Gaussian 16 GINC-KIMIK2049 LMORAN ch3c6h5-sch2ch3_6311+Gd AM64L-G16RevA.03 29-Apr-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 23 23 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FOpt #p opt=maxstep=4 freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3 140.16129999999998 -1 1 AuxInfo=1/0/N:1,12,8,10,6,7,5;20,17,16/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;3.1/rA:23CHHHC3C3C3C3HC3HC3HHHS1CHHCHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-30715.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=maxstep=4 freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=water 1/8=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 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 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3c6h5-sch2ch3_6311+Gd 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 32 12 1 1 12 1 1 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 0 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 (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 R22 R23 R24 1 1 1 1 2 5 5 6 6 7 7 8 8 10 10 11 12 16 17 17 17 20 20 20 2 3 4 5 16 6 7 8 9 10 11 12 13 12 14 16 15 17 18 19 20 21 22 23 1.0923 1.0948 1.0948 1.5083 3.0376 1.4025 1.3998 1.3941 1.0867 1.3974 1.0868 1.3974 1.0857 1.3946 1.0857 2.8972 1.0853 1.8562 1.096 1.096 1.5279 1.0987 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 10 6 6 12 7 7 12 7 8 8 10 2 2 11 16 16 16 18 18 19 17 17 17 21 21 22 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 4 5 4 5 5 16 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 16 10 15 15 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 107.9845 108.0103 111.6067 106.8473 111.0915 111.1034 159.6949 120.4211 121.2985 118.2804 121.032 119.3136 119.6543 120.8786 119.4354 119.6859 120.1515 119.8065 120.0421 120.2825 119.65 120.0674 160.4005 119.3749 120.2711 120.354 47.4173 157.7925 154.5495 109.214 109.205 114.0905 106.226 108.9029 108.9071 111.3673 111.0412 111.057 107.8683 107.8466 107.4916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 5 5 9 9 5 5 11 11 5 10 6 6 13 13 7 7 14 14 7 7 2 2 2 11 11 11 16 16 16 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 2 2 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 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 5 5 5 5 5 5 16 16 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 12 12 12 12 12 12 12 12 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 16 16 16 6 7 6 7 6 7 11 17 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 16 16 10 15 10 15 8 15 8 15 2 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -116.9132 127.8759 5.4652 179.5828 -0.4605 -59.8399 120.1169 58.9644 -121.0789 -5.6381 -179.1234 179.9232 -0.0552 -0.0348 179.9868 -179.9396 0.0382 0.0181 179.9958 0.0335 -179.984 -179.9881 -0.0057 0.0 -179.9943 -179.9777 0.028 -4.1523 175.8257 -0.0146 -179.993 -179.997 0.0246 -0.002 179.9765 179.9924 -0.0292 4.6087 178.8816 -111.0282 4.7411 126.8558 80.1816 -164.0492 -41.9344 -179.8421 -59.609 59.9416 57.8712 178.1044 -62.3451 -57.5639 62.6692 -177.7802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 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. NBasis= 267 RedAO= T EigKep= 1.46D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Berny optimization. local minimum Step number 53 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00011 0.00018 0.00030 0.00242 0.00329 0.00864 0.01123 0.01755 0.01940 0.02094 0.02105 0.02142 0.02151 0.02163 0.02344 0.02457 0.03922 0.04626 0.05198 0.05487 0.05711 0.06319 0.07046 0.09374 0.09659 0.11365 0.12796 0.13126 0.14969 0.15510 0.15967 0.16001 0.16005 0.16148 0.16601 0.20153 0.21427 0.22017 0.22383 0.23261 0.24014 0.30466 0.30974 0.32852 0.33492 0.33927 0.34149 0.34226 0.34468 0.34863 0.35185 0.35288 0.35304 0.35339 0.35516 0.37776 0.39057 0.41015 0.41979 0.45208 0.46396 0.54669 -4.47472397e-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 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 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 2.06420 2.06856 2.06921 2.85024 5.74442 2.65028 2.64536 2.63453 2.05356 2.64057 2.05384 2.64063 2.05162 2.63540 2.05173 5.48323 2.05086 3.50803 2.07119 2.07121 2.88731 2.07620 2.06898 2.06896 1.88600 1.88331 1.94778 1.86484 1.94008 1.93856 2.78947 2.10202 2.11677 2.06439 2.11235 2.08249 2.08834 2.10980 2.08437 2.08902 2.09708 2.09096 2.09514 2.09925 2.08838 2.09555 2.79873 2.08350 2.09917 2.10052 0.82664 2.75513 2.70029 1.90588 1.90575 1.99211 1.85396 1.90066 1.90047 1.94350 1.93830 1.93872 1.88237 1.88216 1.87603 -2.19717 2.07547 -0.05900 -3.09976 0.04407 -0.99290 2.15094 1.08102 -2.05833 0.02314 -3.05963 -3.13911 0.00333 0.00031 -3.14044 3.13877 -0.00403 -0.00062 3.13976 0.00028 -3.14096 3.14103 -0.00021 0.00035 3.14150 -3.14003 0.00112 -0.10427 3.03612 -0.00056 -3.14119 3.14067 0.00005 0.00025 3.14087 -3.14089 -0.00027 0.09531 -3.09819 -1.72783 0.29240 2.42371 1.51519 -2.74776 -0.61645 -3.14099 -1.04287 1.04406 1.00769 3.10581 -1.09045 -1.00680 1.09133 -3.10493 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00014 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00021 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00011 -0.00009 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00259 -0.00257 -0.00252 0.00086 0.00091 0.00091 0.00097 0.00092 0.00098 0.00193 0.00183 0.00008 0.00008 0.00002 0.00003 -0.00008 -0.00010 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00003 0.00001 -0.00070 -0.00072 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00043 0.00054 0.00058 0.00057 0.00058 0.00038 0.00038 0.00038 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00027 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00013 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00006 0.00005 0.00003 -0.00009 -0.00002 -0.00010 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00009 -0.00008 -0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00022 -0.00001 0.00004 -0.00003 0.00013 -0.00028 0.00016 0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00006 0.00007 0.00006 0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00009 -0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00003 -0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00005 0.00009 0.00006 0.00006 0.00004 -0.00007 -0.00007 -0.00009 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00042 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00008 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00005 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00006 -0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00027 -0.00001 0.00003 -0.00002 0.00011 -0.00017 0.00007 0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00255 -0.00258 -0.00258 0.00093 0.00097 0.00093 0.00097 0.00091 0.00095 0.00194 0.00174 0.00008 0.00010 0.00004 0.00006 -0.00009 -0.00011 -0.00005 -0.00007 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00004 0.00002 -0.00076 -0.00078 -0.00003 -0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00048 0.00063 0.00064 0.00064 0.00062 0.00030 0.00030 0.00029 0.00003 0.00002 0.00005 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00006 2.06419 2.06855 2.06920 2.85025 5.74400 2.65028 2.64535 2.63454 2.05356 2.64057 2.05384 2.64062 2.05161 2.63540 2.05173 5.48330 2.05086 3.50802 2.07119 2.07121 2.88732 2.07620 2.06897 2.06895 1.88600 1.88333 1.94782 1.86486 1.94003 1.93854 2.78941 2.10199 2.11682 2.06438 2.11237 2.08249 2.08833 2.10979 2.08443 2.08897 2.09708 2.09094 2.09517 2.09927 2.08837 2.09555 2.79845 2.08349 2.09919 2.10051 0.82675 2.75496 2.70035 1.90589 1.90576 1.99211 1.85394 1.90066 1.90045 1.94348 1.93830 1.93872 1.88237 1.88214 1.87605 -2.19972 2.07289 -0.06158 -3.09883 0.04505 -0.99197 2.15191 1.08193 -2.05738 0.02508 -3.05789 -3.13903 0.00343 0.00035 -3.14038 3.13869 -0.00414 -0.00067 3.13970 0.00029 -3.14096 3.14101 -0.00024 0.00036 3.14150 -3.14000 0.00114 -0.10503 3.03535 -0.00060 -3.14119 3.14065 0.00006 0.00028 3.14087 -3.14086 -0.00027 0.09579 -3.09756 -1.72720 0.29303 2.42433 1.51550 -2.74746 -0.61616 -3.14097 -1.04285 1.04411 1.00769 3.10581 -1.09042 -1.00676 1.09136 -3.10488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001513 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.289929e-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 1 1 1 1 2 5 5 6 6 7 7 8 8 10 10 11 12 16 17 17 17 20 20 20 2 3 4 5 16 6 7 8 9 10 11 12 13 12 14 16 15 17 18 19 20 21 22 23 1.0923 1.0946 1.095 1.5083 3.0398 1.4025 1.3999 1.3941 1.0867 1.3973 1.0868 1.3974 1.0857 1.3946 1.0857 2.9016 1.0853 1.8564 1.096 1.096 1.5279 1.0987 1.0949 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 10 6 6 12 7 7 12 7 8 8 10 2 2 11 16 16 16 18 18 19 17 17 17 21 21 22 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 4 5 4 5 5 16 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 16 10 15 15 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.0597 107.9059 111.5997 106.8473 111.1581 111.0716 159.8247 120.4371 121.2823 118.2806 121.029 119.3178 119.6533 120.8824 119.4255 119.692 120.154 119.8032 120.0428 120.2784 119.6551 120.0665 160.3552 119.3756 120.2733 120.351 47.3632 157.8573 154.7151 109.1986 109.1912 114.1393 106.2242 108.8997 108.8891 111.3542 111.0563 111.0802 107.8518 107.8396 107.4885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 5 5 9 9 5 5 11 11 5 10 6 6 13 13 7 7 14 14 7 7 2 2 2 11 11 11 16 16 16 18 18 18 19 19 1 1 1 1 1 1 1 1 1 2 2 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 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 5 5 5 5 5 5 16 16 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 12 12 12 12 12 12 12 12 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 16 16 16 6 7 6 7 6 7 11 17 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 16 16 10 15 10 15 8 15 8 15 2 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -125.8885 118.9157 -3.3804 -177.6033 2.5253 -56.889 123.2396 61.9379 -117.9335 1.3256 -175.304 -179.8576 0.1909 0.0176 -179.934 179.8385 -0.2308 -0.0356 179.8951 0.0163 -179.9635 179.9677 -0.0122 0.0199 179.9945 -179.9106 0.0639 -5.9745 173.9571 -0.0324 -179.9767 179.9474 0.0031 0.0145 179.9588 -179.96 -0.0156 5.4607 -177.5132 -98.9976 16.7532 138.8682 86.8141 -157.4351 -35.3201 -179.9657 -59.752 59.82 57.7363 177.95 -62.478 -57.6851 62.5285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0136399130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.16129999999998 AuxInfo=1/0/N:1,12,8,10,6,7,5;20,17,16/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;3.1/rA:23CHHHC3C3C3C3HC3HC3HHHS1CHHCHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.092338 0.000000 1.094849 1.769299 0.000000 1.094780 1.769532 1.758412 0.000000 1.508315 2.163703 2.159221 2.159316 0.000000 2.526730 3.437840 2.844253 2.838685 1.402514 0.000000 2.535393 2.643937 3.258006 3.263498 1.399822 2.405596 0.000000 3.814319 4.597290 4.163510 4.160400 2.434436 1.394098 2.784676 0.000000 2.721295 3.782272 2.778037 2.767192 2.154146 1.086701 3.391470 2.150241 0.000000 3.821513 4.038699 4.458553 4.463091 2.433101 2.781710 1.397380 2.410247 3.868401 0.000000 2.738979 2.389774 3.498966 3.507708 2.153160 3.392862 1.086849 3.871509 4.292373 2.153651 0.000000 4.327302 4.842280 4.827567 4.828577 2.819022 2.419349 2.421318 1.397397 3.401509 1.394551 3.402865 0.000000 4.677024 5.550821 4.909625 4.904510 3.413863 2.151012 3.870322 1.085670 2.471417 3.396299 4.957163 2.156487 0.000000 4.686568 4.711714 5.350769 5.357108 3.411576 3.867413 2.152344 3.396979 4.954110 1.085731 2.472750 2.154246 4.297656 0.000000 5.412574 5.908474 5.892284 5.893531 3.904298 3.403822 3.406367 2.158591 4.298177 2.156905 4.300107 1.085277 2.488002 2.486960 0.000000 4.079747 3.037641 4.636959 4.675322 4.511576 5.910905 3.937975 6.674574 6.560786 5.009549 2.897185 6.298959 7.749740 5.035847 7.166240 0.000000 5.880764 4.807636 6.376254 6.399788 6.365775 7.763724 5.716538 8.485164 8.412290 6.660883 4.642317 8.005813 9.566422 6.498959 8.798137 1.856221 0.000000 6.389906 5.341831 6.759102 7.035265 6.818009 8.197237 6.117362 8.869261 8.867830 6.989496 5.053623 8.338949 9.946703 6.765359 9.091349 2.446597 1.096006 0.000000 6.123222 5.031153 6.557072 6.525995 6.831973 8.232171 6.370182 9.082191 8.771414 7.434410 5.334352 8.735149 10.148757 7.379283 9.589001 2.446496 1.096039 1.753244 0.000000 6.787582 5.761229 7.444565 7.219711 7.078883 8.439910 6.254032 9.012737 9.174336 7.004475 5.184595 8.377238 10.092334 6.669986 9.063398 2.845201 1.527865 2.149556 2.149635 0.000000 7.814449 6.766970 8.427848 8.235594 8.156471 9.524664 7.337793 10.102538 10.247006 8.070416 6.263210 9.449962 11.183342 7.694583 10.114898 3.820952 2.182818 2.491332 2.489481 1.098685 0.000000 6.634035 5.643474 7.392821 6.912605 6.954615 8.286372 6.203735 8.885128 8.984874 6.980258 5.187010 8.307390 9.945864 6.709829 9.011275 3.055929 2.175825 3.068794 2.515365 1.094835 1.773114 0.000000 6.886476 5.927610 7.577252 7.402424 6.945229 8.255968 5.946728 8.670614 9.084034 6.505867 4.900454 7.891683 9.742949 6.028082 8.480925 3.059010 2.176022 2.513401 3.068927 1.094835 1.772869 1.765753 0.000000 2.4511536 0.3294239 0.2954989 -10.16782 -10.16568 -10.15933 -10.15406 -10.14117 -7.82596 -5.79046 -5.78308 -5.78295 -0.85611 -0.76862 -0.74633 -0.74317 -0.67998 -0.62866 -0.60239 -0.58088 -0.53741 -0.50815 -0.45762 -0.44991 -0.42632 -0.41721 -0.41394 -0.40534 -0.39661 -0.37750 -0.35655 -0.35341 -0.33936 -0.33639 -0.33341 -0.27696 -0.25507 -0.24499 -0.16887 -0.16732 -0.01410 -0.00911 0.00897 0.01664 0.02651 0.03327 0.03762 0.04381 0.05012 0.05603 0.05818 0.06081 0.07049 0.07647 0.07973 0.08121 0.08555 0.08969 0.09729 0.10422 0.11120 0.11760 0.12077 0.12528 0.12992 0.13447 0.13929 0.14114 0.14702 0.15519 0.16208 0.16827 0.17925 0.18327 0.18463 0.18775 0.18961 0.19373 0.19739 0.20719 0.20881 0.21595 0.22141 0.22306 0.22755 0.23720 0.24008 0.24342 0.24621 0.26041 0.26432 0.26894 0.27431 0.27683 0.28065 0.28421 0.30422 0.31737 0.32642 0.34341 0.34783 0.36158 0.37351 0.37992 0.40784 0.42940 0.43997 0.44300 0.45442 0.46771 0.47693 0.48209 0.50257 0.51614 0.53501 0.53769 0.54504 0.55506 0.56186 0.57603 0.58210 0.58418 0.60025 0.60471 0.62567 0.62847 0.62953 0.64008 0.64361 0.64685 0.65879 0.66436 0.68251 0.70461 0.70673 0.70889 0.71573 0.72729 0.74658 0.75823 0.76917 0.78416 0.80368 0.83236 0.84800 0.85202 0.86283 0.87163 0.87536 0.88073 0.90651 0.92231 0.92702 0.93398 0.93961 0.96017 0.97802 1.01337 1.02985 1.03814 1.03990 1.05100 1.10135 1.12980 1.14370 1.20919 1.22931 1.23768 1.26625 1.28423 1.32744 1.39283 1.49112 1.53772 1.53966 1.54470 1.55282 1.56083 1.56527 1.59951 1.61044 1.64664 1.65193 1.67426 1.71533 1.74811 1.76468 1.78523 1.79008 1.79219 1.80345 1.84489 1.86474 1.88691 1.89739 1.91970 1.93053 1.93579 1.97998 2.00559 2.01514 2.04938 2.05477 2.14557 2.25352 2.27002 2.28884 2.32259 2.33760 2.39038 2.42748 2.48472 2.50113 2.50803 2.51345 2.53038 2.53661 2.54447 2.60369 2.65016 2.65315 2.70287 2.77109 2.79295 2.79333 2.88436 2.89020 2.90753 2.95138 3.07193 3.09240 3.12121 3.13928 3.14427 3.15715 3.17280 3.17873 3.25100 3.29863 3.30722 3.32269 3.36053 3.44819 3.55865 3.63240 3.68093 3.79841 3.91105 4.03258 4.14767 4.79367 7.90534 17.41326 17.43009 17.56023 23.30362 23.47069 23.66477 23.68114 23.86269 23.86697 24.03455 24.04524 24.14606 189.06419 8.4251 0.7903 -0.9727 8.5178 -88.9991 -74.4920 -79.8277 0.3898 0.3470 -4.0985 -7.8928 6.6142 1.2786 0.3898 0.3470 -4.0985 -11.1885 36.8412 -1.8361 -5.2889 13.8679 -2.1503 -30.6561 11.7471 1.5434 -10.0399 -4328.4609 -732.4885 -234.5153 -310.8945 84.9404 -302.6219 78.2060 93.5688 92.9530 -871.8605 -836.7657 -158.1185 -18.3475 32.6094 -91.2357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.16129999999998 AuxInfo=1/0/N:1,12,8,10,6,7,5;20,17,16/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;3.1/rA:23CHHHC3C3C3C3HC3HC3HHHS1CHHCHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.092328 0.000000 1.094636 1.769962 0.000000 1.094979 1.768513 1.758400 0.000000 1.508283 2.163580 2.159860 2.159042 0.000000 2.526863 3.437526 2.826292 2.858069 1.402467 0.000000 2.535198 2.643906 3.275754 3.245202 1.399862 2.405591 0.000000 3.814400 4.596934 4.152486 4.172721 2.434390 1.394136 2.784605 0.000000 2.721635 3.782008 2.743219 2.804116 2.154145 1.086698 3.391497 2.150261 0.000000 3.821358 4.038513 4.472708 4.448778 2.433135 2.781784 1.397327 2.410263 3.868471 0.000000 2.738492 2.389744 3.526581 3.478367 2.153087 3.392780 1.086845 3.871434 4.292305 2.153665 0.000000 4.327255 4.841982 4.829941 4.826796 2.819006 2.419382 2.421261 1.397361 3.401517 1.394596 3.402869 0.000000 4.677148 5.550409 4.891821 4.923929 3.413798 2.151010 3.870249 1.085668 2.471382 3.396322 4.957086 2.156461 0.000000 4.686386 4.711614 5.370817 5.336580 3.411638 3.867485 2.152349 3.396979 4.954179 1.085730 2.472878 2.154275 4.297660 0.000000 5.412522 5.908142 5.894868 5.891570 3.904277 3.403862 3.406291 2.158578 4.298189 2.156909 4.300110 1.085271 2.488011 2.486937 0.000000 4.082538 3.039814 4.671448 4.645333 4.515315 5.914447 3.942153 6.678264 6.564063 5.013536 2.901598 6.302836 7.753327 5.039781 7.170036 0.000000 5.883730 4.810431 6.407318 6.372788 6.370264 7.768045 5.722112 8.490081 8.416016 6.666857 4.648244 8.011466 9.571185 6.505502 8.803991 1.856371 0.000000 6.357708 5.299081 6.744631 6.972255 6.815699 8.194512 6.145331 8.886604 8.848927 7.039158 5.088639 8.379755 9.961283 6.837709 9.143791 2.446538 1.096029 0.000000 6.132377 5.043489 6.611463 6.490706 6.835022 8.235273 6.366947 9.081079 8.778046 7.426761 5.329631 8.729274 10.148218 7.367303 9.580745 2.446441 1.096035 1.753237 0.000000 6.825399 5.806870 7.498669 7.249513 7.094050 8.455171 6.244122 9.011029 9.202725 6.974839 5.169080 8.355228 10.092788 6.619288 9.030621 2.846132 1.527898 2.149561 2.149429 0.000000 7.846684 6.805158 8.477333 8.257913 8.170053 9.538512 7.330889 10.102053 10.272137 8.047032 6.252226 9.432409 11.184657 7.653919 10.087937 3.821566 2.182677 2.490275 2.489793 1.098678 0.000000 6.708487 5.734743 7.489357 6.984796 6.978874 8.311172 6.173415 8.873173 9.038500 6.908064 5.144537 8.251609 9.938771 6.593366 8.932736 3.058536 2.176057 3.068925 2.514436 1.094856 1.772939 0.000000 6.917536 5.963327 7.609002 7.438501 6.960887 8.271576 5.944004 8.673681 9.108914 6.487527 4.893687 7.879282 9.747522 5.992325 8.459962 3.059477 2.176349 2.514607 3.069017 1.094845 1.772793 1.765743 0.000000 2.4438995 0.3299179 0.2946961 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= 277 277 277 277 277 MxSgAt= 23 MxSgA2= 23. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136392342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136384316 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136369385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136350949 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136325462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136291796 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136255602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136478797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136305222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136310853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136277615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136533402 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0135549544 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0135165845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0135689401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136356077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136278353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136227623 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0135685557 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136274433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136584175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136882095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136244081 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0135603646 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136274387 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136021040 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136259142 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136195715 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136284555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136319599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136334196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136339671 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136348977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136357371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136340780 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136340738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136323013 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136305256 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136289111 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136280454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136282776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136293673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136306129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136321095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136326996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136328589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136329866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136327406 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136322169 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136318275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136321603 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136325915 PCM SMD-Coulomb. Total charges None On-the-fly selection 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. NBasis= 267 RedAO= T EigKep= 1.46D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 277 277 277 277 277 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -748.859737488659 -749.018474540560 -0.158737051901 -749.216672749971 -0.198198209411 -749.221786556477 -0.005113806507 -749.223454783549 -0.001668227072 -749.223499671275 -0.000044887726 -749.223504467903 -0.000004796628 -749.223504669416 -0.000000201513 -749.223504705251 -0.000000035835 -749.223504709200 -0.000000003949 -749.223504709385 -0.000000000186 -749.223504709396 -0.000000000011 -749.223504709391 0.000000000005 -749.223504709397 -0.000000000005 -749.223504709390 0.000000000007 -749.223504709 15 7.469479630895e+02 -2.800673201412e+03 7.910044110898e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 393058610 LenY= 392981440 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. 3.31469532e+00 3.10931955e-01 -3.82676277e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 16 6 1 1 6 1 1 1 0.000040163 -0.000018611 -0.000007113 0.000002199 0.000019945 -0.000005520 -0.000015662 -0.000006360 -0.000012936 -0.000022735 0.000014193 -0.000000321 0.000014249 0.000000243 0.000000809 -0.000018040 -0.000001408 -0.000001322 0.000006107 -0.000012053 0.000000133 0.000004923 -0.000010384 0.000010727 0.000003650 -0.000000172 -0.000001265 -0.000007086 0.000004917 0.000004389 0.000002018 0.000002191 0.000005616 0.000005185 0.000005488 0.000000646 -0.000001178 0.000002203 0.000001022 -0.000000832 -0.000000048 0.000005264 -0.000001355 0.000000789 0.000005209 -0.000011776 0.000002066 0.000002888 0.000004333 -0.000016110 -0.000004522 -0.000001886 0.000014442 0.000007828 -0.000002694 0.000000183 -0.000008194 0.000010976 0.000027298 0.000001560 0.000004326 -0.000004144 -0.000000419 -0.000008770 -0.000015992 -0.000000258 -0.000006115 -0.000008676 -0.000004220 0.000040163 0.000010082 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -749.223508512462 -749.223509343449 -0.000000830988 -749.223509352676 -0.000000009227 -749.223509353123 -0.000000000447 -749.223509353524 -0.000000000401 -749.223509353538 -0.000000000014 -749.223509353561 -0.000000000023 -749.223509353554 0.000000000006 -749.223509354 8 7.469474048857e+02 -2.800455697161e+03 7.908938802527e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 393058610 LenY= 392981440 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 /mnt/data/applications/G16/g16/l716.exe) PT58263.600S 2020-04-29T23:16:23.000+02:00 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 C H H H C C C C H C H C H H H S C H H C H H H -1.368160 0.293917 0.274261 0.273148 0.960451 -0.252415 -0.376201 -0.156255 0.256124 -0.725151 0.286148 -0.248870 0.254124 0.256100 0.253379 -1.100323 -0.209923 0.218236 0.218213 -0.800925 0.225913 0.234231 0.233975 -1.00000 -10.16784 -10.16573 -10.15936 -10.15409 -10.14121 -7.82599 -5.79049 -5.78310 -5.78297 -0.85613 -0.76864 -0.74632 -0.74319 -0.68001 -0.62870 -0.60242 -0.58090 -0.53741 -0.50817 -0.45764 -0.44993 -0.42633 -0.41723 -0.41395 -0.40537 -0.39662 -0.37752 -0.35656 -0.35345 -0.33939 -0.33641 -0.33344 -0.27697 -0.25507 -0.24501 -0.16888 -0.16735 -0.01410 -0.00914 0.00899 0.01660 0.02651 0.03316 0.03786 0.04346 0.05036 0.05616 0.05793 0.06030 0.07108 0.07655 0.08002 0.08120 0.08532 0.08994 0.09694 0.10453 0.11175 0.11736 0.12098 0.12515 0.13114 0.13476 0.13887 0.14295 0.14723 0.15319 0.16284 0.16840 0.17953 0.18371 0.18503 0.18779 0.18920 0.19281 0.19646 0.20712 0.20902 0.21654 0.22158 0.22217 0.22752 0.23782 0.24025 0.24299 0.24671 0.25974 0.26450 0.26843 0.27477 0.27676 0.28089 0.28515 0.30436 0.31802 0.32702 0.34345 0.34769 0.36167 0.37302 0.37918 0.40930 0.42949 0.44005 0.44358 0.45332 0.46975 0.47796 0.48156 0.50288 0.51530 0.53529 0.53770 0.54519 0.55528 0.56010 0.57596 0.58167 0.58411 0.60006 0.60521 0.62683 0.62805 0.62948 0.63976 0.64351 0.64638 0.65901 0.66435 0.68082 0.70532 0.70645 0.70891 0.71569 0.72771 0.74651 0.75773 0.76938 0.78435 0.80380 0.83234 0.84811 0.85247 0.86262 0.87187 0.87681 0.88097 0.90606 0.92239 0.92785 0.93387 0.93858 0.95979 0.97531 1.01340 1.03014 1.03808 1.03990 1.05184 1.10082 1.13118 1.14373 1.20918 1.22932 1.23765 1.26653 1.28340 1.32747 1.39275 1.49110 1.53767 1.53951 1.54400 1.55373 1.56042 1.56496 1.59927 1.61054 1.64614 1.65220 1.67404 1.71672 1.74836 1.76450 1.78460 1.79005 1.79187 1.80148 1.84485 1.86474 1.88659 1.89746 1.92169 1.93060 1.93579 1.98008 2.00554 2.01561 2.04986 2.05461 2.14558 2.25353 2.27003 2.28887 2.32243 2.33776 2.39039 2.42756 2.48488 2.50061 2.50796 2.51418 2.53014 2.53510 2.54493 2.60352 2.65009 2.65344 2.70256 2.77110 2.79255 2.79374 2.88415 2.89032 2.90744 2.95211 3.07189 3.09271 3.12119 3.13941 3.14324 3.15742 3.17201 3.17881 3.25113 3.29866 3.30716 3.32270 3.36027 3.44813 3.55878 3.63233 3.68090 3.79898 3.91109 4.03267 4.14775 4.79365 7.90336 17.41251 17.43077 17.56106 23.30348 23.47088 23.66469 23.68134 23.86293 23.86692 24.03454 24.04524 24.14603 189.06179 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 C H H H C C C C H C H C H H H S C H H C H H H -1.360954 0.293652 0.271708 0.275358 0.952949 -0.264839 -0.360609 -0.158282 0.256182 -0.724187 0.286093 -0.248252 0.254143 0.256139 0.253397 -1.106634 -0.208092 0.218328 0.218490 -0.798958 0.226324 0.234256 0.233789 -1.00000 3.32979219e+00 3.10983413e-01 -2.75527677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4635 0.7904 -0.7003 8.5291 -89.0578 -74.3111 -79.9595 0.4513 0.0412 -3.7733 -7.9484 6.7984 1.1500 0.4513 0.0412 -3.7733 -10.5511 36.8893 2.1696 -3.9699 14.2253 0.2707 -31.6181 11.9118 2.4769 -9.7547 -4329.3931 -748.3698 -219.7888 -309.1006 86.8687 -304.2729 77.7149 90.9576 91.9058 -872.7271 -836.9596 -159.2051 -13.9014 32.6365 -91.6428 0 -749.2235094 4.505E-9 4.887E-6 -5.909426,5.0544482,0.8549778,0.3355325,0.0306486,-2.8053739 C01 [X(C9H13S1)] 4.1861505 0.0528834 -0.329694 -0.000003403 -0.000001717 -0.000011188 0.000000834 0.000012445 -0.000001215 0.000000983 -0.000005955 0.000000420 0.000003668 -0.000002720 0.000002509 -0.000010648 -0.000011725 0.000006871 0.000007043 -0.000002419 0.000000551 0.000001480 0.000015804 -0.000008744 -0.000001278 0.000004144 0.000003044 0.000000920 0.000000352 0.000002350 0.000006744 -0.000002825 0.000003664 0.000003322 -0.000006492 0.000006508 -0.000003306 -0.000002670 0.000002894 -0.000000180 0.000000824 0.000002204 -0.000001559 0.000000381 0.000002359 -0.000001842 -0.000000753 0.000003573 -0.000000850 -0.000004372 -0.000001328 0.000004136 0.000007089 0.000001485 -0.000002137 0.000003050 -0.000003421 -0.000002743 0.000000112 -0.000002287 0.000004457 -0.000007154 -0.000010513 0.000000428 0.000000992 -0.000001395 -0.000001330 0.000000508 0.000001662 -0.000004737 0.000003101 -0.000000001 140.16129999999998 AuxInfo=1/0/N:1,12,8,10,6,7,5;20,17,16/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;3.1/rA:23CHHHC3C3C3C3HC3HC3HHHS1CHHCHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2049 LMORAN ch3c6h5-sch2ch3_6311+Gd AM64L-G16RevA.03 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 0 0 0 0 0 0 140.16129999999998 AuxInfo=1/0/N:1,12,8,10,6,7,5;20,17,16/E:(3,4)(5,6);/CRV:2.3,3.3,4.3,5.3,6.3,7.3;3.1/rA:23CHHHC3C3C3C3HC3HC3HHHS1CHHCHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;;s16;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;; ch3c6h5-sch2ch3_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 18 19 20 21 22 23 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 32 12 1 1 12 1 1 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 0 1 1 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 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-30716.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 1 1 1 1 2 5 5 6 6 7 7 8 8 10 10 11 12 16 17 17 17 20 20 20 2 3 4 5 16 6 7 8 9 10 11 12 13 12 14 16 15 17 18 19 20 21 22 23 1.0923 1.0946 1.095 1.5083 3.0398 1.4025 1.3999 1.3941 1.0867 1.3973 1.0868 1.3974 1.0857 1.3946 1.0857 2.9016 1.0853 1.8564 1.096 1.096 1.5279 1.0987 1.0949 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 5 5 8 5 5 10 6 6 12 7 7 12 7 8 8 10 2 2 11 16 16 16 18 18 19 17 17 17 21 21 22 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 12 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 4 5 4 5 5 16 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 16 10 15 15 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.0597 107.9059 111.5997 106.8473 111.1581 111.0716 159.8247 120.4371 121.2823 118.2806 121.029 119.3178 119.6533 120.8824 119.4255 119.692 120.154 119.8032 120.0428 120.2784 119.6551 120.0665 160.3552 119.3756 120.2733 120.351 47.3632 157.8573 154.7151 109.1986 109.1912 114.1393 106.2242 108.8997 108.8891 111.3542 111.0563 111.0802 107.8518 107.8396 107.4885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 2 3 3 4 4 1 1 1 1 7 7 1 1 6 6 5 5 9 9 5 5 11 11 5 10 6 6 13 13 7 7 14 14 7 7 2 2 2 11 11 11 16 16 16 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 2 2 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 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 5 5 5 5 5 5 16 16 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 12 12 12 12 12 12 12 12 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 16 16 16 6 7 6 7 6 7 11 17 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 16 16 10 15 10 15 8 15 8 15 2 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -125.8885 118.9157 -3.3804 -177.6033 2.5253 -56.889 123.2396 61.9379 -117.9335 1.3256 -175.304 -179.8576 0.1909 0.0176 -179.934 179.8385 -0.2308 -0.0356 179.8951 0.0163 -179.9635 179.9677 -0.0122 0.0199 179.9945 -179.9106 0.0639 -5.9745 173.9571 -0.0324 -179.9767 179.9474 0.0031 0.0145 179.9588 -179.96 -0.0156 5.4607 -177.5132 -98.9976 16.7532 138.8682 86.8141 -157.4351 -35.3201 -179.9657 -59.752 59.82 57.7363 177.95 -62.478 -57.6851 62.5285 -177.8995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00011 0.00022 0.00034 0.00088 0.00216 0.00342 0.00723 0.00800 0.01643 0.01744 0.01860 0.02176 0.02312 0.02457 0.02772 0.02938 0.03900 0.04092 0.04117 0.04162 0.04565 0.04594 0.05656 0.07368 0.08241 0.09378 0.10581 0.10861 0.11138 0.11553 0.12064 0.12234 0.12499 0.13857 0.15738 0.17252 0.17265 0.19318 0.19482 0.19698 0.21523 0.26966 0.28585 0.29224 0.31667 0.32025 0.32229 0.32813 0.32817 0.32863 0.33740 0.33838 0.34732 0.35191 0.35441 0.35503 0.35678 0.38802 0.40461 0.45077 0.45848 0.49596 Angle between quadratic step and forces= 86.89 degrees. 1 2 3 0.00091783 0.00000177 0.00000000 0.00000269 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.06420 2.06856 2.06921 2.85024 5.74442 2.65028 2.64536 2.63453 2.05356 2.64057 2.05384 2.64063 2.05162 2.63540 2.05173 5.48323 2.05086 3.50803 2.07119 2.07121 2.88731 2.07620 2.06898 2.06896 1.88600 1.88331 1.94778 1.86484 1.94008 1.93856 2.78947 2.10202 2.11677 2.06439 2.11235 2.08249 2.08834 2.10980 2.08437 2.08902 2.09708 2.09096 2.09514 2.09925 2.08838 2.09555 2.79873 2.08350 2.09917 2.10052 0.82664 2.75513 2.70029 1.90588 1.90575 1.99211 1.85396 1.90066 1.90047 1.94350 1.93830 1.93872 1.88237 1.88216 1.87603 -2.19717 2.07547 -0.05900 -3.09976 0.04407 -0.99290 2.15094 1.08102 -2.05833 0.02314 -3.05963 -3.13911 0.00333 0.00031 -3.14044 3.13877 -0.00403 -0.00062 3.13976 0.00028 -3.14096 3.14103 -0.00021 0.00035 3.14150 -3.14003 0.00112 -0.10427 3.03612 -0.00056 -3.14119 3.14067 0.00005 0.00025 3.14087 -3.14089 -0.00027 0.09531 -3.09819 -1.72783 0.29240 2.42371 1.51519 -2.74776 -0.61645 -3.14099 -1.04287 1.04406 1.00769 3.10581 -1.09045 -1.00680 1.09133 -3.10493 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -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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0.00269 0.00263 0.00277 0.00259 0.00273 0.00567 0.00478 0.00021 0.00026 0.00008 0.00013 -0.00023 -0.00031 -0.00009 -0.00018 -0.00001 0.00001 -0.00006 -0.00004 0.00003 -0.00001 0.00012 0.00008 -0.00197 -0.00205 -0.00006 -0.00000 -0.00008 -0.00002 0.00004 -0.00001 0.00008 0.00003 0.00118 0.00179 0.00193 0.00193 0.00192 0.00055 0.00055 0.00054 0.00007 0.00008 0.00011 0.00005 0.00006 0.00009 0.00009 0.00009 0.00012 -0.00001 -0.00003 0.00000 0.00001 0.00131 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00020 -0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00011 0.00002 -0.00003 -0.00007 -0.00065 -0.00008 0.00010 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00008 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00006 -0.00001 0.00002 -0.00001 0.00008 -0.00075 0.00070 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00744 -0.00744 -0.00739 0.00256 0.00269 0.00263 0.00277 0.00259 0.00273 0.00567 0.00478 0.00021 0.00026 0.00008 0.00013 -0.00023 -0.00031 -0.00009 -0.00018 -0.00001 0.00001 -0.00006 -0.00004 0.00003 -0.00001 0.00012 0.00008 -0.00197 -0.00205 -0.00006 -0.00000 -0.00008 -0.00002 0.00004 -0.00001 0.00008 0.00003 0.00118 0.00179 0.00193 0.00193 0.00192 0.00055 0.00055 0.00054 0.00007 0.00008 0.00011 0.00005 0.00006 0.00009 0.00009 0.00009 0.00012 2.06419 2.06853 2.06921 2.85025 5.74572 2.65030 2.64532 2.63452 2.05356 2.64059 2.05384 2.64064 2.05162 2.63539 2.05173 5.48302 2.05086 3.50801 2.07120 2.07121 2.88733 2.07620 2.06896 2.06895 1.88602 1.88326 1.94789 1.86486 1.94004 1.93850 2.78882 2.10194 2.11687 2.06437 2.11237 2.08248 2.08834 2.10980 2.08445 2.08894 2.09708 2.09095 2.09516 2.09927 2.08835 2.09556 2.79879 2.08349 2.09918 2.10052 0.82672 2.75438 2.70099 1.90590 1.90577 1.99209 1.85394 1.90067 1.90046 1.94348 1.93831 1.93871 1.88238 1.88214 1.87606 -2.20461 2.06803 -0.06639 -3.09721 0.04677 -0.99027 2.15371 1.08361 -2.05560 0.02881 -3.05485 -3.13889 0.00360 0.00039 -3.14031 3.13855 -0.00434 -0.00071 3.13959 0.00028 -3.14094 3.14097 -0.00025 0.00038 3.14149 -3.13992 0.00119 -0.10624 3.03407 -0.00062 -3.14119 3.14060 0.00003 0.00030 3.14086 -3.14081 -0.00024 0.09649 -3.09640 -1.72591 0.29433 2.42562 1.51574 -2.74721 -0.61592 -3.14092 -1.04279 1.04417 1.00774 3.10587 -1.09035 -1.00671 1.09142 -3.10481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.003727 0.000918 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.333384e-08 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 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 -0.0136325915 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.092328 0.000000 1.094636 1.769962 0.000000 1.094979 1.768513 1.758400 0.000000 1.508283 2.163580 2.159860 2.159042 0.000000 2.526863 3.437526 2.826292 2.858069 1.402467 0.000000 2.535198 2.643906 3.275754 3.245202 1.399862 2.405591 0.000000 3.814400 4.596934 4.152486 4.172721 2.434390 1.394136 2.784605 0.000000 2.721635 3.782008 2.743219 2.804116 2.154145 1.086698 3.391497 2.150261 0.000000 3.821358 4.038513 4.472708 4.448778 2.433135 2.781784 1.397327 2.410263 3.868471 0.000000 2.738492 2.389744 3.526581 3.478367 2.153087 3.392780 1.086845 3.871434 4.292305 2.153665 0.000000 4.327255 4.841982 4.829941 4.826796 2.819006 2.419382 2.421261 1.397361 3.401517 1.394596 3.402869 0.000000 4.677148 5.550409 4.891821 4.923929 3.413798 2.151010 3.870249 1.085668 2.471382 3.396322 4.957086 2.156461 0.000000 4.686386 4.711614 5.370817 5.336580 3.411638 3.867485 2.152349 3.396979 4.954179 1.085730 2.472878 2.154275 4.297660 0.000000 5.412522 5.908142 5.894868 5.891570 3.904277 3.403862 3.406291 2.158578 4.298189 2.156909 4.300110 1.085271 2.488011 2.486937 0.000000 4.082538 3.039814 4.671448 4.645333 4.515315 5.914447 3.942153 6.678264 6.564063 5.013536 2.901598 6.302836 7.753327 5.039781 7.170036 0.000000 5.883730 4.810431 6.407318 6.372788 6.370264 7.768045 5.722112 8.490081 8.416016 6.666857 4.648244 8.011466 9.571185 6.505502 8.803991 1.856371 0.000000 6.357708 5.299081 6.744631 6.972255 6.815699 8.194512 6.145331 8.886604 8.848927 7.039158 5.088639 8.379755 9.961283 6.837709 9.143791 2.446538 1.096029 0.000000 6.132377 5.043489 6.611463 6.490706 6.835022 8.235273 6.366947 9.081079 8.778046 7.426761 5.329631 8.729274 10.148218 7.367303 9.580745 2.446441 1.096035 1.753237 0.000000 6.825399 5.806870 7.498669 7.249513 7.094050 8.455171 6.244122 9.011029 9.202725 6.974839 5.169080 8.355228 10.092788 6.619288 9.030621 2.846132 1.527898 2.149561 2.149429 0.000000 7.846684 6.805158 8.477333 8.257913 8.170053 9.538512 7.330889 10.102053 10.272137 8.047032 6.252226 9.432409 11.184657 7.653919 10.087937 3.821566 2.182677 2.490275 2.489793 1.098678 0.000000 6.708487 5.734743 7.489357 6.984796 6.978874 8.311172 6.173415 8.873173 9.038500 6.908064 5.144537 8.251609 9.938771 6.593366 8.932736 3.058536 2.176057 3.068925 2.514436 1.094856 1.772939 0.000000 6.917536 5.963327 7.609002 7.438501 6.960887 8.271576 5.944004 8.673681 9.108914 6.487527 4.893687 7.879282 9.747522 5.992325 8.459962 3.059477 2.176349 2.514607 3.069017 1.094845 1.772793 1.765743 0.000000 2.4438995 0.3299179 0.2946961 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. NBasis= 267 RedAO= T EigKep= 1.46D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 277 277 277 277 277 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -749.223509353559 -749.223509354 1 7.469474049362e+02 -2.800455697178e+03 7.908938802188e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 393058610 LenY= 392981440 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7093 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 393216000 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= 820000000 NMat= 69 IRICut= 172 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.31D-14 1.39D-09 XBig12= 1.74D+02 6.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.31D-14 1.39D-09 XBig12= 1.76D+01 1.25D+00. 69 vectors produced by pass 2 Test12= 1.31D-14 1.39D-09 XBig12= 1.51D-01 1.01D-01. 69 vectors produced by pass 3 Test12= 1.31D-14 1.39D-09 XBig12= 6.90D-04 3.50D-03. 69 vectors produced by pass 4 Test12= 1.31D-14 1.39D-09 XBig12= 1.24D-06 1.10D-04. 60 vectors produced by pass 5 Test12= 1.31D-14 1.39D-09 XBig12= 1.74D-09 4.80D-06. 8 vectors produced by pass 6 Test12= 1.31D-14 1.39D-09 XBig12= 1.95D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 1.31D-14 1.39D-09 XBig12= 4.37D-15 7.17D-09. 3 vectors produced by pass 8 Test12= 1.31D-14 1.39D-09 XBig12= 9.82D-16 4.40D-09. 3 vectors produced by pass 9 Test12= 1.31D-14 1.39D-09 XBig12= 8.68D-16 4.91D-09. 3 vectors produced by pass 10 Test12= 1.31D-14 1.39D-09 XBig12= 1.82D-15 6.44D-09. 3 vectors produced by pass 11 Test12= 1.31D-14 1.39D-09 XBig12= 2.20D-16 3.06D-09. 3 vectors produced by pass 12 Test12= 1.31D-14 1.39D-09 XBig12= 2.23D-15 9.17D-09. 3 vectors produced by pass 13 Test12= 1.31D-14 1.39D-09 XBig12= 1.66D-15 7.17D-09. 3 vectors produced by pass 14 Test12= 1.31D-14 1.39D-09 XBig12= 3.93D-15 7.95D-09. 3 vectors produced by pass 15 Test12= 1.31D-14 1.39D-09 XBig12= 1.81D-15 6.05D-09. 2 vectors produced by pass 16 Test12= 1.31D-14 1.39D-09 XBig12= 2.89D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 442 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.776 2.109 218.687 -0.121 -23.072 166.132 237.430 3.481 215.015 -1.759 -25.912 160.621 (Enter /mnt/data/applications/G16/g16/l716.exe) PT10415.300S 2020-04-29T23:59:53.000+02:00 -10.16784 -10.16573 -10.15936 -10.15409 -10.14121 -7.82599 -5.79049 -5.78310 -5.78297 -0.85613 -0.76864 -0.74632 -0.74319 -0.68001 -0.62870 -0.60242 -0.58090 -0.53741 -0.50817 -0.45764 -0.44993 -0.42633 -0.41723 -0.41395 -0.40537 -0.39662 -0.37752 -0.35656 -0.35345 -0.33939 -0.33641 -0.33344 -0.27697 -0.25507 -0.24501 -0.16888 -0.16735 -0.01410 -0.00914 0.00899 0.01660 0.02651 0.03316 0.03786 0.04346 0.05036 0.05616 0.05793 0.06030 0.07108 0.07655 0.08002 0.08120 0.08532 0.08994 0.09694 0.10453 0.11175 0.11736 0.12098 0.12515 0.13114 0.13476 0.13887 0.14295 0.14723 0.15319 0.16284 0.16840 0.17953 0.18371 0.18503 0.18779 0.18920 0.19281 0.19646 0.20712 0.20902 0.21654 0.22158 0.22217 0.22752 0.23782 0.24025 0.24299 0.24671 0.25974 0.26450 0.26843 0.27477 0.27676 0.28089 0.28515 0.30436 0.31802 0.32702 0.34345 0.34769 0.36167 0.37302 0.37918 0.40930 0.42949 0.44005 0.44358 0.45332 0.46975 0.47796 0.48156 0.50288 0.51530 0.53529 0.53770 0.54519 0.55528 0.56010 0.57596 0.58167 0.58411 0.60006 0.60521 0.62683 0.62805 0.62948 0.63976 0.64351 0.64638 0.65901 0.66435 0.68082 0.70532 0.70645 0.70891 0.71569 0.72771 0.74651 0.75773 0.76938 0.78435 0.80380 0.83234 0.84811 0.85247 0.86262 0.87187 0.87681 0.88097 0.90606 0.92239 0.92785 0.93387 0.93858 0.95979 0.97531 1.01340 1.03014 1.03808 1.03990 1.05184 1.10082 1.13118 1.14373 1.20918 1.22932 1.23765 1.26653 1.28340 1.32747 1.39275 1.49110 1.53767 1.53951 1.54400 1.55373 1.56042 1.56496 1.59927 1.61054 1.64614 1.65220 1.67404 1.71672 1.74836 1.76450 1.78460 1.79005 1.79187 1.80148 1.84485 1.86474 1.88659 1.89746 1.92169 1.93060 1.93579 1.98008 2.00554 2.01561 2.04986 2.05461 2.14558 2.25353 2.27003 2.28887 2.32243 2.33776 2.39039 2.42756 2.48488 2.50061 2.50796 2.51418 2.53014 2.53510 2.54493 2.60352 2.65009 2.65344 2.70256 2.77110 2.79255 2.79374 2.88415 2.89032 2.90744 2.95211 3.07189 3.09271 3.12119 3.13941 3.14324 3.15742 3.17201 3.17881 3.25113 3.29866 3.30716 3.32270 3.36027 3.44813 3.55878 3.63233 3.68090 3.79898 3.91109 4.03267 4.14775 4.79365 7.90336 17.41251 17.43077 17.56106 23.30348 23.47088 23.66469 23.68134 23.86293 23.86692 24.03454 24.04524 24.14603 189.06179 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 C H H H C C C C H C H C H H H S C H H C H H H -1.360954 0.293652 0.271708 0.275358 0.952949 -0.264839 -0.360609 -0.158282 0.256182 -0.724187 0.286093 -0.248252 0.254143 0.256139 0.253397 -1.106634 -0.208092 0.218328 0.218490 -0.798958 0.226324 0.234256 0.233789 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 17 20 C C C C C C C S C C -0.520236 0.952949 -0.008657 -0.074517 0.095861 -0.468048 0.005145 -1.106634 0.228726 -0.104589 -1.00000 3.32979217e+00 3.10983726e-01 -2.75527772e-01 2.35776280e+02 2.10894213e+00 2.18687266e+02 -1.20779206e-01 -2.30723460e+01 1.66131736e+02 -3.3088 -0.0024 -0.0023 -0.0012 6.7227 11.3933 22.9660 28.4253 33.3519 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9761 27.1636 33.0736 41.3607 50.2822 55.6944 60.0187 211.2842 286.6221 337.4494 354.1878 416.9510 479.2839 529.6138 634.7428 643.7993 713.6604 746.2402 778.6993 797.9011 862.3108 920.1442 977.0687 988.3705 1005.8108 1008.4666 1018.5905 1026.8374 1049.3151 1063.3721 1073.5208 1112.3165 1178.1818 1204.5005 1231.3377 1275.7637 1285.0423 1327.2282 1363.1554 1405.3460 1422.8137 1466.2500 1483.1482 1486.4949 1487.7711 1499.8339 1505.2328 1529.0642 1620.6868 1642.8062 2988.6192 2999.9073 3020.3004 3024.3220 3052.1146 3073.3845 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