Gaussian 16 GINC-KIMIK2139 LMORAN ch3c6h5-sh-ts_6311+Gd AM64L-G16RevA.03 31-Mar-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 17 17 34 34 211 (5D, 7F) 6-311+G(d) 45 45 C1[X(C7H9S)] C1[X(C7H9S)] RB3LYP 6-311+G(d) FTS #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=water) empiricaldispersion=gd3 116.1399 -1 1 AuxInfo=1/0/N:12,8,10,6,7,5;1;16/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.1/rA:17C3HHHC2C3C3C3HC3HC3HHHS1H/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-27783.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/6-311+g(d) 1/5=1,8=4,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=2,72=1,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=4,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/5=1,8=4,11=1,18=20,26=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 ch3c6h5-sh-ts_6311+Gd 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 32 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 1.0078250 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 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 (Enter /mnt/data/applications/G16/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 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 10 10 12 16 2 3 4 5 16 5 11 5 5 6 7 8 9 10 11 12 13 12 14 15 17 1.0761 1.0747 1.0747 2.4667 2.2427 2.5229 2.5412 2.594 2.5579 1.4093 1.4083 1.4034 1.0928 1.4028 1.0934 1.3975 1.0887 1.3976 1.0887 1.0864 1.3527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 5 1 1 2 2 2 2 3 3 3 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 2 8 8 10 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 3 4 16 4 16 16 11 11 6 7 3 4 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 7 10 15 15 17 118.2291 118.2593 96.2744 118.4349 98.0919 98.2328 125.2012 50.678 128.8498 115.8369 42.261 42.6052 153.7185 91.0817 42.001 114.628 127.9353 113.6278 123.4337 114.9714 123.1054 119.7998 117.0947 123.2317 119.5516 117.2165 119.8965 120.3634 119.74 119.8249 120.4091 119.766 98.5803 118.9699 120.5178 120.5122 93.8381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 5 5 1 1 16 16 2 2 -1 -2 176.7587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1039 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 3 4 16 6 7 2 3 4 11 11 11 11 1 5 1 1 2 2 3 3 4 4 7 7 1 1 2 2 3 3 4 4 6 6 5 5 9 9 5 5 11 11 5 10 6 6 13 13 7 7 14 14 1 1 1 5 5 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 2 2 2 16 16 16 16 16 5 5 5 5 11 11 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 12 12 12 12 12 12 12 12 11 11 11 17 17 17 17 17 3 4 6 7 7 7 8 9 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 10 11 12 13 12 13 12 14 12 14 2 2 10 15 10 15 8 15 8 15 -82.0294 72.4113 175.2762 -3.6517 -175.9077 177.9885 58.2352 -62.1976 -151.7022 144.1346 174.296 1.6183 2.4061 -2.1077 -172.9624 6.9063 -171.947 7.9217 163.6146 -16.5167 -150.1547 29.714 -0.0277 179.841 173.9607 -5.8868 176.5012 -3.3462 -160.9884 19.1642 146.9219 -32.9255 0.0703 -179.7771 -0.0268 179.9255 -179.8988 0.0535 -0.0581 -179.9963 179.7926 -0.1455 3.3591 -176.4974 0.0414 179.9267 -179.9113 -0.026 -0.0008 -179.8862 179.9377 0.0524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 219 A 211 A 347 219 354.0271952026 17 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= 211 RedAO= T EigKep= 3.38D-06 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Berny optimization. saddle point Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03418 0.00011 0.00014 0.00064 0.00072 0.00796 0.00959 0.01155 0.01274 0.01509 0.01511 0.01648 0.01829 0.02206 0.02304 0.02981 0.04610 0.04803 0.04978 0.05210 0.06035 0.06657 0.10161 0.10386 0.10748 0.12129 0.12229 0.12678 0.18574 0.19283 0.24489 0.25120 0.27970 0.30133 0.31639 0.32769 0.32970 0.34146 0.34601 0.34997 0.35492 0.38329 0.43024 0.43681 0.47481 6.846592737e-12 -1.65203767e-08 Linear search 1 2 0.00087009 0.00000061 0.00000059 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.03349 2.03097 2.03108 4.66156 4.23843 4.76773 4.80357 4.90434 4.83213 2.66323 2.66128 2.65209 2.06515 2.65099 2.06617 2.64093 2.05734 2.64105 2.05736 2.05296 2.55628 2.06355 2.06403 1.68009 2.06713 1.71198 1.71445 2.18502 0.88435 2.24804 2.02174 0.73740 0.74375 2.68198 1.58984 0.73302 2.00172 2.23405 1.98064 2.15306 2.00656 2.14866 2.09080 2.04373 2.15081 2.08657 2.04581 2.09257 2.10074 2.08988 2.09136 2.10153 2.09029 1.72014 2.07641 2.10343 2.10334 1.63775 3.08482 3.16210 -1.43330 1.26251 3.05769 -0.07101 -3.06785 3.10529 1.01519 -1.08679 -2.64795 2.51541 3.03241 0.03107 0.03860 -0.04046 -3.01024 0.12893 -2.98747 0.15170 2.86274 -0.28128 -2.61398 0.52519 -0.00067 3.13850 3.02881 -0.11003 3.07458 -0.06426 -2.81797 0.32638 2.55645 -0.58238 0.00145 -3.13739 -0.00041 3.14031 -3.13964 0.00107 -0.00113 -3.14155 3.13777 -0.00266 0.06448 -3.07452 0.00078 3.14022 -3.13994 -0.00050 -0.00005 -3.13949 3.14038 0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00001 -0.00036 -0.00298 -0.00022 0.00043 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00048 0.00033 0.00081 -0.00066 0.00005 -0.00001 0.00084 -0.00071 -0.00002 0.00047 -0.00086 0.00100 -0.00028 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00045 0.00000 0.00000 -0.00000 -0.00002 -0.00016 -0.00020 0.00035 0.00033 0.00034 0.00114 -0.00053 0.00028 0.00027 0.00028 0.00016 0.00022 0.00151 -0.00048 0.00042 0.00062 -0.00148 -0.00145 -0.00217 -0.00214 -0.00139 -0.00136 -0.00111 -0.00108 0.00002 0.00005 0.00137 0.00134 0.00104 0.00101 0.00132 0.00128 0.00167 0.00164 -0.00004 -0.00007 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00006 0.00003 -0.00098 -0.00101 -0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00001 -0.00036 -0.00298 -0.00022 0.00043 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00048 0.00033 0.00081 -0.00066 0.00005 -0.00001 0.00084 -0.00071 -0.00002 0.00047 -0.00086 0.00100 -0.00028 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00045 0.00000 0.00000 -0.00000 -0.00002 -0.00016 -0.00020 0.00035 0.00033 0.00034 0.00114 -0.00053 0.00028 0.00027 0.00028 0.00016 0.00022 0.00151 -0.00048 0.00042 0.00062 -0.00148 -0.00145 -0.00217 -0.00214 -0.00139 -0.00136 -0.00111 -0.00108 0.00002 0.00005 0.00137 0.00134 0.00104 0.00101 0.00132 0.00128 0.00167 0.00164 -0.00004 -0.00007 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00006 0.00003 -0.00098 -0.00101 -0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00003 0.00002 -0.00001 2.03349 2.03096 2.03107 4.66152 4.23842 4.76738 4.80060 4.90412 4.83256 2.66323 2.66127 2.65210 2.06514 2.65099 2.06617 2.64094 2.05734 2.64105 2.05736 2.05296 2.55628 2.06356 2.06403 1.68010 2.06712 1.71199 1.71446 2.18550 0.88469 2.24884 2.02109 0.73744 0.74374 2.68282 1.58913 0.73300 2.00220 2.23319 1.98165 2.15278 2.00657 2.14864 2.09082 2.04373 2.15081 2.08656 2.04581 2.09258 2.10074 2.08987 2.09136 2.10153 2.09030 1.72059 2.07641 2.10343 2.10334 1.63773 3.08466 3.16190 -1.43295 1.26285 3.05803 -0.06987 -3.06837 3.10557 1.01546 -1.08651 -2.64778 2.51562 3.03391 0.03059 0.03902 -0.03984 -3.01172 0.12748 -2.98964 0.14956 2.86135 -0.28264 -2.61509 0.52411 -0.00065 3.13854 3.03018 -0.10869 3.07562 -0.06325 -2.81666 0.32766 2.55812 -0.58075 0.00141 -3.13746 -0.00041 3.14032 -3.13967 0.00106 -0.00111 -3.14155 3.13782 -0.00262 0.06351 -3.07552 0.00077 3.14024 -3.13997 -0.00050 -0.00005 -3.13952 3.14041 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.002878 0.000870 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.256707e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 10 10 12 16 2 3 4 5 16 5 11 5 5 6 7 8 9 10 11 12 13 12 14 15 17 1.0761 1.0747 1.0748 2.4668 2.2429 2.523 2.5419 2.5953 2.5571 1.4093 1.4083 1.4034 1.0928 1.4028 1.0934 1.3975 1.0887 1.3976 1.0887 1.0864 1.3527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 5 1 1 2 2 2 2 3 3 3 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 2 8 8 10 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 3 4 16 4 16 16 11 11 6 7 3 4 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 7 10 15 15 17 118.2328 118.2602 96.2622 118.4376 98.0894 98.231 125.1922 50.6698 128.803 115.8374 42.2498 42.6139 153.666 91.0909 41.9991 114.6903 128.0018 113.4825 123.3615 114.9676 123.1089 119.7939 117.0971 123.2322 119.5514 117.2162 119.8954 120.3635 119.7411 119.8264 120.4088 119.7647 98.5567 118.9695 120.5177 120.5127 93.8364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 5 1 16 2 -1 176.7472 -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 3 4 16 6 7 2 3 4 11 11 11 11 1 5 1 1 2 2 3 3 4 4 7 7 1 1 2 2 3 3 4 4 6 6 5 5 9 9 5 5 11 11 5 10 6 6 13 13 7 7 14 1 1 1 5 5 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 2 2 2 16 16 16 16 16 5 5 5 5 11 11 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 12 12 12 12 12 12 12 11 11 11 17 17 17 17 17 3 4 6 7 7 7 8 9 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 10 11 12 13 12 13 12 14 12 14 2 2 10 15 10 15 8 15 8 -82.1219 72.3367 175.1926 -4.0685 -175.7746 177.9199 58.1661 -62.2685 -151.7162 144.1222 173.744 1.7801 2.2117 -2.3184 -172.4743 7.3869 -171.1695 8.6917 164.0228 -16.116 -149.77 30.0912 -0.0387 179.8225 173.538 -6.3042 176.1604 -3.6817 -161.4579 18.7 146.4741 -33.3681 0.0829 -179.7592 -0.0234 179.9262 -179.8881 0.0616 -0.0648 -179.9977 179.7808 -0.1521 3.6947 -176.1568 0.0447 179.9214 -179.9053 -0.0286 -0.0026 -179.8793 179.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0096416079 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:12,8,10,6,7,5;1;16/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.1/rA:17C3HHHC2C3C3C3HC3HC3HHHS1H/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.076085 0.000000 1.074700 1.845794 0.000000 1.074748 1.846126 1.846625 0.000000 2.466733 2.522913 2.593975 2.557931 0.000000 3.525937 3.837607 3.429530 3.379168 1.409301 0.000000 3.331051 2.912469 3.633664 3.534933 1.408277 2.375944 0.000000 4.839152 4.992594 4.782056 4.679735 2.473115 1.403433 2.772199 0.000000 3.636052 4.220297 3.372410 3.375959 2.170529 1.092828 3.381901 2.135648 0.000000 4.697190 4.312517 4.932370 4.795187 2.473166 2.773986 1.402840 2.407990 3.865957 0.000000 3.281553 2.541244 3.736523 3.649879 2.167387 3.381030 1.093374 3.864827 4.309631 2.136921 0.000000 5.321913 5.189477 5.408314 5.270945 2.869915 2.424445 2.423105 1.397533 3.394138 1.397593 3.394541 0.000000 5.690215 5.960312 5.547980 5.450695 3.451279 2.167847 3.860845 1.088698 2.451723 3.396474 4.953523 2.155895 0.000000 5.473472 4.921941 5.777819 5.626812 3.451184 3.862643 2.167807 3.396649 4.954666 1.088711 2.454200 2.156236 4.298753 0.000000 6.406100 6.246048 6.486523 6.333861 3.956296 3.413102 3.411927 2.162240 4.289036 2.162235 4.290044 1.086382 2.489288 2.489689 0.000000 2.242680 2.591346 2.619755 2.622020 4.707320 5.721960 5.439391 7.064008 5.660180 6.833892 5.125482 7.549828 7.871259 7.499536 8.630488 0.000000 2.695483 3.443542 2.759444 2.792786 5.022114 5.758281 6.020798 7.153021 5.439621 7.368689 5.928682 7.866358 7.815318 8.164903 8.947219 1.352730 0.000000 C7H9S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:12,8,10,6,7,5;1;16/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.1/rA:17C3HHHC2C3C3C3HC3HC3HHHS1H/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; 5.4226827 0.4928982 0.4536465 -88.78977 -10.18360 -10.15699 -10.15685 -10.15591 -10.14739 -10.14679 -10.11392 -7.87608 -5.83964 -5.83550 -5.83125 -0.82720 -0.72180 -0.71228 -0.69629 -0.63009 -0.57569 -0.56471 -0.49032 -0.42833 -0.42245 -0.41220 -0.40945 -0.39662 -0.36430 -0.34843 -0.34697 -0.31372 -0.27430 -0.23869 -0.22911 -0.21073 -0.15687 0.00061 0.00184 0.00362 0.01111 0.02217 0.03209 0.04430 0.04822 0.04825 0.05944 0.06235 0.06787 0.07083 0.08219 0.08615 0.08877 0.09031 0.10246 0.11503 0.13209 0.13560 0.13686 0.14198 0.14654 0.15210 0.15996 0.16942 0.17553 0.18320 0.19540 0.19931 0.21051 0.21155 0.21890 0.22177 0.22247 0.23475 0.24191 0.24991 0.25631 0.26880 0.27356 0.27729 0.29166 0.30504 0.33002 0.34162 0.34411 0.35041 0.35320 0.35897 0.36568 0.42000 0.43643 0.45477 0.46977 0.51707 0.52653 0.54395 0.54682 0.55557 0.57528 0.58223 0.58697 0.60098 0.60751 0.62677 0.63655 0.64294 0.65229 0.69455 0.69745 0.70109 0.70717 0.71830 0.73953 0.75499 0.75873 0.79424 0.80864 0.82566 0.83214 0.84184 0.84832 0.85996 0.86566 0.86956 0.87672 0.89339 0.91057 0.92100 0.98878 1.02746 1.03694 1.04120 1.04906 1.08211 1.12149 1.22215 1.22780 1.24293 1.26383 1.27079 1.34332 1.38503 1.42467 1.53469 1.53831 1.56111 1.56298 1.61012 1.64735 1.66573 1.71330 1.73789 1.75921 1.78328 1.79624 1.82851 1.85136 1.85690 1.91326 1.94120 1.95509 1.99828 2.01004 2.02293 2.04096 2.24961 2.25350 2.28531 2.30405 2.35941 2.39445 2.42443 2.42981 2.43357 2.49356 2.52386 2.62067 2.63464 2.66440 2.73679 2.77745 2.80352 2.87647 2.89704 2.92407 2.94559 3.08140 3.11401 3.14591 3.16792 3.18147 3.30311 3.30868 3.30986 3.32269 3.43519 3.60555 3.62942 3.71554 4.01961 4.03166 4.78926 7.81001 17.34933 17.38193 17.44116 23.30484 23.47980 23.84779 23.86996 24.03913 24.04289 24.14379 188.97785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H H H C C C C H C H C H H H S H -0.590205 0.299306 0.300640 0.304261 -0.237029 -0.163225 -0.406247 -0.277154 0.212291 -0.389758 0.208331 -0.309101 0.232785 0.232847 0.241502 -0.772654 0.113411 -1.00000 6.9442 0.9487 -0.2632 7.0136 -110.4678 -57.3299 -68.0062 -6.2916 -1.0979 -0.2565 -31.8665 21.2714 10.5951 -6.2916 -1.0979 -0.2565 227.4944 0.2700 -0.4250 0.0187 28.3063 -0.3967 2.0164 1.7515 -0.1048 0.6704 -3979.5748 -342.0130 -109.0228 -134.6641 -18.6710 -9.0898 -0.4043 -2.3778 -0.3144 -530.6280 -605.4383 -85.5306 -2.8619 -1.8207 -6.0891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:12,8,10,6,7,5;1;16/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.1/rA:17C3HHHC2C3C3C3HC3HC3HHHS1H/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.076079 0.000000 1.074741 1.845859 0.000000 1.074800 1.846174 1.846731 0.000000 2.466792 2.522977 2.595264 2.557052 0.000000 3.525379 3.837312 3.431792 3.375889 1.409320 0.000000 3.331121 2.912726 3.635819 3.533041 1.408287 2.375917 0.000000 4.838336 4.992222 4.785336 4.674757 2.473165 1.403427 2.772206 0.000000 3.635360 4.219827 3.373802 3.373290 2.170482 1.092829 3.381849 2.135670 0.000000 4.696821 4.312523 4.935556 4.791262 2.473186 2.773933 1.402845 2.407965 3.865906 0.000000 3.282114 2.541942 3.737905 3.649697 2.167389 3.381008 1.093368 3.864827 4.309578 2.136917 0.000000 5.321195 5.189230 5.411956 5.265791 2.869961 2.424416 2.423117 1.397522 3.394132 1.397581 3.394539 0.000000 5.689210 5.959809 5.551340 5.445202 3.451316 2.167839 3.860850 1.088696 2.451758 3.396455 4.953520 2.155894 0.000000 5.473177 4.922041 5.781084 5.622933 3.451198 3.862588 2.167807 3.396616 4.954613 1.088709 2.454192 2.156211 4.298727 0.000000 6.405256 6.245743 6.490510 6.328063 3.956342 3.413076 3.411939 2.162229 4.289042 2.162230 4.290038 1.086382 2.489291 2.489665 0.000000 2.242881 2.591329 2.619922 2.622203 4.707537 5.721485 5.439418 7.062983 5.659670 6.833263 5.126048 7.548766 7.869944 7.498886 8.629143 0.000000 2.695620 3.443487 2.759024 2.793475 5.022459 5.757890 6.020922 7.152018 5.439190 7.368134 5.929306 7.865334 7.813974 8.164322 8.945887 1.352724 0.000000 C7H9S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:12,8,10,6,7,5;1;16/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.1/rA:17C3HHHC2C3C3C3HC3HC3HHHS1H/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; 5.4183375 0.4929828 0.4537496 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= 218 218 218 218 218 MxSgAt= 17 MxSgA2= 17. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 347 219 34 34 354.0308856152 17 17 17 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 -0.0096426789 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 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= 211 RedAO= T EigKep= 3.39D-06 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 218 218 218 218 218 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -670.145437756068 -670.250465267553 -0.105027511485 -670.429179901403 -0.178714633850 -670.247047082233 0.182132819170 -670.447961666027 -0.200914583794 -670.465180188391 -0.017218522364 -670.465388582111 -0.000208393720 -670.465400642016 -0.000012059905 -670.465401065206 -0.000000423190 -670.465401134433 -0.000000069227 -670.465401136522 -0.000000002088 -670.465401137458 -0.000000000936 -670.465401137491 -0.000000000033 -670.465401137488 0.000000000003 -670.465401137486 0.000000000003 -670.465401137 15 6.685990909761e+02 -2.298011848137e+03 6.049232284873e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 142986229 LenY= 142937827 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. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. 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. 5214 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=257085275. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.11D-14 1.85D-09 XBig12= 2.04D-01 2.67D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.11D-14 1.85D-09 XBig12= 4.47D-02 5.83D-02. 48 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 1.14D-03 8.61D-03. 48 vectors produced by pass 3 Test12= 1.11D-14 1.85D-09 XBig12= 5.51D-06 3.96D-04. 48 vectors produced by pass 4 Test12= 1.11D-14 1.85D-09 XBig12= 1.70D-08 1.58D-05. 46 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 2.20D-11 5.46D-07. 14 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 2.77D-14 2.19D-08. 4 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 3.43D-16 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 304 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 349.018 6.878 184.118 1.774 0.354 118.476 2.73205106e+00 3.73250021e-01 -1.03555587e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 16 1 0.000028371 -0.000026320 -0.000020333 -0.000003682 -0.000008737 -0.000029492 -0.000011119 0.000002893 0.000008591 0.000011261 0.000010703 -0.000044494 -0.000018462 -0.000001086 0.000017040 0.000011238 -0.000001156 0.000015410 0.000005232 0.000004485 -0.000006612 0.000003071 0.000001162 0.000021859 -0.000014990 -0.000000606 0.000014967 0.000009389 0.000012069 0.000007872 0.000005789 0.000001399 -0.000010717 -0.000005082 0.000012807 0.000024169 -0.000005051 0.000008988 0.000037118 0.000008876 0.000009075 0.000005584 0.000002116 0.000013937 0.000031113 -0.000027805 -0.000023248 -0.000040142 0.000000848 -0.000016363 -0.000031933 0.000044494 0.000017490 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -670.465344900467 -670.465398931922 -0.000054031456 -670.465399668998 -0.000000737076 -670.465399679709 -0.000000010711 -670.465399715948 -0.000000036239 -670.465399720047 -0.000000004099 -670.465399720339 -0.000000000292 -670.465399720336 0.000000000003 -670.465399720346 -0.000000000010 -670.465399720348 -0.000000000002 -670.465399720 10 6.685988662965e+02 -2.298018825880e+03 6.049267428976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 142986229 LenY= 142937827 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. (Enter /mnt/data/applications/G16/g16/l716.exe) PT3323.100S 2020-03-31T21:04:31.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 C C C C C C C S 0.314002 -0.237029 0.049066 -0.197916 -0.044369 -0.156911 -0.067599 -0.659244 -1.00000 -88.78978 -10.18363 -10.15699 -10.15685 -10.15591 -10.14739 -10.14680 -10.11394 -7.87609 -5.83965 -5.83552 -5.83126 -0.82720 -0.72181 -0.71229 -0.69629 -0.63011 -0.57569 -0.56472 -0.49032 -0.42833 -0.42246 -0.41221 -0.40946 -0.39662 -0.36430 -0.34844 -0.34697 -0.31372 -0.27430 -0.23869 -0.22911 -0.21073 -0.15690 0.00061 0.00185 0.00351 0.01117 0.02218 0.03209 0.04431 0.04819 0.04825 0.05944 0.06234 0.06787 0.07084 0.08215 0.08616 0.08882 0.09029 0.10251 0.11502 0.13196 0.13556 0.13693 0.14200 0.14655 0.15211 0.15972 0.16963 0.17555 0.18325 0.19538 0.19907 0.21047 0.21150 0.21895 0.22179 0.22249 0.23482 0.24191 0.24990 0.25620 0.26862 0.27338 0.27713 0.29161 0.30485 0.32981 0.34157 0.34411 0.35010 0.35314 0.35896 0.36565 0.41994 0.43640 0.45460 0.46965 0.51698 0.52625 0.54390 0.54698 0.55558 0.57521 0.58228 0.58701 0.60072 0.60769 0.62705 0.63668 0.64222 0.65235 0.69438 0.69750 0.70101 0.70685 0.71822 0.73949 0.75488 0.75871 0.79413 0.80813 0.82568 0.83195 0.84178 0.84830 0.85984 0.86557 0.86961 0.87666 0.89323 0.91043 0.92085 0.98856 1.02742 1.03636 1.04105 1.04789 1.08256 1.12115 1.22117 1.22780 1.24312 1.26524 1.27083 1.34302 1.38499 1.42443 1.53461 1.53831 1.56063 1.56284 1.60935 1.64759 1.66557 1.71335 1.73785 1.75906 1.78329 1.79624 1.82857 1.85136 1.85683 1.91300 1.94121 1.95511 1.99823 2.01000 2.02299 2.04087 2.24959 2.25345 2.28528 2.30402 2.35939 2.39437 2.42442 2.42998 2.43359 2.49342 2.52376 2.62024 2.63421 2.66456 2.73664 2.77748 2.80356 2.87647 2.89708 2.92410 2.94543 3.08144 3.11391 3.14584 3.16763 3.18124 3.30238 3.30821 3.30984 3.32268 3.43517 3.60552 3.62939 3.71554 4.01964 4.03165 4.78922 7.80934 17.34935 17.38189 17.44103 23.30486 23.47957 23.84776 23.86994 24.03912 24.04286 24.14367 188.97707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H H H C C C C H C H C H H H S H -0.590866 0.299335 0.300710 0.304343 -0.239436 -0.163806 -0.406095 -0.276275 0.212279 -0.388248 0.208319 -0.309515 0.232808 0.232862 0.241486 -0.771401 0.113500 -1.00000 2.73070312e+00 3.73662802e-01 -1.09596268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9408 0.9498 -0.2786 7.0110 -110.4491 -57.3285 -68.0146 -6.2927 -1.1901 -0.2639 -31.8517 21.2689 10.5828 -6.2927 -1.1901 -0.2639 227.3475 0.2712 -0.4392 0.0163 28.3088 -0.3524 2.0279 1.7503 -0.1246 0.6706 -3978.3275 -341.9959 -109.3245 -134.6631 -20.3044 -9.0889 -0.4181 -2.5959 -0.3177 -530.5020 -605.2708 -85.5610 -2.8706 -1.9308 -6.0927 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -670.4653997 2.994E-9 1.428E-5 -23.6799135,15.8134261,7.8664874,-4.6763509,-0.9114246,-0.1971113 C01 [X(C7H9S1)] 2.730805 0.3735836 -0.1073043 -0.000000927 -0.000010872 -0.000018437 0.000002445 -0.000006489 -0.000025489 -0.000008565 -0.000014382 -0.000017001 0.000007770 -0.000001317 -0.000015727 -0.000001878 0.000004218 -0.000002606 -0.000003118 0.000002825 0.000015715 0.000000970 0.000001314 -0.000001848 -0.000003382 0.000007964 0.000026632 -0.000007108 0.000001228 0.000018091 0.000002708 0.000005674 0.000008708 0.000005282 -0.000001058 -0.000012615 0.000002874 0.000008371 0.000023408 -0.000005185 0.000009229 0.000037370 0.000007251 0.000007756 0.000006568 0.000002350 0.000012705 0.000031441 0.000001229 -0.000013330 -0.000040407 -0.000002717 -0.000013834 -0.000033804 116.1399 AuxInfo=1/0/N:12,8,10,6,7,5;1;16/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.1/rA:17C3HHHC2C3C3C3HC3HC3HHHS1H/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2139 LMORAN ch3c6h5-sh-ts_6311+Gd AM64L-G16RevA.03 45 C1[X(C7H9S)] RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:12,8,10,6,7,5;1;16/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.1/rA:17C3HHHC2C3C3C3HC3HC3HHHS1H/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; ch3c6h5-sh-ts_6311+Gd 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 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 32 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 1.0078250 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-27784.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 10 10 12 16 2 3 4 5 16 5 11 5 5 6 7 8 9 10 11 12 13 12 14 15 17 1.0761 1.0747 1.0748 2.4668 2.2429 2.523 2.5419 2.5953 2.5571 1.4093 1.4083 1.4034 1.0928 1.4028 1.0934 1.3975 1.0887 1.3976 1.0887 1.0864 1.3527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 5 1 1 2 2 2 2 3 3 3 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 2 8 8 10 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 3 4 16 4 16 16 11 11 6 7 3 4 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 7 10 15 15 17 118.2328 118.2602 96.2622 118.4376 98.0894 98.231 125.1922 50.6698 128.803 115.8374 42.2498 42.6139 153.666 91.0909 41.9991 114.6903 128.0018 113.4825 123.3615 114.9676 123.1089 119.7939 117.0971 123.2322 119.5514 117.2162 119.8954 120.3635 119.7411 119.8264 120.4088 119.7647 98.5567 118.9695 120.5177 120.5127 93.8364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 5 5 1 1 16 16 2 2 -1 -2 176.7472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1748 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 3 4 16 6 7 2 3 4 11 11 11 11 1 5 1 1 2 2 3 3 4 4 7 7 1 1 2 2 3 3 4 4 6 6 5 5 9 9 5 5 11 11 5 10 6 6 13 13 7 7 14 14 1 1 1 5 5 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 2 2 2 16 16 16 16 16 5 5 5 5 11 11 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 12 12 12 12 12 12 12 12 11 11 11 17 17 17 17 17 3 4 6 7 7 7 8 9 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 10 11 12 13 12 13 12 14 12 14 2 2 10 15 10 15 8 15 8 15 -82.1219 72.3367 175.1926 -4.0685 -175.7746 177.9199 58.1661 -62.2685 -151.7162 144.1222 173.744 1.7801 2.2117 -2.3184 -172.4743 7.3869 -171.1695 8.6917 164.0228 -16.116 -149.77 30.0912 -0.0387 179.8225 173.538 -6.3042 176.1604 -3.6817 -161.4579 18.7 146.4741 -33.3681 0.0829 -179.7592 -0.0234 179.9262 -179.8881 0.0616 -0.0648 -179.9977 179.7808 -0.1521 3.6947 -176.1568 0.0447 179.9214 -179.9053 -0.0286 -0.0026 -179.8793 179.9307 0.054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03414 0.00011 0.00015 0.00064 0.00073 0.00797 0.00962 0.01159 0.01277 0.01509 0.01511 0.01648 0.01829 0.02205 0.02303 0.02977 0.04612 0.04802 0.04990 0.05209 0.06033 0.06656 0.10159 0.10382 0.10748 0.12129 0.12226 0.12677 0.18571 0.19282 0.24488 0.25121 0.27968 0.30133 0.31637 0.32768 0.32966 0.34144 0.34602 0.34997 0.35492 0.38328 0.43024 0.43681 0.47480 R5 R4 D2 D1 A6 1 0.62675 -0.49275 0.27998 -0.26458 -0.17419 A5 A7 A3 R6 R9 Angle between quadratic step and forces= 70.32 degrees. 1 2 0.00103108 0.00000085 0.00000082 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.03349 2.03097 2.03108 4.66156 4.23843 4.76773 4.80357 4.90434 4.83213 2.66323 2.66128 2.65209 2.06515 2.65099 2.06617 2.64093 2.05734 2.64105 2.05736 2.05296 2.55628 2.06355 2.06403 1.68009 2.06713 1.71198 1.71445 2.18502 0.88435 2.24804 2.02174 0.73740 0.74375 2.68198 1.58984 0.73302 2.00172 2.23405 1.98064 2.15306 2.00656 2.14866 2.09080 2.04373 2.15081 2.08657 2.04581 2.09257 2.10074 2.08988 2.09136 2.10153 2.09029 1.72014 2.07641 2.10343 2.10334 1.63775 3.08482 3.16210 -1.43330 1.26251 3.05769 -0.07101 -3.06785 3.10529 1.01519 -1.08679 -2.64795 2.51541 3.03241 0.03107 0.03860 -0.04046 -3.01024 0.12893 -2.98747 0.15170 2.86274 -0.28128 -2.61398 0.52519 -0.00067 3.13850 3.02881 -0.11003 3.07458 -0.06426 -2.81797 0.32638 2.55645 -0.58238 0.00145 -3.13739 -0.00041 3.14031 -3.13964 0.00107 -0.00113 -3.14155 3.13777 -0.00266 0.06448 -3.07452 0.00078 3.14022 -3.13994 -0.00050 -0.00005 -3.13949 3.14038 0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00002 -0.00042 -0.00351 -0.00026 0.00051 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00057 0.00039 0.00096 -0.00077 0.00005 -0.00001 0.00100 -0.00084 -0.00002 0.00057 -0.00102 0.00119 -0.00033 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00054 -0.00000 0.00000 -0.00000 -0.00002 -0.00018 -0.00024 0.00041 0.00039 0.00040 0.00129 -0.00068 0.00027 0.00027 0.00028 0.00019 0.00025 0.00176 -0.00057 0.00050 0.00074 -0.00174 -0.00171 -0.00255 -0.00252 -0.00164 -0.00161 -0.00131 -0.00128 0.00003 0.00005 0.00162 0.00159 0.00123 0.00120 0.00155 0.00152 0.00197 0.00194 -0.00004 -0.00007 -0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00006 0.00003 -0.00116 -0.00119 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00004 -0.00002 -0.00042 -0.00351 -0.00026 0.00051 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00057 0.00039 0.00096 -0.00077 0.00005 -0.00001 0.00100 -0.00084 -0.00002 0.00057 -0.00102 0.00119 -0.00033 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00054 -0.00000 0.00000 -0.00000 -0.00002 -0.00018 -0.00024 0.00042 0.00039 0.00040 0.00129 -0.00068 0.00027 0.00027 0.00028 0.00019 0.00025 0.00176 -0.00057 0.00050 0.00074 -0.00174 -0.00171 -0.00255 -0.00252 -0.00164 -0.00161 -0.00131 -0.00128 0.00003 0.00005 0.00161 0.00159 0.00123 0.00120 0.00155 0.00152 0.00197 0.00194 -0.00004 -0.00007 -0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00005 0.00003 -0.00116 -0.00119 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00001 2.03349 2.03096 2.03107 4.66152 4.23841 4.76731 4.80006 4.90408 4.83264 2.66323 2.66127 2.65210 2.06514 2.65098 2.06617 2.64094 2.05734 2.64105 2.05736 2.05296 2.55628 2.06355 2.06403 1.68010 2.06711 1.71199 1.71446 2.18559 0.88475 2.24900 2.02097 0.73745 0.74374 2.68298 1.58900 0.73300 2.00229 2.23303 1.98183 2.15274 2.00657 2.14864 2.09082 2.04372 2.15082 2.08656 2.04581 2.09258 2.10073 2.08987 2.09136 2.10153 2.09030 1.72068 2.07641 2.10343 2.10334 1.63773 3.08464 3.16186 -1.43288 1.26290 3.05809 -0.06972 -3.06852 3.10556 1.01546 -1.08651 -2.64776 2.51566 3.03417 0.03050 0.03910 -0.03973 -3.01198 0.12722 -2.99002 0.14918 2.86110 -0.28289 -2.61529 0.52391 -0.00065 3.13855 3.03042 -0.10844 3.07581 -0.06306 -2.81642 0.32790 2.55842 -0.58045 0.00141 -3.13746 -0.00041 3.14032 -3.13967 0.00106 -0.00111 -3.14155 3.13782 -0.00262 0.06333 -3.07570 0.00077 3.14024 -3.13997 -0.00050 -0.00004 -3.13952 3.14041 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.003408 0.001031 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.721451e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 10 10 12 16 2 3 4 5 16 5 11 5 5 6 7 8 9 10 11 12 13 12 14 15 17 1.0761 1.0747 1.0748 2.4668 2.2429 2.523 2.5419 2.5953 2.5571 1.4093 1.4083 1.4034 1.0928 1.4028 1.0934 1.3975 1.0887 1.3976 1.0887 1.0864 1.3527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 5 1 1 2 2 2 2 3 3 3 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 2 8 8 10 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 3 4 16 4 16 16 11 11 6 7 3 4 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 7 10 15 15 17 118.2328 118.2602 96.2622 118.4376 98.0894 98.231 125.1922 50.6698 128.803 115.8374 42.2498 42.6139 153.666 91.0909 41.9991 114.6903 128.0018 113.4825 123.3615 114.9676 123.1089 119.7939 117.0971 123.2322 119.5514 117.2162 119.8954 120.3635 119.7411 119.8264 120.4088 119.7647 98.5567 118.9695 120.5177 120.5127 93.8364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 5 1 16 2 -1 176.7472 -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 3 4 16 6 7 2 3 4 11 11 11 11 1 5 1 1 2 2 3 3 4 4 7 7 1 1 2 2 3 3 4 4 6 6 5 5 9 9 5 5 11 11 5 10 6 6 13 13 7 7 14 1 1 1 5 5 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 2 2 2 16 16 16 16 16 5 5 5 5 11 11 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 12 12 12 12 12 12 12 11 11 11 17 17 17 17 17 3 4 6 7 7 7 8 9 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 10 11 12 13 12 13 12 14 12 14 2 2 10 15 10 15 8 15 8 -82.1219 72.3367 175.1926 -4.0685 -175.7746 177.9199 58.1661 -62.2685 -151.7162 144.1222 173.744 1.7801 2.2117 -2.3184 -172.4743 7.3869 -171.1695 8.6917 164.0228 -16.116 -149.77 30.0912 -0.0387 179.8225 173.538 -6.3042 176.1604 -3.6817 -161.4579 18.7 146.4741 -33.3681 0.0829 -179.7592 -0.0234 179.9262 -179.8881 0.0616 -0.0648 -179.9977 179.7808 -0.1521 3.6947 -176.1568 0.0447 179.9214 -179.9053 -0.0286 -0.0026 -179.8793 179.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 219 A 211 A 211 347 219 34 34 354.0308856152 17 17 17 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 -0.0096426789 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.076079 0.000000 1.074741 1.845859 0.000000 1.074800 1.846174 1.846731 0.000000 2.466792 2.522977 2.595264 2.557052 0.000000 3.525379 3.837312 3.431792 3.375889 1.409320 0.000000 3.331121 2.912726 3.635819 3.533041 1.408287 2.375917 0.000000 4.838336 4.992222 4.785336 4.674757 2.473165 1.403427 2.772206 0.000000 3.635360 4.219827 3.373802 3.373290 2.170482 1.092829 3.381849 2.135670 0.000000 4.696821 4.312523 4.935556 4.791262 2.473186 2.773933 1.402845 2.407965 3.865906 0.000000 3.282114 2.541942 3.737905 3.649697 2.167389 3.381008 1.093368 3.864827 4.309578 2.136917 0.000000 5.321195 5.189230 5.411956 5.265791 2.869961 2.424416 2.423117 1.397522 3.394132 1.397581 3.394539 0.000000 5.689210 5.959809 5.551340 5.445202 3.451316 2.167839 3.860850 1.088696 2.451758 3.396455 4.953520 2.155894 0.000000 5.473177 4.922041 5.781084 5.622933 3.451198 3.862588 2.167807 3.396616 4.954613 1.088709 2.454192 2.156211 4.298727 0.000000 6.405256 6.245743 6.490510 6.328063 3.956342 3.413076 3.411939 2.162229 4.289042 2.162230 4.290038 1.086382 2.489291 2.489665 0.000000 2.242881 2.591329 2.619922 2.622203 4.707537 5.721485 5.439418 7.062983 5.659670 6.833263 5.126048 7.548766 7.869944 7.498886 8.629143 0.000000 2.695620 3.443487 2.759024 2.793475 5.022459 5.757890 6.020922 7.152018 5.439190 7.368134 5.929306 7.865334 7.813974 8.164322 8.945887 1.352724 0.000000 C7H9S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:12,8,10,6,7,5;1;16/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3;1.1/rA:17C3HHHC2C3C3C3HC3HC3HHHS1H/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;/rC:;;;;;;;;;;;;;;;;; 5.4183375 0.4929828 0.4537496 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= 211 RedAO= T EigKep= 3.39D-06 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 218 218 218 218 218 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -670.465399720348 -670.465399720 1 6.685988659166e+02 -2.298018826592e+03 6.049267439896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 142986229 LenY= 142937827 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. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 5214 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=257071942. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.11D-14 1.85D-09 XBig12= 4.08D+02 1.42D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.11D-14 1.85D-09 XBig12= 4.61D+01 1.92D+00. 51 vectors produced by pass 2 Test12= 1.11D-14 1.85D-09 XBig12= 9.91D-01 2.05D-01. 51 vectors produced by pass 3 Test12= 1.11D-14 1.85D-09 XBig12= 4.89D-03 1.16D-02. 51 vectors produced by pass 4 Test12= 1.11D-14 1.85D-09 XBig12= 1.00D-05 4.38D-04. 49 vectors produced by pass 5 Test12= 1.11D-14 1.85D-09 XBig12= 1.29D-08 1.49D-05. 11 vectors produced by pass 6 Test12= 1.11D-14 1.85D-09 XBig12= 1.61D-11 4.01D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 1.85D-09 XBig12= 1.81D-14 1.58D-08. 1 vectors produced by pass 8 Test12= 1.11D-14 1.85D-09 XBig12= 8.89D-16 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 319 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.459 3.942 173.076 1.688 0.350 122.380 349.036 6.874 184.132 1.902 0.368 118.589 (Enter /mnt/data/applications/G16/g16/l716.exe) PT2802S 2020-03-31T21:16:15.000+02:00 -88.78978 -10.18363 -10.15699 -10.15685 -10.15591 -10.14739 -10.14680 -10.11394 -7.87609 -5.83965 -5.83552 -5.83126 -0.82720 -0.72181 -0.71229 -0.69629 -0.63011 -0.57569 -0.56472 -0.49032 -0.42833 -0.42246 -0.41221 -0.40946 -0.39662 -0.36430 -0.34844 -0.34697 -0.31372 -0.27430 -0.23869 -0.22911 -0.21073 -0.15690 0.00061 0.00185 0.00351 0.01117 0.02218 0.03209 0.04431 0.04819 0.04825 0.05944 0.06234 0.06787 0.07084 0.08215 0.08616 0.08882 0.09029 0.10251 0.11502 0.13196 0.13556 0.13693 0.14200 0.14655 0.15211 0.15972 0.16963 0.17555 0.18325 0.19538 0.19907 0.21047 0.21150 0.21895 0.22179 0.22249 0.23482 0.24191 0.24990 0.25620 0.26862 0.27338 0.27713 0.29161 0.30485 0.32981 0.34157 0.34411 0.35010 0.35314 0.35896 0.36565 0.41994 0.43640 0.45460 0.46965 0.51698 0.52625 0.54390 0.54698 0.55558 0.57521 0.58228 0.58701 0.60072 0.60769 0.62705 0.63668 0.64222 0.65235 0.69438 0.69750 0.70101 0.70685 0.71822 0.73949 0.75488 0.75871 0.79413 0.80813 0.82568 0.83195 0.84178 0.84830 0.85984 0.86557 0.86961 0.87666 0.89323 0.91043 0.92085 0.98856 1.02742 1.03636 1.04105 1.04789 1.08256 1.12115 1.22117 1.22780 1.24312 1.26524 1.27083 1.34302 1.38499 1.42443 1.53461 1.53831 1.56063 1.56284 1.60935 1.64759 1.66557 1.71335 1.73785 1.75906 1.78329 1.79624 1.82857 1.85136 1.85683 1.91300 1.94121 1.95511 1.99823 2.01000 2.02299 2.04087 2.24959 2.25345 2.28528 2.30402 2.35939 2.39437 2.42442 2.42998 2.43359 2.49342 2.52376 2.62024 2.63421 2.66456 2.73664 2.77748 2.80356 2.87647 2.89708 2.92410 2.94543 3.08144 3.11391 3.14584 3.16763 3.18124 3.30238 3.30821 3.30984 3.32268 3.43517 3.60552 3.62939 3.71554 4.01964 4.03165 4.78922 7.80934 17.34935 17.38189 17.44103 23.30486 23.47957 23.84776 23.86994 24.03912 24.04286 24.14367 188.97707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H H H C C C C H C H C H H H S H -0.590866 0.299335 0.300710 0.304343 -0.239437 -0.163806 -0.406095 -0.276275 0.212279 -0.388248 0.208319 -0.309515 0.232808 0.232862 0.241486 -0.771401 0.113500 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 C C C C C C C S 0.313522 -0.239437 0.048473 -0.197776 -0.043467 -0.155386 -0.068029 -0.657901 -1.00000 2.73070306e+00 3.73662361e-01 -1.09596271e-01 3.80458503e+02 3.94219338e+00 1.73075636e+02 1.68846999e+00 3.50319374e-01 1.22379687e+02 -517.6700 -15.2313 -5.5249 -0.0018 -0.0018 -0.0017 11.5979 25.5683 38.9353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -517.6696 22.0296 37.9243 57.9759 137.3286 156.7679 213.4664 225.4320 372.9739 424.0920 567.1797 612.3933 628.8538 703.5803 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