Gaussian 09 GINC-KIMIK2023 CBGUSER 000251206 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.19279999999992 0 1 AuxInfo=1/0/N:11,9,7,6,5,13,4,12,14,3,10,8,2,1/CRV:6.3,8.3,9.3,11.3,12.3,13.1/rA:32SO1CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s3;s6;s1s8;s7;s10;s12;s1s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21168.inp" -scrdir="/scratch/" chk=000251206.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251206 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 13 13 14 10 14 8 4 6 8 15 5 16 17 7 18 19 9 20 21 11 22 23 10 24 25 26 12 27 28 29 13 30 14 31 32 1.7326 1.727 1.2143 1.5404 1.5413 1.5295 1.1161 1.5337 1.1099 1.1075 1.5353 1.1083 1.1066 1.5255 1.1112 1.1073 1.5269 1.1082 1.1075 1.4709 1.0974 1.0966 1.0954 1.3697 1.0959 1.0963 1.0957 1.4377 1.0825 1.3679 1.0814 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 4 4 4 6 6 8 3 3 3 5 5 16 4 4 4 7 7 18 3 3 3 9 9 20 5 5 5 11 11 22 2 2 3 6 6 6 24 24 25 1 1 8 7 7 7 27 27 28 10 10 13 12 12 14 1 1 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 6 8 15 8 15 15 5 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 3 10 10 24 25 26 25 26 26 8 12 12 27 28 29 28 29 29 13 30 30 14 31 31 13 32 32 92.977 111.1087 108.6669 109.0008 109.0022 108.5726 110.4912 112.1382 109.5374 109.3395 110.1191 109.775 105.7275 111.2723 110.1361 110.1804 109.5967 109.7783 105.7276 112.1005 109.3622 109.4913 109.8512 109.8001 106.0527 111.6404 109.7923 109.9813 109.6624 109.7374 105.863 122.4597 119.7682 117.7716 111.685 110.9692 112.0411 106.9693 107.5363 107.3834 117.3319 110.4188 132.2488 111.1545 111.5781 111.7148 107.3351 107.433 107.3928 112.9111 125.0144 122.0744 113.1639 121.9869 124.8492 110.5291 121.7143 127.7566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 14 14 10 10 6 6 6 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 6 6 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 3 3 1 1 8 8 10 10 30 30 12 12 31 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 10 10 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 8 12 13 32 5 16 17 5 16 17 5 16 17 9 20 21 9 20 21 9 20 21 2 10 2 10 2 10 7 18 19 7 18 19 7 18 19 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 12 1 12 13 30 13 30 14 31 14 31 1 32 1 32 179.8866 0.1119 -0.1134 179.9147 170.4697 -66.9553 48.472 -69.6081 52.9669 168.3943 50.8645 173.4395 -71.1332 -170.7056 67.2093 -48.5951 69.5717 -52.5134 -168.3178 -50.8454 -172.9305 71.2652 -69.1381 110.5989 52.0859 -128.1771 171.3156 -8.9474 -179.7561 58.5014 -57.753 57.9993 -63.7432 -179.9976 -58.0073 -179.7498 63.9958 179.8717 -58.2919 57.8091 -58.0726 63.7638 179.8647 57.6358 179.4722 -64.4269 -61.243 179.4979 59.4752 60.5627 -58.6964 -178.7191 176.8227 57.5636 -62.4591 179.6585 59.8828 -60.3493 57.7472 -62.0285 177.7395 -58.1386 -177.9143 61.8536 -2.2326 177.4821 178.023 -2.2622 -0.0822 179.8248 -179.8118 0.0952 -0.0026 -179.9933 -179.9127 0.0966 0.0864 -179.9438 -179.9231 0.0467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38022 LenC2= 7157 LenP2D= 23285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.47D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00234 0.00273 0.00299 0.00320 0.00410 0.00426 0.01116 0.01687 0.01918 0.02045 0.02144 0.02249 0.03282 0.03427 0.03467 0.03491 0.03511 0.04097 0.04287 0.04572 0.04689 0.04793 0.04804 0.04835 0.05452 0.05487 0.05495 0.05559 0.05567 0.08320 0.08383 0.08466 0.08513 0.12200 0.12240 0.12323 0.12341 0.14237 0.15538 0.15918 0.16000 0.16000 0.16001 0.16002 0.16010 0.16080 0.16119 0.17481 0.20573 0.21167 0.21921 0.22051 0.22271 0.23015 0.24334 0.24822 0.26149 0.26862 0.27488 0.28634 0.28984 0.29339 0.29663 0.29788 0.31240 0.31957 0.31984 0.32477 0.32607 0.32793 0.32816 0.32872 0.32893 0.32942 0.33027 0.33996 0.34069 0.34104 0.34159 0.34181 0.34221 0.35311 0.35739 0.35877 0.36392 0.40977 0.47776 0.51828 0.85397 RFO step: Lambda=-1.04042049D-07. 1 2 3 0.00179600 0.00000124 0.00000000 0.00000063 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.43682 3.37014 2.40493 2.94200 2.94336 2.90871 2.09287 2.91943 2.09343 2.09608 2.92113 2.09586 2.09956 2.91681 2.09180 2.09397 2.91724 2.09545 2.09664 2.77984 2.08887 2.08858 2.09157 2.64303 2.08916 2.09064 2.09138 2.71219 2.06376 2.62859 2.06441 2.05838 1.56843 1.93548 1.90800 1.89635 1.90635 1.89472 1.92297 1.99340 1.88593 1.88734 1.91528 1.90805 1.86972 1.96736 1.91598 1.91352 1.90218 1.90488 1.85657 1.98895 1.88447 1.88437 1.91894 1.91300 1.87008 1.97026 1.90298 1.90629 1.91217 1.91322 1.85535 2.08956 2.10253 2.09109 1.94603 1.93394 1.94272 1.87703 1.88148 1.87973 2.06125 1.93069 2.29125 1.94648 1.93610 1.93795 1.88118 1.88140 1.87795 1.98901 2.14492 2.14926 1.97020 2.16092 2.15206 1.96645 2.07873 2.23800 -3.14112 -0.00076 0.00097 -3.14132 3.02575 -1.12087 0.89744 -1.15453 0.98204 3.00034 0.94464 3.08121 -1.18367 -3.02929 1.11667 -0.89976 1.15001 -0.98721 -3.00365 -0.94720 -3.08442 1.18233 -1.04681 2.09752 1.07380 -2.06505 -3.12961 0.01473 -3.10597 1.05323 -0.98027 1.05676 -1.06723 -3.10073 -0.98906 -3.11305 1.13663 3.14064 -1.01310 1.00748 -1.01076 1.11868 3.13927 1.01007 3.13951 -1.12309 -1.08539 3.10768 1.01634 1.03281 -1.05731 3.13454 3.08413 0.99401 -1.09733 3.14047 1.04333 -1.04405 1.01620 -1.08093 3.11487 -1.01346 -3.11059 1.08521 0.00390 -3.13616 -3.14045 0.00268 0.00039 -3.14131 3.14054 -0.00117 0.00034 -3.14141 -3.14114 0.00029 -0.00094 3.14143 3.14082 0.00000 0.00006 0.00008 0.00008 -0.00004 0.00003 0.00006 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00024 0.00019 0.00015 -0.00001 0.00008 0.00017 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00005 0.00001 0.00002 0.00005 0.00006 0.00002 0.00003 0.00003 -0.00002 0.00002 0.00004 0.00003 0.00004 -0.00005 -0.00004 0.00014 0.00005 -0.00002 -0.00001 -0.00012 0.00009 0.00002 -0.00010 0.00001 -0.00008 0.00006 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00008 -0.00004 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0.00012 -0.00002 -0.00020 0.00017 0.00012 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00029 0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00011 0.00005 0.00026 -0.00020 0.00010 -0.00032 -0.00009 0.00005 0.00016 -0.00015 0.00008 -0.00004 -0.00001 0.00002 -0.00007 0.00000 0.00002 0.00004 0.00007 0.00000 -0.00004 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00008 0.00003 -0.00011 0.00010 -0.00005 -0.00006 0.00003 -0.00003 0.00001 0.00013 0.00001 -0.00015 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00007 -0.00005 0.00004 0.00006 -0.00010 -0.00003 0.00013 -0.00010 -0.00017 0.00004 -0.00024 -0.00001 0.00132 0.00110 0.00116 0.00116 0.00094 0.00100 0.00097 0.00074 0.00081 -0.00150 -0.00153 -0.00146 -0.00149 -0.00152 -0.00145 -0.00105 -0.00108 -0.00101 0.00072 0.00099 0.00075 0.00103 0.00056 0.00084 -0.00071 -0.00073 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0.00008 -0.00002 0.00004 0.00027 0.00000 -0.00027 -0.00004 -0.00003 -0.00006 0.00007 0.00005 0.00001 0.00001 0.00001 -0.00002 0.00007 0.00013 -0.00020 -0.00003 0.00014 -0.00012 0.00001 0.00033 -0.00050 -0.00016 0.00064 0.00051 0.00060 0.00052 0.00040 0.00048 0.00030 0.00017 0.00026 -0.00125 -0.00135 -0.00129 -0.00138 -0.00148 -0.00142 -0.00077 -0.00087 -0.00081 0.00146 0.00182 0.00151 0.00188 0.00122 0.00158 -0.00061 -0.00063 -0.00067 -0.00060 -0.00062 -0.00066 -0.00054 -0.00056 -0.00060 -0.00023 -0.00025 -0.00022 -0.00021 -0.00024 -0.00021 -0.00010 -0.00013 -0.00010 0.00025 0.00015 0.00021 0.00033 0.00022 0.00029 0.00037 0.00026 0.00032 0.00004 -0.00001 0.00004 0.00008 0.00003 0.00008 0.00005 0.00001 0.00005 -0.00071 -0.00111 -0.00107 -0.00147 -0.00009 -0.00028 0.00028 0.00010 -0.00029 -0.00009 -0.00010 0.00010 0.00054 0.00017 0.00035 -0.00002 3.43708 3.37045 2.40506 2.94178 2.94360 2.90899 2.09280 2.91945 2.09341 2.09611 2.92116 2.09586 2.09958 2.91686 2.09178 2.09398 2.91730 2.09544 2.09665 2.78018 2.08888 2.08858 2.09162 2.64317 2.08917 2.09067 2.09142 2.71218 2.06376 2.62866 2.06445 2.05842 1.56838 1.93555 1.90819 1.89667 1.90612 1.89481 1.92253 1.99339 1.88600 1.88740 1.91515 1.90805 1.86974 1.96735 1.91599 1.91342 1.90220 1.90489 1.85665 1.98910 1.88444 1.88422 1.91897 1.91297 1.87011 1.97025 1.90296 1.90631 1.91216 1.91322 1.85537 2.08972 2.10247 2.09099 1.94610 1.93387 1.94262 1.87711 1.88147 1.87977 2.06152 1.93069 2.29098 1.94643 1.93608 1.93789 1.88125 1.88145 1.87796 1.98902 2.14493 2.14924 1.97028 2.16105 2.15186 1.96642 2.07888 2.23789 -3.14111 -0.00043 0.00047 -3.14148 3.02639 -1.12035 0.89804 -1.15401 0.98243 3.00083 0.94494 3.08138 -1.18341 -3.03054 1.11532 -0.90105 1.14863 -0.98869 -3.00507 -0.94797 -3.08530 1.18152 -1.04535 2.09934 1.07532 -2.06317 -3.12839 0.01631 -3.10658 1.05260 -0.98095 1.05617 -1.06785 -3.10139 -0.98960 -3.11361 1.13603 3.14042 -1.01335 1.00726 -1.01097 1.11845 3.13906 1.00997 3.13939 -1.12319 -1.08513 3.10783 1.01656 1.03314 -1.05708 3.13483 3.08449 0.99427 -1.09701 3.14051 1.04333 -1.04401 1.01628 -1.08090 3.11495 -1.01340 -3.11058 1.08526 0.00319 -3.13727 -3.14153 0.00120 0.00030 -3.14159 3.14082 -0.00107 0.00006 -3.14151 -3.14124 0.00038 -0.00040 -3.14159 3.14116 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.006477 0.001796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.857966e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 13 13 14 10 14 8 4 6 8 15 5 16 17 7 18 19 9 20 21 11 22 23 10 24 25 26 12 27 28 29 13 30 14 31 32 1.8187 1.7834 1.2726 1.5568 1.5576 1.5392 1.1075 1.5449 1.1078 1.1092 1.5458 1.1091 1.111 1.5435 1.1069 1.1081 1.5437 1.1089 1.1095 1.471 1.1054 1.1052 1.1068 1.3986 1.1055 1.1063 1.1067 1.4352 1.0921 1.391 1.0924 1.0892 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 4 4 4 6 6 8 3 3 3 5 5 16 4 4 4 7 7 18 3 3 3 9 9 20 5 5 5 11 11 22 2 2 3 6 6 6 24 24 25 1 1 8 7 7 7 27 27 28 10 10 13 12 12 14 1 1 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 6 8 15 8 15 15 5 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 3 10 10 24 25 26 25 26 26 8 12 12 27 28 29 28 29 29 13 30 30 14 31 31 13 32 32 89.8644 110.895 109.3205 108.6529 109.2257 108.5593 110.1778 114.2132 108.0556 108.1365 109.7377 109.3231 107.1271 112.7215 109.7775 109.6366 108.9869 109.1416 106.3738 113.9586 107.9722 107.9662 109.9474 109.6066 107.1475 112.8878 109.0328 109.2221 109.5592 109.6197 106.3036 119.7229 120.466 119.8109 111.4992 110.8065 111.3098 107.5458 107.8011 107.7003 118.1009 110.6203 131.2787 111.5249 110.9305 111.0363 107.7838 107.7962 107.5987 113.9617 122.8947 123.1436 112.8844 123.8116 123.304 112.6691 119.1027 128.2282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 14 14 10 10 6 6 6 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 6 6 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 3 3 1 1 8 8 10 10 30 30 12 12 31 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 10 10 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 8 12 13 32 5 16 17 5 16 17 5 16 17 9 20 21 9 20 21 9 20 21 2 10 2 10 2 10 7 18 19 7 18 19 7 18 19 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 12 1 12 13 30 13 30 14 31 14 31 1 32 1 -179.9729 -0.0436 0.0556 -179.9845 173.3628 -64.2209 51.4194 -66.1497 56.2666 171.9069 54.1241 176.5404 -67.8193 -173.5656 63.9807 -51.5525 65.8906 -56.5631 -172.0962 -54.2707 -176.7244 67.7425 -59.9778 120.1792 61.5244 -118.3186 -179.3133 0.8437 -177.9588 60.3454 -56.1656 60.5481 -61.1477 -177.6588 -56.6689 -178.3648 65.1242 179.9455 -58.0464 57.7245 -57.9122 64.0959 179.8668 57.8728 179.8809 -64.3482 -62.188 178.0569 58.2323 59.1759 -60.5792 179.5961 176.7074 56.9523 -62.8724 179.9356 59.7787 -59.8197 58.2241 -61.9329 178.4687 -58.0667 -178.2237 62.1779 0.2235 -179.6885 -179.9347 0.1533 0.0225 -179.9838 179.9396 -0.0668 0.0197 -179.9898 -179.9739 0.0166 -0.0539 -180.0094 179.9555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19279999999992 AuxInfo=1/0/N:11,9,7,6,5,13,4,12,14,3,10,8,2,1/CRV:6.3,8.3,9.3,11.3,12.3,13.1/rA:32SO1CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s3;s6;s1s8;s7;s10;s12;s1s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910496 0.000000 4.152013 2.409826 0.000000 4.997192 3.043990 1.540390 0.000000 4.940733 3.767542 2.550597 1.533685 0.000000 5.077015 2.921855 1.541327 2.541377 3.906663 0.000000 6.220350 4.908582 3.911599 2.533357 1.535303 5.068791 0.000000 2.739716 1.214277 1.529463 2.494031 3.079656 2.500022 4.452222 0.000000 5.094806 3.559484 2.544061 3.898840 5.072752 1.525533 6.386764 3.080822 0.000000 1.732645 2.326304 2.568932 3.534492 3.573441 3.680066 5.017425 1.470930 3.849967 0.000000 6.680729 5.954113 5.083796 3.893802 2.533287 6.394134 1.526883 5.433528 7.598008 5.650085 0.000000 2.556160 3.639026 3.123322 4.049654 3.779256 4.317363 5.241045 2.597845 4.327704 1.369673 5.642652 0.000000 2.551510 4.633208 4.535214 5.412542 4.965851 5.678000 6.323079 3.786845 5.523898 2.340168 6.470600 1.437748 0.000000 1.726959 4.448529 5.047478 5.916521 5.557120 6.106307 6.856683 3.927794 5.949457 2.509032 7.030237 2.342082 1.367856 0.000000 4.346258 3.297769 1.116131 2.176713 2.720002 2.171936 4.162944 2.186362 2.708037 2.624418 5.139540 2.651986 4.079574 4.863885 0.000000 5.110192 2.748318 2.179065 1.109943 2.180655 2.840537 2.768744 2.670838 4.282858 3.910482 4.191705 4.705376 5.995572 6.277067 3.094628 0.000000 6.035626 3.993469 2.174670 1.107473 2.174395 2.688824 2.762462 3.449944 4.083532 4.493904 4.183626 4.859532 6.260842 6.884215 2.578334 1.767730 0.000000 4.073981 3.340706 2.792064 2.179618 1.108273 4.261268 2.174122 2.729164 5.286538 2.951258 2.763783 3.272176 4.288902 4.704629 3.022544 2.546687 3.095357 0.000000 5.185851 4.418856 2.786172 2.178919 1.106588 4.157635 2.175196 3.492565 5.121661 3.687962 2.762486 3.490100 4.652766 5.487960 2.489919 3.099557 2.541730 1.765693 0.000000 5.187592 2.598937 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2.174656 1.109196 2.179690 2.712080 2.789893 3.473810 4.141142 4.585985 4.233000 5.011793 6.414638 7.027336 2.543237 1.783608 0.000000 4.329033 3.216136 2.861079 2.185473 1.109083 4.321214 2.176033 2.783410 5.414500 3.260964 2.796981 3.814378 4.841765 5.131026 3.141267 2.527843 3.098396 0.000000 5.342770 4.329985 2.827292 2.185116 1.111039 4.229510 2.179494 3.490308 5.268342 3.856350 2.799873 3.865250 5.016218 5.738708 2.565206 3.101240 2.547876 1.777418 0.000000 5.268199 2.680424 2.171467 2.811478 4.279129 1.106934 5.293755 2.706134 2.184834 4.028539 6.712384 4.895362 6.199631 6.466001 3.080266 2.607372 3.064276 4.529297 4.789406 0.000000 6.172443 3.979184 2.172227 2.710177 4.139972 1.108081 5.111299 3.471009 2.181307 4.571748 6.522236 4.986609 6.388030 7.006990 2.538867 3.067928 2.386375 4.744849 4.321187 1.782250 0.000000 6.605232 4.660665 4.265451 2.796246 2.176466 5.268071 1.108862 4.652349 6.713380 5.579987 2.181479 6.232603 7.350946 7.615069 4.769719 2.594547 3.103853 2.526478 3.092198 5.194566 5.308473 0.000000 7.314245 5.490730 4.246102 2.796931 2.179393 5.195397 1.109494 5.110167 6.599520 5.952370 2.182731 6.269809 7.473285 8.042747 4.416336 3.154618 2.554355 3.091344 2.534674 5.423859 4.935106 1.775188 0.000000 4.328609 3.262469 2.894788 4.351106 5.454920 2.203377 6.843278 2.815365 1.105383 3.258873 8.018843 3.783846 4.801660 5.103401 3.175108 4.556993 4.773580 5.452926 5.590846 2.540712 3.110528 6.992777 7.104572 0.000000 6.066916 4.483481 3.553928 4.753487 6.101230 2.194514 7.314142 4.101468 1.105229 4.823669 8.646424 5.214823 6.347333 6.813091 3.802565 4.952942 4.780838 6.387671 6.222685 2.539162 2.511434 7.455105 7.317107 1.783258 0.000000 5.348576 4.369713 2.861997 4.261706 5.309808 2.202074 6.672934 3.519967 1.106811 3.859305 7.823157 3.838466 4.981501 5.719359 2.603460 4.819987 4.352879 5.592575 5.151398 3.112844 2.557806 7.053754 6.713733 1.787443 1.786173 0.000000 7.997160 6.763959 6.114850 4.771336 3.538399 7.330452 2.204019 6.509634 8.671396 7.037608 1.105536 7.322375 8.216459 8.607342 6.245162 4.952764 4.916006 3.813061 3.816734 7.483194 7.278202 2.530382 2.530638 8.975108 9.505996 8.771356 0.000000 6.425863 5.639303 5.348826 4.277418 2.840209 6.746670 2.197107 5.380105 7.945266 5.681904 1.106317 6.006136 6.749926 7.002166 5.485321 4.475112 4.799413 2.609300 3.161515 6.906099 6.953042 2.545670 3.108326 8.054162 8.885078 8.054135 1.786970 0.000000 7.154868 6.346668 5.333632 4.278995 2.842323 6.690822 2.198746 5.782498 7.849290 6.048572 1.106711 6.042661 6.880732 7.464839 5.178764 4.825127 4.463518 3.161221 2.613774 7.082690 6.672196 3.108537 2.550291 8.152178 8.769903 7.756434 1.787430 1.785811 0.000000 3.713322 4.212548 2.961931 4.027198 3.997178 3.994953 5.487319 2.968207 3.924746 2.192702 6.043673 1.092096 2.228560 3.382842 2.150796 4.865878 4.568003 3.894205 3.445870 4.838790 4.537686 6.145825 5.878256 3.858228 4.988143 3.406349 7.131642 6.015199 5.737716 0.000000 3.703956 5.784031 5.379707 6.405654 6.078343 6.373001 7.478599 4.796635 6.001268 3.405249 7.650109 2.235680 1.092441 2.190209 4.748901 7.101785 7.097077 5.614772 5.541008 7.072810 7.065988 8.106244 8.062095 5.564173 6.998287 5.492835 8.742425 7.323973 7.271367 2.640232 0.000000 2.501324 5.466919 6.192888 7.156341 6.868819 7.135101 8.197847 5.001075 6.815356 3.606400 8.358430 3.409425 2.235269 1.089249 6.015348 7.494904 8.097400 6.057215 6.727119 7.476102 8.076998 8.524499 9.018560 6.027595 7.760846 6.706040 9.408164 7.740037 8.281012 4.393394 2.665467 0.000000 0.6600235 0.3757154 0.2885421 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 180 181 181 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38022 LenC2= 7104 LenP2D= 23020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -940.081182404026 -940.140110639682 -0.058928235656 -940.447597990505 -0.307487350822 -940.455917507535 -0.008319517030 -940.509663786602 -0.053746279067 -940.516644456419 -0.006980669817 -940.517211402682 -0.000566946263 -940.517240828512 -0.000029425830 -940.517247083961 -0.000006255449 -940.517314019996 -0.000066936035 -940.517314190214 -0.000000170217 -940.517314104012 0.000000086202 -940.517314288813 -0.000000184801 -940.517314300888 -0.000000012075 -940.517314301315 -0.000000000428 -940.517314301388 -0.000000000073 -940.517314301389 -0.000000000001 -940.517314301 17 9.374441927185e+02 -4.210527896197e+03 1.330876294592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07342572e-02 5.12581115e-01 1.28698835e+00 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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017755725 -0.001503484 -0.055257601 -0.003992116 -0.025298176 -0.075896331 -0.002614449 -0.006016471 0.003992829 -0.002410088 0.000467831 -0.000483364 -0.003884272 -0.000829018 -0.004153675 -0.003778102 -0.004775442 -0.003133385 -0.000093478 0.000315382 -0.000471582 0.003060035 0.022305490 0.072145601 0.004117287 -0.005772502 -0.001139352 -0.015552269 -0.014739857 0.002435743 -0.005083969 0.003440801 -0.001271426 0.006649327 0.013335364 0.022529212 -0.012255463 -0.003234071 0.023864166 0.008610613 0.009326034 0.003153828 -0.001483079 -0.001491486 -0.005816622 0.002021236 0.000646619 0.000409492 0.000222283 -0.000040798 0.002070513 -0.000832807 0.000448227 -0.000998509 -0.000532960 -0.000252504 0.002653212 0.000445378 0.002571510 0.001705158 -0.000527025 0.001267649 0.001332803 0.001113480 -0.000348326 -0.000547528 0.000117954 -0.001121325 0.001241103 0.003964106 0.002299856 -0.003069693 0.000688369 -0.005957506 -0.000081963 0.000142593 0.002433288 0.006918818 -0.006255619 0.002706231 -0.001141935 0.004434766 0.002957167 -0.003705043 0.001364979 0.000628177 0.006888843 -0.003960304 -0.002326208 0.004222353 0.003300853 0.004959054 0.005253761 0.005247014 0.003598493 -0.003649429 0.075896331 0.013814735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.531098078268 -940.531127778963 -0.000029700695 -940.531223764949 -0.000095985986 -940.531218208900 0.000005556049 -940.531224599425 -0.000006390525 -940.531224701314 -0.000000101890 -940.531224765188 -0.000000063873 -940.531224782159 -0.000000016972 -940.531224782575 -0.000000000415 -940.531224782576 -0.000000000001 -940.531224782600 -0.000000000024 -940.531224783 11 9.365900331031e+02 -4.170525159759e+03 1.311457012036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.129317 -18.749574 -9.988734 -9.947195 -9.947175 -9.933170 -9.928184 -9.909902 -9.894369 -9.891073 -9.886940 -9.886439 -9.881725 -9.877721 -7.730396 -5.752066 -5.747289 -5.742476 -0.944475 -0.818963 -0.740727 -0.705189 -0.688293 -0.685146 -0.659307 -0.615104 -0.578566 -0.546289 -0.524544 -0.514776 -0.510749 -0.483003 -0.455989 -0.415774 -0.407909 -0.397610 -0.384717 -0.375583 -0.374100 -0.366609 -0.360304 -0.354665 -0.350512 -0.334319 -0.326021 -0.321423 -0.317717 -0.306870 -0.296604 -0.292726 -0.288046 -0.279647 -0.273986 -0.264473 -0.242020 -0.226229 -0.201968 -0.103948 -0.023507 -0.004483 0.025882 0.041222 0.080807 0.091900 0.094883 0.101922 0.108745 0.110541 0.125041 0.128719 0.138726 0.146313 0.149371 0.154825 0.163545 0.168958 0.176733 0.181987 0.185255 0.189284 0.196009 0.201435 0.208553 0.215919 0.217826 0.222592 0.235660 0.244665 0.248236 0.252790 0.259756 0.264817 0.273789 0.285695 0.289005 0.290442 0.292683 0.302553 0.320578 0.323921 0.338614 0.349175 0.356668 0.362579 0.377304 0.381655 0.386631 0.401042 0.403915 0.417520 0.424962 0.441417 0.441872 0.449512 0.452887 0.471907 0.488247 0.495949 0.499238 0.511184 0.522644 0.525929 0.536794 0.568522 0.590688 0.607857 0.609563 0.632999 0.648580 0.683821 0.731365 0.754718 0.783604 0.795610 0.839774 0.849885 0.877360 0.893114 0.903783 0.921046 0.948214 0.967850 0.977450 0.986183 1.015431 1.028098 1.041951 1.066539 1.085910 1.086895 1.095413 1.109567 1.128467 1.141215 1.149800 1.179022 1.186430 1.196769 1.210343 1.244956 1.272597 1.316311 1.367590 1.410663 1.524575 1.740489 5.080219 5.111713 5.220436 7.417300 22.348833 22.444456 22.510676 22.558764 22.573833 22.611478 22.643575 22.648823 22.661708 22.679494 22.703795 22.722529 41.570621 191.675391 121.095964 29.116952 15.955621 15.955107 15.953450 15.954817 15.955960 15.956825 15.958215 15.957550 15.958968 15.957918 15.957389 15.957691 18.392682 17.455134 17.461108 17.470189 2.592315 1.711982 1.402662 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6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74109 1.22727 0.97868 1.00658 1.10244 0.85130 1.79654 1.79927 1.79871 0.21077 0.21040 0.20988 0.67906 0.71332 0.71531 0.51016 0.60253 0.51291 1.13254 0.85913 0.97646 0.86500 1.18923 1.11205 1.06102 0.41624 0.39210 0.21732 1.17433 0.81399 0.72520 0.59209 0.86305 0.87058 0.89021 0.04474 0.04129 0.11615 1.17431 0.81417 0.72317 0.65017 0.84570 0.87627 0.93010 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0.51091 0.28646 0.51137 0.27261 0.51071 0.27565 0.51102 0.28141 0.51158 0.23421 0.51059 0.23936 0.50697 0.22359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.333768 -0.221090 -0.131624 -0.419590 -0.349373 -0.399476 -0.351183 0.267827 -0.703335 -0.286104 -0.699179 -0.271566 -0.143021 -0.517122 0.193336 0.226068 0.193581 0.208956 0.176467 0.231657 0.202031 0.202219 0.191472 0.232011 0.219710 0.202626 0.216017 0.213646 0.207570 0.254213 0.250051 0.269437 0.00000 2.72091293e-01 4.15336349e-01 1.42799877e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6916 1.0557 3.6296 3.8428 -86.1449 -90.7097 -96.6758 7.0656 1.9615 -1.9844 5.0319 0.4671 -5.4990 7.0656 1.9615 -1.9844 -2.2506 -24.6714 43.4039 7.6778 22.5759 5.4904 -5.5922 4.2328 7.8007 3.2065 -3208.5446 -1755.6025 -591.6435 128.7557 65.2300 41.9485 43.7095 96.6196 49.3386 -783.0794 -632.2953 -390.7233 14.2473 24.3611 17.6096 0 -940.5312248 6.354E-9 2.723E-5 3.741127,0.3472596,-4.0883866,5.2531028,1.458314,-1.4753409 C01 [X(C12H18O1S1)] 0.2720913 0.4153363 1.4279988 @ -0.000018554 0.000013025 -0.000089291 0.000002257 -0.000000939 -0.000079341 -0.000132547 0.000012677 0.000074486 0.000058029 -0.000021991 0.000006182 0.000007821 0.000014074 -0.000020801 0.000014211 -0.000034407 -0.000021673 -0.000008274 -0.000023644 -0.000005306 -0.000038090 -0.000023716 0.000048571 0.000024546 -0.000015555 -0.000008749 0.000057629 -0.000008597 -0.000012920 -0.000014964 0.000014722 -0.000005649 -0.000005326 0.000016109 0.000043248 -0.000055149 -0.000007426 0.000010698 0.000066401 0.000033082 0.000039366 0.000030251 0.000010135 -0.000026151 -0.000006284 0.000001887 0.000002808 -0.000005251 -0.000005768 0.000007425 -0.000002275 -0.000003414 0.000000666 -0.000003472 -0.000007796 0.000005187 0.000004915 0.000001125 0.000008561 0.000005040 0.000008107 0.000012102 0.000001328 -0.000004683 -0.000001791 -0.000002361 -0.000005932 0.000000156 0.000006312 0.000008289 0.000004672 -0.000001225 0.000004470 0.000000913 -0.000000396 0.000009603 0.000010587 -0.000005756 -0.000014279 -0.000003952 0.000002469 -0.000004623 -0.000005246 0.000000463 -0.000006391 0.000003253 -0.000000840 0.000006091 -0.000001323 0.000010967 0.000025540 -0.000007918 0.000008124 0.000010225 0.000011230 192.19279999999992 AuxInfo=1/0/N:11,9,7,6,5,13,4,12,14,3,10,8,2,1/CRV:6.3,8.3,9.3,11.3,12.3,13.1/rA:32SO1CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s3;s6;s1s8;s7;s10;s12;s1s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000251206 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19279999999992 0 1 AuxInfo=1/0/N:11,9,7,6,5,13,4,12,14,3,10,8,2,1/CRV:6.3,8.3,9.3,11.3,12.3,13.1/rA:32SO1CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s3;s6;s1s8;s7;s10;s12;s1s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4542.inp" -scrdir="/scratch/" chk=000251206-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251206 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000046 0.086864 0.030549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.9469038386 184 420 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19279999999992 AuxInfo=1/0/N:11,9,7,6,5,13,4,12,14,3,10,8,2,1/CRV:6.3,8.3,9.3,11.3,12.3,13.1/rA:32SO1CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s3;s6;s1s8;s7;s10;s12;s1s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015923 0.000000 4.267148 2.435413 0.000000 5.161838 2.994302 1.556839 0.000000 5.153712 3.674003 2.604478 1.544894 0.000000 5.151532 3.005567 1.557560 2.565040 3.964337 0.000000 6.485328 4.836960 3.978254 2.573128 1.545794 5.132519 0.000000 2.826985 1.272634 1.539221 2.525591 3.119044 2.524696 4.530611 0.000000 5.123774 3.685205 2.600175 3.960760 5.191831 1.543508 6.503451 3.109598 0.000000 1.818687 2.383674 2.604689 3.665039 3.803692 3.649710 5.289491 1.471026 3.764999 0.000000 6.974655 5.879714 5.178762 3.953493 2.574646 6.489063 1.543738 5.524564 7.758933 5.972582 0.000000 2.656206 3.721477 3.171726 4.266448 4.200143 4.239077 5.708747 2.614336 4.135845 1.398633 6.220178 0.000000 2.650949 4.733060 4.584687 5.629266 5.388356 5.600902 6.827898 3.815261 5.320264 2.376242 7.116288 1.435227 0.000000 1.783401 4.556547 5.113420 6.105034 5.882001 6.083571 7.265075 3.972342 5.828178 2.544168 7.535852 2.355293 1.390989 0.000000 4.474169 3.333692 1.107502 2.180190 2.797997 2.179596 4.234241 2.184439 2.792465 2.663148 5.257505 2.696474 4.123614 4.928305 0.000000 5.276653 2.666605 2.172566 1.107798 2.184002 2.814982 2.826460 2.706555 4.278596 4.041686 4.260393 4.918835 6.224601 6.484930 3.082067 0.000000 6.182772 3.972286 2.174655 1.109195 2.179689 2.712080 2.789893 3.473810 4.141142 4.585985 4.233000 5.011792 6.414637 7.027335 2.543237 1.783607 0.000000 4.329033 3.216135 2.861079 2.185473 1.109084 4.321214 2.176034 2.783410 5.414500 3.260963 2.796981 3.814378 4.841765 5.131026 3.141267 2.527844 3.098396 0.000000 5.342770 4.329985 2.827292 2.185116 1.111039 4.229510 2.179494 3.490308 5.268342 3.856351 2.799873 3.865250 5.016218 5.738708 2.565207 3.101240 2.547875 1.777418 0.000000 5.268198 2.680424 2.171467 2.811478 4.279129 1.106934 5.293755 2.706134 2.184833 4.028539 6.712384 4.895362 6.199630 6.466000 3.080265 2.607371 3.064276 4.529297 4.789406 0.000000 6.172444 3.979184 2.172227 2.710178 4.139973 1.108082 5.111300 3.471009 2.181307 4.571749 6.522237 4.986609 6.388030 7.006989 2.538868 3.067928 2.386375 4.744849 4.321188 1.782250 0.000000 6.605231 4.660665 4.265450 2.796245 2.176466 5.268070 1.108862 4.652350 6.713379 5.579987 2.181480 6.232603 7.350946 7.615069 4.769719 2.594546 3.103853 2.526478 3.092197 5.194565 5.308473 0.000000 7.314245 5.490730 4.246102 2.796931 2.179392 5.195397 1.109494 5.110167 6.599520 5.952371 2.182731 6.269809 7.473285 8.042746 4.416337 3.154618 2.554355 3.091345 2.534674 5.423859 4.935107 1.775188 0.000000 4.328609 3.262469 2.894788 4.351106 5.454920 2.203377 6.843279 2.815364 1.105383 3.258873 8.018843 3.783845 4.801660 5.103400 3.175108 4.556993 4.773580 5.452926 5.590846 2.540712 3.110528 6.992777 7.104573 0.000000 6.066916 4.483482 3.553928 4.753487 6.101230 2.194514 7.314142 4.101467 1.105229 4.823669 8.646424 5.214823 6.347332 6.813090 3.802564 4.952942 4.780838 6.387671 6.222685 2.539162 2.511434 7.455105 7.317107 1.783259 0.000000 5.348577 4.369713 2.861997 4.261706 5.309807 2.202074 6.672934 3.519967 1.106812 3.859305 7.823156 3.838465 4.981500 5.719358 2.603459 4.819987 4.352878 5.592574 5.151398 3.112844 2.557805 7.053753 6.713733 1.787444 1.786173 0.000000 7.997160 6.763959 6.114850 4.771336 3.538399 7.330452 2.204019 6.509634 8.671396 7.037608 1.105536 7.322376 8.216460 8.607342 6.245163 4.952764 4.916006 3.813061 3.816734 7.483194 7.278203 2.530382 2.530638 8.975109 9.505996 8.771356 0.000000 6.425862 5.639302 5.348826 4.277418 2.840210 6.746671 2.197107 5.380105 7.945266 5.681904 1.106317 6.006136 6.749926 7.002166 5.485322 4.475112 4.799414 2.609300 3.161515 6.906099 6.953043 2.545670 3.108326 8.054162 8.885079 8.054135 1.786970 0.000000 7.154868 6.346668 5.333631 4.278995 2.842323 6.690822 2.198745 5.782498 7.849290 6.048572 1.106711 6.042661 6.880732 7.464839 5.178764 4.825127 4.463518 3.161221 2.613774 7.082690 6.672196 3.108537 2.550291 8.152178 8.769903 7.756433 1.787431 1.785811 0.000000 3.713321 4.212548 2.961931 4.027199 3.997178 3.994953 5.487320 2.968206 3.924746 2.192703 6.043674 1.092096 2.228559 3.382842 2.150796 4.865878 4.568003 3.894205 3.445870 4.838790 4.537687 6.145825 5.878257 3.858228 4.988143 3.406348 7.131642 6.015199 5.737716 0.000000 3.703956 5.784031 5.379708 6.405655 6.078343 6.373001 7.478599 4.796635 6.001268 3.405249 7.650109 2.235680 1.092442 2.190210 4.748901 7.101785 7.097076 5.614771 5.541008 7.072809 7.065988 8.106244 8.062095 5.564173 6.998287 5.492835 8.742425 7.323973 7.271367 2.640232 0.000000 2.501323 5.466918 6.192888 7.156341 6.868819 7.135101 8.197847 5.001075 6.815356 3.606400 8.358430 3.409425 2.235269 1.089249 6.015348 7.494904 8.097399 6.057214 6.727119 7.476102 8.076998 8.524499 9.018560 6.027595 7.760846 6.706040 9.408164 7.740037 8.281012 4.393393 2.665467 0.000000 C12H18OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19279999999992 AuxInfo=1/0/N:11,9,7,6,5,13,4,12,14,3,10,8,2,1/CRV:6.3,8.3,9.3,11.3,12.3,13.1/rA:32SO1CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s2s3;s6;s1s8;s7;s10;s12;s1s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6600236 0.3757154 0.2885421 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38022 LenC2= 7104 LenP2D= 23020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 179 179 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -940.103613557481 -940.028268360168 0.075345197313 -940.309974448406 -0.281706088238 -937.627853718622 2.682120729784 -940.320537121779 -2.692683403157 -940.484935773854 -0.164398652075 -940.525464327297 -0.040528553443 -940.529513182217 -0.004048854919 -940.530917210900 -0.001404028683 -940.530998249312 -0.000081038413 -940.531003547807 -0.000005298495 -940.531226796529 -0.000223248722 -940.531226629978 0.000000166551 -940.531227048289 -0.000000418311 -940.531227121285 -0.000000072996 -940.531227167006 -0.000000045721 -940.531227168309 -0.000000001303 -940.531227168616 -0.000000000307 -940.531227168644 -0.000000000028 -940.531227168631 0.000000000013 -940.531227169 20 9.365900303609e+02 -4.170525097322e+03 1.311456935954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023825. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 2.92D+02 1.12D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 9.01D+01 1.99D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 3.86D-01 6.05D-02. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 1.42D-04 1.41D-03. 50 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 1.15D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 6.42D-13 1.64D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 4.00D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.986 -28.101 142.295 -5.684 6.280 137.570 260.733 -84.240 228.029 -19.140 29.598 329.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1700.500S Fri Feb 9 13:25:32 2018 -88.12932 -18.74958 -9.98874 -9.94720 -9.94718 -9.93317 -9.92819 -9.90990 -9.89437 -9.89107 -9.88694 -9.88644 -9.88172 -9.87772 -7.73040 -5.75207 -5.74729 -5.74248 -0.94448 -0.81896 -0.74073 -0.70519 -0.68829 -0.68515 -0.65931 -0.61510 -0.57857 -0.54629 -0.52454 -0.51478 -0.51075 -0.48300 -0.45599 -0.41577 -0.40791 -0.39761 -0.38472 -0.37558 -0.37410 -0.36661 -0.36031 -0.35467 -0.35051 -0.33432 -0.32602 -0.32142 -0.31772 -0.30687 -0.29660 -0.29273 -0.28805 -0.27965 -0.27399 -0.26447 -0.24202 -0.22623 -0.20197 -0.10395 -0.02351 -0.00448 0.02588 0.04122 0.08081 0.09190 0.09488 0.10192 0.10875 0.11054 0.12504 0.12872 0.13873 0.14632 0.14938 0.15483 0.16354 0.16896 0.17673 0.18199 0.18525 0.18929 0.19601 0.20144 0.20855 0.21592 0.21782 0.22259 0.23566 0.24467 0.24824 0.25279 0.25975 0.26483 0.27379 0.28569 0.28900 0.29044 0.29268 0.30255 0.32058 0.32393 0.33861 0.34918 0.35666 0.36257 0.37730 0.38165 0.38663 0.40103 0.40390 0.41752 0.42496 0.44141 0.44187 0.44950 0.45288 0.47191 0.48825 0.49594 0.49924 0.51118 0.52264 0.52593 0.53681 0.56852 0.59071 0.60786 0.60956 0.63299 0.64858 0.68381 0.73135 0.75472 0.78361 0.79561 0.83978 0.84989 0.87736 0.89311 0.90379 0.92105 0.94822 0.96785 0.97745 0.98619 1.01543 1.02810 1.04195 1.06654 1.08591 1.08690 1.09542 1.10957 1.12847 1.14122 1.14980 1.17902 1.18643 1.19677 1.21035 1.24496 1.27260 1.31631 1.36759 1.41067 1.52457 1.74048 5.08021 5.11171 5.22044 7.41731 22.34883 22.44446 22.51068 22.55876 22.57383 22.61148 22.64357 22.64882 22.66171 22.67950 22.70380 22.72253 41.57062 191.67539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.333779 -0.221070 -0.131555 -0.419610 -0.349309 -0.399474 -0.351149 0.267725 -0.703349 -0.286131 -0.699200 -0.271613 -0.142997 -0.517096 0.193305 0.226074 0.193589 0.208943 0.176444 0.231655 0.202040 0.202211 0.191465 0.232012 0.219711 0.202628 0.216020 0.213649 0.207569 0.254250 0.250045 0.269439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O C C C C C C C C C C C C 0.333779 -0.221070 0.061751 0.000053 0.036077 0.034221 0.042527 0.267725 -0.048997 -0.286131 -0.061962 -0.017363 0.107048 -0.247657 0.00000 1.92620769e-01 -3.06382771e-01 -1.46792525e+00 1.61985542e+02 -2.81013491e+01 1.42294715e+02 -5.68443260e+00 6.27968477e+00 1.37570010e+02 -7.6983 -4.5979 -0.0029 -0.0024 -0.0023 8.1361 16.4430 35.7495 49.9274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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