3.00779 3.01579 3.02058 3.03013 3.03483 3.04968 3.05987 3.07952 3.08221 3.09938 3.11873 3.12046 3.13581 3.15529 3.16330 3.16687 3.16940 3.19123 3.19495 3.20543 3.21009 3.21459 3.22003 3.22286 3.24023 3.26095 3.27569 3.28932 3.29377 3.30293 3.31366 3.31899 3.32943 3.33967 3.35808 3.36426 3.37161 3.39730 3.41216 3.42601 3.43656 3.45286 3.46007 3.46062 3.48230 3.49514 3.50592 3.52172 3.55733 3.56619 3.58368 3.61314 3.62371 3.63372 3.65453 3.66680 3.68064 3.69122 3.70228 3.73332 3.75079 3.76349 3.78131 3.78438 3.78619 3.80512 3.82272 3.83605 3.87242 3.88125 3.89439 3.90867 3.92767 3.92798 3.95042 3.96648 3.99914 4.00940 4.01601 4.02345 4.04888 4.05986 4.13879 4.15284 4.16696 4.19475 4.21298 4.22519 4.23511 4.26300 4.28663 4.29590 4.31823 4.32262 4.32768 4.34554 4.35295 4.36304 4.37802 4.38314 4.38656 4.38701 4.40142 4.41409 4.41944 4.43925 4.46403 4.47129 4.51026 4.52759 4.53658 4.54382 4.55236 4.56862 4.57382 4.58083 4.58886 4.61619 4.62814 4.63073 4.64954 4.65311 4.66149 4.66949 4.71095 4.73585 4.74713 4.76560 4.77176 4.78461 4.82088 4.82868 4.84396 4.86624 4.88296 4.89503 4.90554 4.93287 4.94294 4.97601 5.00022 5.01439 5.10764 5.13141 5.14066 5.15784 5.15853 5.17485 5.18164 5.19501 5.20220 5.22738 5.23622 5.24805 5.26728 5.28303 5.33552 5.34493 5.37161 5.43027 5.45563 5.48334 5.49719 5.51097 5.55114 5.57177 5.58711 5.61303 5.66428 5.68265 5.74882 5.77964 5.78646 5.80015 5.80537 5.82303 5.82931 5.83245 5.83507 5.83914 5.84223 5.88230 5.91144 5.94626 5.94986 5.95771 6.29731 6.63132 6.93054 7.06396 7.12359 7.16739 7.17252 7.17457 7.18325 7.24063 7.27045 7.29201 7.29302 7.31474 7.32238 7.32530 7.36514 7.36739 7.38462 7.42104 7.46436 7.49925 7.51410 7.51793 7.53708 7.61278 7.67125 7.68640 7.70252 7.74207 7.75849 7.77108 7.78490 7.84121 7.93258 7.94697 7.96219 7.98340 7.99873 8.01108 8.08192 8.12789 8.13195 8.15944 8.16973 8.19865 8.24432 8.31834 8.41744 8.48138 8.50214 8.51937 8.55585 8.56078 9.97239 10.00512 10.08650 10.58646 10.67549 10.95050 11.21337 11.39759 14.44403 14.50111 14.68185 14.82507 15.09827 17.51342 17.95879 18.04070 23.78801 24.25676 24.34739 24.40078 24.40764 24.40980 24.52153 24.54256 25.17502 25.56740 25.87372 25.94823 26.19688 26.45296 26.59103 26.82725 27.64527 27.97695 28.48537 36.17682 50.45604 189.58939 215.99415 216.02186 216.10462 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 31 32 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.347404 -0.308098 -0.239539 -0.680146 -0.735293 0.155313 -0.408712 -0.084456 -0.345348 -0.363423 -0.441832 -0.404957 0.577202 -0.435462 1.361556 -0.074156 0.205582 0.169742 0.178230 0.153511 0.162033 0.162271 0.177875 0.150407 0.190058 0.145565 0.160060 0.142355 0.160142 0.182672 0.202444 0.231810 -0.00000 4.4912 -2.5146 1.4504 5.3476 -111.9818 -127.1739 -125.3044 -2.6468 9.0167 1.6531 9.5049 -5.6872 -3.8177 -2.6468 9.0167 1.6531 77.2968 -4.8110 3.6064 -1.2472 -3.0163 11.7575 -14.5069 -5.7578 8.2369 -5.2457 -7091.8565 -1440.3592 -915.4782 17.4012 11.1848 2.9653 7.8518 6.6947 13.1063 -1427.3406 -1358.0303 -388.8919 12.4830 18.3605 -16.0952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 ALCAMI 2024-09-12T00:00:00.000 0 Single Point tri-allate CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2299.8153465 RMSD=3.023e-09 Dipole=1.8096039,0.501696,-0.9487361 Quadrupole=7.4244264,-2.6552001,-4.7692263,-2.1178679,-6.3104098,1.2216932 PG=C01 [X(C10H16Cl3N1O1S1)] 0 -1.6020405457 -1.7949578205 0.6351679023 0 -4.3718555512 -0.9870605358 -0.7528534643 0 -3.7295620411 1.8370746513 -0.42231758 0 0.2942701968 1.1556958762 -0.2255265427 0 1.423388106 -0.2240303665 1.7703605151 0 2.7823112887 0.0718988784 -0.0381959077 0 3.0007572001 0.6120480084 -1.4034017708 0 3.9230979715 -0.6490212279 0.60478201 0 3.2820100645 -0.5085994147 -2.4077234403 0 4.0780659686 1.6998173053 -1.4056125533 0 3.6030748496 -2.1245704619 0.8562683117 0 4.4382723147 0.0774803791 1.8495828984 0 1.6302473791 0.2080344795 0.6440461444 0 -1.0866092809 0.8770147348 0.9607482998 0 -2.0765149915 -0.1182757433 0.4455904071 0 -3.2354813812 0.1831391468 -0.1561076391 0 2.0675580878 1.0830832142 -1.7102057856 0 4.7183314245 -0.6150586273 -0.1388080585 0 4.2262405855 -1.0186942072 -2.2002699221 0 2.4769727701 -1.2475390885 -2.3987493915 0 3.3477330672 -0.0848937628 -3.4134999911 0 4.1513431303 2.1362361114 -2.4054319128 0 5.0619521396 1.3016674284 -1.1438991107 0 3.8261363713 2.4966416125 -0.7013692447 0 2.8459070191 -2.2465912777 1.6313525349 0 3.2462677964 -2.6038990007 -0.0589407182 0 4.5121929077 -2.6404528826 1.1791688114 0 4.66065705 1.1233946584 1.6230421803 0 5.3614653304 -0.4012606584 2.1891894022 0 3.7151825482 0.0429666195 2.664943154 0 -1.5528780613 1.8426072685 1.1415735678 0 -0.6389196045 0.5258799124 1.8911975912