Gaussian 09 GINC-KIMIK2064 CBGUSER 000198572 EM64L-G09RevD.01 3-Nov-2017 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 268.27059999999983 0 1 AuxInfo=1/0/N:16,18,12,9,7,8,10,11,15,13,14,17,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,15.1/rA:36SSOO1NN2CCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s3s8;s9;s4s12;s1s13;s6s14;s15;s1s2s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3364.inp" -scrdir="/scratch/" chk=000198572.chk nprocshared=4 mem=3GB #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 000198572 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 32 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 16 16 18 18 18 14 17 17 18 10 11 13 7 8 9 15 17 10 19 20 11 21 22 12 23 24 25 26 27 28 13 29 30 14 15 16 31 32 33 34 35 36 1.734 1.7672 1.7272 1.7985 1.4423 1.4424 1.2174 1.5004 1.5007 1.4984 1.4161 1.3195 1.5369 1.1116 1.1102 1.5371 1.1111 1.1113 1.5387 1.1113 1.1142 1.1043 1.1037 1.1038 1.1044 1.5114 1.1091 1.1141 1.4633 1.3845 1.4754 1.1022 1.1023 1.1093 1.0997 1.0997 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 17 10 7 7 8 15 5 5 5 10 10 19 5 5 5 11 11 21 5 5 5 12 12 23 3 3 3 7 7 25 3 3 3 8 8 27 9 9 9 13 13 29 4 4 12 1 1 13 6 6 14 15 15 15 31 31 32 1 1 2 2 2 2 34 34 35 1 2 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 18 11 8 9 9 17 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 12 14 14 13 15 15 14 16 16 31 32 33 32 33 33 2 6 6 34 35 36 35 36 36 90.2497 104.0154 112.2653 109.7094 111.2117 110.8348 112.0351 108.6036 112.9013 108.4554 109.7295 109.8537 107.2619 108.5634 108.3725 112.9629 109.698 109.7875 107.4132 108.4203 113.8139 109.7949 110.0595 108.8321 105.815 110.5413 108.9525 102.4104 111.7597 112.2895 110.466 110.6527 102.4031 108.9414 112.246 111.7143 110.4679 111.2828 110.2002 108.8698 110.608 110.487 105.2094 121.8404 121.7389 116.4207 122.0284 110.221 127.7505 114.304 118.2922 127.4038 111.5648 111.5495 111.6412 106.5066 107.6835 107.6369 121.0685 113.1899 125.7416 111.9611 111.9525 108.1567 107.0854 108.8113 108.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 17 17 14 14 18 18 17 17 17 11 11 11 10 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 17 17 15 15 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 29 29 30 30 4 4 12 12 1 1 13 13 6 6 6 14 14 14 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 17 17 17 17 18 18 18 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 13 15 2 6 1 6 34 35 36 7 25 26 8 27 28 10 19 20 10 19 20 11 21 22 11 21 22 12 23 24 12 23 24 14 16 1 2 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 13 29 30 13 29 30 13 29 30 4 14 4 14 4 14 1 15 1 15 6 16 6 16 31 32 33 31 32 33 -179.9802 0.1555 179.9397 -0.1083 179.7753 -0.1704 60.0756 -60.1945 179.9527 58.463 -64.7156 178.277 -58.4237 -178.2351 64.7637 59.2256 -62.7034 178.5733 -177.7976 60.2734 -58.4499 -59.1007 -178.1914 62.9142 177.7002 58.6094 -60.285 83.4932 -39.337 -157.7256 -154.1786 82.9912 -35.3975 0.0954 -179.9516 0.0291 179.9785 -58.069 63.4654 -171.7496 65.7744 -172.6912 -47.9061 -176.5371 -55.0027 69.7824 57.8988 171.6129 -63.6682 176.1533 -70.1326 54.5863 -66.0322 47.6819 172.4008 171.5999 -65.3199 49.5888 -63.3237 59.7565 174.6652 52.2121 175.2923 -69.799 -0.7041 179.249 -123.5504 56.4027 120.3648 -59.6822 -178.7392 1.0998 1.3078 -178.8532 -0.1743 179.8778 179.9711 0.0232 -60.0661 58.9165 179.3901 119.88 -121.1374 -0.6639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 9450 LenP2D= 29093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.21D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00388 0.00466 0.00573 0.00593 0.00719 0.01021 0.01183 0.01199 0.01329 0.01476 0.01577 0.01702 0.01830 0.02024 0.02044 0.03067 0.03457 0.04146 0.04296 0.04446 0.04912 0.05047 0.05338 0.05404 0.05443 0.05724 0.06206 0.06256 0.07374 0.07722 0.08563 0.08871 0.08952 0.09156 0.09167 0.09435 0.10062 0.10461 0.10819 0.11594 0.11727 0.12549 0.12794 0.13067 0.13532 0.15457 0.15640 0.15995 0.16000 0.16002 0.16029 0.16096 0.18788 0.19909 0.21583 0.22293 0.23668 0.24742 0.24928 0.25001 0.25025 0.25170 0.25322 0.25507 0.27377 0.27625 0.28697 0.28857 0.29398 0.30582 0.30708 0.31343 0.32015 0.32164 0.32209 0.32251 0.32437 0.32467 0.32493 0.32542 0.32666 0.32674 0.33202 0.33217 0.33255 0.33279 0.33327 0.33443 0.33456 0.33714 0.33748 0.33959 0.35152 0.35566 0.37635 0.38367 0.39000 0.42012 0.50714 0.59509 0.90454 RFO step: Lambda=-1.43169173D-07. 1 2 3 0.00166605 0.00000230 0.00000000 0.00000090 0.00000036 0.00000036 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 R33 R34 R35 R36 R37 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D81 D82 D83 D84 3.46888 3.44791 3.38680 3.56367 2.78130 2.78310 2.40559 2.80962 2.81202 2.80431 2.64948 2.50395 2.90614 2.11676 2.08983 2.90355 2.09104 2.11542 2.90736 2.11233 2.08740 2.10076 2.08368 2.08352 2.10045 2.89478 2.09543 2.09655 2.78926 2.65654 2.84066 2.08940 2.08919 2.07470 2.07555 2.07556 2.07988 1.51573 1.73187 1.90978 1.91825 1.97402 1.94844 1.96790 1.92260 1.93980 1.91231 1.90635 1.89831 1.88362 1.92125 1.89894 1.94747 1.91016 1.90168 1.88373 1.95353 1.95837 1.88832 1.91457 1.89041 1.85457 1.94380 1.91445 1.84127 1.90937 1.93976 1.91421 1.93908 1.84185 1.91417 1.94091 1.91164 1.91514 1.96486 1.94643 1.89771 1.89400 1.90749 1.84956 2.11130 2.11662 2.05524 2.10534 1.91937 2.25847 2.01251 2.05536 2.21532 1.91403 1.91419 1.93718 1.86587 1.91610 1.91512 2.08458 2.00928 2.18932 1.90919 1.90884 1.83619 1.92308 1.94219 1.94213 3.13677 -0.00054 -3.13749 0.00059 3.13507 -0.00261 1.05862 -1.04906 -3.13669 1.00976 -1.10653 3.11619 -1.01516 -3.12074 1.10072 0.99490 -1.12046 3.08255 -3.09772 1.07011 -1.01007 -1.00216 -3.09523 1.11149 3.07593 0.98286 -1.09361 1.26347 -0.89783 -2.93817 -2.84548 1.27641 -0.76393 0.00001 3.13961 -0.00047 3.13737 -1.00986 1.10940 -3.05745 1.12536 -3.03857 -0.92223 -3.10599 -0.98673 1.12961 1.02194 3.06799 -1.09543 3.10820 -1.12894 0.99083 -1.11889 0.92715 3.04692 2.97137 -1.17802 0.85513 -1.12615 1.00766 3.04080 0.89105 3.02485 -1.22519 -0.03058 3.11906 -2.19369 0.95595 2.08008 -1.05347 -3.11927 0.01712 0.01426 -3.13254 0.00043 -3.13895 -3.13639 0.00740 -1.02311 1.02090 3.13993 2.11623 -2.12294 -0.00392 0.00005 0.00003 0.00000 0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00004 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00004 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 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0.00007 0.00003 -0.00001 0.00024 -0.00033 -0.00004 0.00005 0.00000 -0.00010 -0.00019 -0.00010 0.00011 0.00013 0.00012 -0.00050 -0.00052 -0.00069 0.00086 0.00022 -0.00150 0.00058 0.00062 0.00063 0.00006 0.00015 0.00014 -0.00028 -0.00032 -0.00029 -0.00036 -0.00046 -0.00050 -0.00057 -0.00067 -0.00071 0.00020 0.00023 0.00019 0.00045 0.00048 0.00044 -0.00003 -0.00030 -0.00023 -0.00015 -0.00043 -0.00035 0.00053 0.00020 -0.00097 0.00069 0.00023 0.00012 0.00009 0.00038 0.00027 0.00023 0.00028 0.00017 0.00014 0.00012 0.00020 0.00019 0.00003 0.00011 0.00010 0.00011 0.00019 0.00018 -0.00143 -0.00157 -0.00136 -0.00130 -0.00144 -0.00123 -0.00135 -0.00149 -0.00128 0.00162 0.00144 0.00148 0.00129 0.00141 0.00123 0.00136 0.00138 0.00155 0.00157 0.00013 0.00050 0.00011 0.00048 0.00158 0.00161 0.00126 0.00121 0.00124 0.00089 3.46909 3.44795 3.38659 3.56393 2.78129 2.78312 2.40552 2.80960 2.81212 2.80438 2.64939 2.50403 2.90610 2.11682 2.08978 2.90340 2.09099 2.11545 2.90738 2.11238 2.08734 2.10077 2.08369 2.08353 2.10044 2.89494 2.09540 2.09655 2.78919 2.65647 2.84068 2.08937 2.08920 2.07473 2.07551 2.07553 2.07984 1.51566 1.73185 1.90976 1.91831 1.97384 1.94835 1.96784 1.92275 1.93986 1.91228 1.90631 1.89814 1.88364 1.92127 1.89885 1.94748 1.91017 1.90166 1.88381 1.95367 1.95829 1.88831 1.91474 1.89018 1.85455 1.94378 1.91438 1.84140 1.90934 1.93976 1.91419 1.93901 1.84194 1.91412 1.94093 1.91170 1.91509 1.96486 1.94668 1.89752 1.89375 1.90754 1.84971 2.11146 2.11648 2.05522 2.10539 1.91933 2.25845 2.01261 2.05553 2.21504 1.91403 1.91426 1.93721 1.86586 1.91634 1.91479 2.08454 2.00933 2.18932 1.90910 1.90865 1.83609 1.92320 1.94232 1.94226 3.13627 -0.00106 -3.13817 0.00146 3.13530 -0.00411 1.05920 -1.04843 -3.13606 1.00982 -1.10638 3.11633 -1.01545 -3.12106 1.10043 0.99453 -1.12092 3.08205 -3.09829 1.06944 -1.01077 -1.00195 -3.09500 1.11168 3.07639 0.98334 -1.09317 1.26344 -0.89812 -2.93839 -2.84563 1.27598 -0.76429 0.00054 3.13981 -0.00144 3.13806 -1.00962 1.10952 -3.05736 1.12574 -3.03830 -0.92200 -3.10570 -0.98656 1.12974 1.02206 3.06819 -1.09524 3.10823 -1.12883 0.99093 -1.11878 0.92734 3.04710 2.96994 -1.17958 0.85377 -1.12745 1.00622 3.03957 0.88969 3.02336 -1.22648 -0.02896 3.12050 -2.19221 0.95724 2.08149 -1.05225 -3.11790 0.01851 0.01581 -3.13097 0.00056 -3.13846 -3.13628 0.00788 -1.02153 1.02252 3.14119 2.11744 -2.12170 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000018 0.007279 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.090169e-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 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 16 16 18 18 18 14 17 17 18 10 11 13 7 8 9 15 17 10 19 20 11 21 22 12 23 24 25 26 27 28 13 29 30 14 15 16 31 32 33 34 35 36 1.8357 1.8246 1.7922 1.8858 1.4718 1.4728 1.273 1.4868 1.4881 1.484 1.402 1.325 1.5379 1.1201 1.1059 1.5365 1.1065 1.1194 1.5385 1.1178 1.1046 1.1117 1.1026 1.1025 1.1115 1.5319 1.1089 1.1094 1.476 1.4058 1.5032 1.1057 1.1056 1.0979 1.0983 1.0983 1.1006 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 14 17 10 7 7 8 15 5 5 5 10 10 19 5 5 5 11 11 21 5 5 5 12 12 23 3 3 3 7 7 25 3 3 3 8 8 27 9 9 9 13 13 29 4 4 12 1 1 13 6 6 14 15 15 15 31 31 32 1 1 2 2 2 2 34 34 35 1 2 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 18 11 8 9 9 17 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 12 14 14 13 15 15 14 16 16 31 32 33 32 33 33 2 6 6 34 35 36 35 36 36 86.8447 99.2291 109.4224 109.9074 113.1028 111.6376 112.7525 110.1567 111.1425 109.5671 109.2256 108.7651 107.9236 110.0793 108.8014 111.5818 109.4439 108.9584 107.93 111.929 112.2063 108.1929 109.6965 108.3123 106.2589 111.3715 109.6897 105.4972 109.3986 111.1398 109.6762 111.1011 105.5303 109.674 111.2059 109.529 109.7292 112.5784 111.5219 108.7309 108.5184 109.2912 105.9719 120.9683 121.2732 117.7568 120.6269 109.9716 129.401 115.3081 117.7632 126.9286 109.6657 109.6752 110.9924 106.9063 109.7845 109.7282 119.4377 115.1232 125.4388 109.3888 109.3683 105.2061 110.1846 111.2791 111.276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D81 D82 D83 17 17 14 14 18 18 17 17 17 11 11 11 10 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 17 17 15 15 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 9 9 29 29 30 30 4 4 12 12 1 1 13 13 6 6 6 14 14 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 14 14 17 17 17 17 18 18 18 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 13 15 2 6 1 6 34 35 36 7 25 26 8 27 28 10 19 20 10 19 20 11 21 22 11 21 22 12 23 24 12 23 24 14 16 1 2 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 13 29 30 13 29 30 13 29 30 4 14 4 14 4 14 1 15 1 15 6 16 6 16 31 32 33 31 32 179.7237 -0.0312 -179.7648 0.0339 179.6265 -0.1498 60.6542 -60.1064 -179.7191 57.8551 -63.3997 178.5448 -58.1646 -178.805 63.0667 57.0034 -64.1975 176.6171 -177.4863 61.3128 -57.8726 -57.4194 -177.3436 63.6836 176.238 56.3138 -62.659 72.3916 -51.4416 -168.3445 -163.034 73.1328 -43.7701 0.0006 179.8865 -0.0269 179.7579 -57.8606 63.5639 -175.1788 64.4782 -174.0972 -52.84 -177.9599 -56.5354 64.7219 58.5529 175.7826 -62.7634 178.087 -64.6833 56.7706 -64.1079 53.1218 174.5758 170.2467 -67.4954 48.9951 -64.5234 57.7345 174.225 51.0532 173.3111 -70.1984 -1.7519 178.7089 -125.6891 54.7717 119.1796 -60.3596 -178.7208 0.9811 0.8169 -179.4812 0.0249 -179.8488 -179.7021 0.4241 -58.6199 58.4935 179.9047 121.2511 -121.6355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 268.27059999999983 AuxInfo=1/0/N:16,18,12,9,7,8,10,11,15,13,14,17,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,15.1/rA:36SSOO1NN2CCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s3s8;s9;s4s12;s1s13;s6s14;s15;s1s2s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042503 0.000000 7.806321 10.698230 0.000000 3.926365 6.506610 7.003740 0.000000 5.306097 8.322286 2.858923 4.212009 0.000000 2.588600 2.717919 10.018728 4.336957 7.303764 0.000000 5.697366 8.615075 2.449072 5.033906 1.500407 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74104 1.22733 0.97807 1.00625 1.08822 0.85569 1.79353 1.79798 1.80581 0.21043 0.21002 0.20923 0.65215 0.70555 0.80016 0.34004 0.44353 0.78111 0.74101 1.22739 0.97718 1.00755 1.08787 0.79686 1.78990 1.79885 1.80892 0.21132 0.21045 0.20901 0.60400 0.71129 0.83735 0.22653 0.54995 0.84632 1.13234 0.85942 0.94566 0.88282 1.12066 1.11045 1.20242 0.35154 0.27388 0.35634 1.13243 0.85924 0.97159 0.84839 1.34305 1.07672 0.98983 0.43366 0.20535 0.33444 1.15952 0.83074 0.83792 0.78500 0.92433 0.95437 1.09458 0.10972 0.12993 0.27985 1.15974 0.83033 0.88137 0.75340 1.11381 0.92187 0.89684 0.26716 -0.09729 0.24485 1.17433 0.81418 0.73404 0.61472 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0.27655 0.50949 0.26064 0.51541 0.28883 0.51589 0.27115 0.51592 0.27144 0.51547 0.28939 0.50840 0.24115 0.50112 0.22753 0.50633 0.25084 0.50617 0.25056 0.49791 0.20984 0.50409 0.20894 0.50409 0.20890 0.50495 0.23852 -3.1055 -0.8638 0.1572 3.2272 -115.7348 -124.2916 -121.4931 8.4519 0.8998 3.9573 4.7717 -3.7851 -0.9866 8.4519 0.8998 3.9573 -173.1101 92.7982 47.2838 36.6300 36.4149 31.4164 50.9939 34.5674 19.3655 11.4781 -10537.9636 -1665.5002 -436.7441 364.1239 -79.4937 -379.8702 164.0730 -98.9479 147.7453 -1940.6631 -1824.5027 -349.5421 76.7729 -43.2944 -131.6242 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 0 0 0 0 268.27059999999983 AuxInfo=1/0/N:16,18,12,9,7,8,10,11,15,13,14,17,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,15.1/rA:36SSOO1NN2CCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s3s8;s9;s4s12;s1s13;s6s14;s15;s1s2s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.123344 0.000000 7.918939 10.922859 0.000000 4.068475 6.659572 7.103865 0.000000 5.420008 8.530493 2.912288 4.259873 0.000000 2.671622 2.778788 10.156885 4.402383 7.411327 0.000000 5.637188 8.656273 2.486136 5.111916 1.486785 7.830641 0.000000 6.828204 9.941587 2.481760 5.062338 1.488057 8.665369 2.435468 0.000000 4.670910 7.774794 4.311040 2.797275 1.483979 6.287466 2.478749 2.458662 0.000000 6.745604 9.663218 1.471801 6.550719 2.480189 9.114040 1.537864 2.865187 3.826160 0.000000 7.750552 10.809228 1.472752 6.509662 2.478920 9.826147 2.867697 1.536491 3.811263 2.403493 0.000000 3.132678 6.241150 5.307097 2.444155 2.504896 4.913217 3.115454 3.811065 1.538510 4.456488 4.957497 0.000000 2.882508 5.695495 6.730376 1.272985 3.862735 3.801850 4.552070 4.970239 2.554082 5.955806 6.273205 1.531853 0.000000 1.835652 4.277816 7.870630 2.397893 5.072686 2.372145 5.587326 6.303466 3.915379 6.924342 7.502053 2.575111 1.476011 0.000000 2.666198 4.003396 9.236045 3.029211 6.405498 1.402045 6.951529 7.562011 5.156609 8.316923 8.822329 3.931880 2.605562 1.405781 0.000000 4.145643 5.264452 9.950488 3.046198 7.075293 2.487744 7.752025 8.041691 5.683192 9.187046 9.425548 4.760531 3.246416 2.602914 1.503214 0.000000 1.824553 1.792215 9.713632 4.877111 7.126674 1.325034 7.398744 8.485119 6.207502 8.557276 9.494800 4.707965 3.968098 2.515930 2.271216 3.653759 0.000000 4.566562 1.885815 12.484024 7.356680 9.927500 2.967807 10.164095 11.279315 8.986850 11.284513 12.279920 7.502991 6.638056 5.162579 4.368865 5.206314 2.802222 0.000000 6.183528 9.178395 2.777869 5.224099 2.160238 8.184648 1.120139 2.743087 2.775201 2.180417 3.311677 3.594212 4.842027 5.946783 7.236668 7.905064 7.859408 10.599925 0.000000 4.794482 7.718824 3.427559 4.985688 2.129519 7.110462 1.105888 3.397342 2.717913 2.163842 3.854703 2.765395 4.199613 4.998711 6.370436 7.323443 6.563960 9.281694 1.800041 0.000000 6.970746 10.042170 3.431007 4.876579 2.121339 8.613586 3.391734 1.106533 2.668003 3.855969 2.171898 3.986464 4.936841 6.290164 7.463809 7.828042 8.532984 11.285492 3.755049 4.228878 0.000000 7.352876 10.474044 2.764973 5.185119 2.166308 9.041232 2.745310 1.119433 2.766811 3.302564 2.175207 4.253783 5.270142 6.671736 7.868733 8.217504 8.954947 11.742172 2.577238 3.765195 1.800061 0.000000 5.143175 8.178207 4.577623 2.821889 2.169220 6.538094 2.715905 2.860291 1.117797 4.167946 4.262536 2.185343 2.845105 4.222820 5.348353 5.714851 6.568853 9.297414 2.541891 3.003224 3.210604 2.716069 0.000000 5.125432 8.152816 4.823910 2.593747 2.108534 6.448295 3.406067 2.563372 1.104602 4.584817 4.004136 2.157562 2.711987 4.129658 5.230394 5.554451 6.519109 9.237775 3.705368 3.756883 2.295600 2.911104 1.777922 0.000000 6.507522 9.327490 2.122391 6.760540 2.756453 8.986874 2.176348 3.281928 4.122577 1.111673 2.679570 4.512295 6.042120 6.882973 8.288319 9.260880 8.331388 11.010925 3.099091 2.470933 4.078035 3.994524 4.705940 4.799117 0.000000 7.226443 10.022111 2.061366 7.290546 3.443598 9.637619 2.191787 3.846619 4.657449 1.102637 3.331525 5.176990 6.651525 7.532328 8.911453 9.826688 9.017609 11.681684 2.484429 2.546442 4.887905 4.086731 4.834944 5.514337 1.810268 0.000000 8.784156 11.857410 2.062557 7.229977 3.443706 10.769942 3.852150 2.191340 4.638891 3.331556 1.102550 5.906817 7.135334 8.427540 9.709281 10.208126 10.502153 13.289790 4.101571 4.889398 2.556334 2.481258 4.977227 4.679481 3.665785 4.112123 0.000000 7.566310 10.536718 2.122897 6.714275 2.749876 9.722559 3.276404 2.176709 4.102989 2.676695 1.111511 5.015511 6.358335 7.474191 8.803827 9.498711 9.312220 12.051401 3.995835 4.066476 2.483979 3.096329 4.787455 4.225850 2.470060 3.664949 1.810654 0.000000 2.913224 5.964685 5.312581 3.175357 2.849493 4.955216 2.895245 4.276922 2.201882 4.244941 5.269501 1.108856 2.157572 2.799914 4.156524 5.142164 4.572035 7.341660 3.301505 2.216945 4.691297 4.632236 2.530697 3.093132 4.356861 4.760771 6.274020 5.380566 0.000000 2.992191 6.041745 5.346748 3.149983 2.664301 5.019167 3.394072 3.963341 2.166595 4.464027 4.899471 1.109446 2.168035 2.852375 4.206876 5.176608 4.646513 7.412196 4.142768 3.010454 4.028611 4.654540 3.093790 2.546169 4.247221 5.263430 5.889766 4.709448 1.771288 0.000000 4.700027 5.449402 10.619638 3.785480 7.803403 2.769624 8.345900 8.789142 6.393400 9.820260 10.191368 5.484058 4.003461 3.310416 2.144948 1.105662 3.991914 5.161876 8.392171 7.874702 8.652926 8.870064 6.272357 6.361365 9.964041 10.376999 10.974693 10.334776 5.705723 6.010197 0.000000 4.702574 5.447671 10.670794 3.773144 7.764180 2.768846 8.555491 8.677652 6.405671 9.942170 10.041394 5.489917 4.003504 3.312468 2.144986 1.105551 3.992550 5.154695 8.785749 8.148283 8.350492 8.923538 6.548894 6.142843 9.936676 10.641060 10.801380 10.033335 5.975357 5.743300 1.776423 0.000000 4.518139 6.137665 9.335796 2.251609 6.475364 3.410832 7.242039 7.305999 5.028203 8.699092 8.748286 4.361440 2.841330 2.742926 2.155797 1.097885 4.426729 6.248975 7.325654 6.953887 7.049147 7.404941 4.981588 4.794745 8.852345 9.381013 9.461548 8.896699 4.875670 4.893756 1.802665 1.801952 0.000000 4.740834 2.477468 12.560454 7.172360 9.979624 2.857342 10.167148 11.321599 8.950536 11.372536 12.397132 7.512640 6.549119 5.102362 4.185159 4.863329 2.974423 1.098332 10.491362 9.295409 11.364425 11.685199 9.130482 9.231364 11.204229 11.732332 13.392199 12.265821 7.301784 7.583695 4.601207 4.929427 5.917392 0.000000 4.732199 2.477190 12.587669 7.151670 9.932284 2.850756 10.326430 11.217231 8.943512 11.463474 12.255474 7.501911 6.534934 5.091139 4.175215 4.854680 2.968991 1.098338 10.797299 9.516402 11.115837 11.709523 9.309567 9.064045 11.163916 11.954194 13.231309 11.992699 7.502845 7.356034 4.930408 4.586638 5.906589 1.801434 0.000000 5.422597 2.420017 13.307695 8.430745 10.832655 4.057865 11.008946 12.210117 9.958960 12.064220 13.149531 8.452853 7.668833 6.193742 5.459887 6.300955 3.751833 1.100625 11.472158 10.085174 12.240080 12.702159 10.291484 10.241593 11.743788 12.417209 14.178408 12.881223 8.237508 8.308379 6.223958 6.215086 7.348198 1.815247 1.815218 0.000000 0.7756281 0.1171169 0.1038123 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= 216 216 216 216 217 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 9401 LenP2D= 28879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.32D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1522.60159085666 -1521.83248199038 0.769108866283 -1522.55625871695 -0.723776726571 -1522.89749302133 -0.341234304387 -1522.91231767166 -0.014824650326 -1522.98037394708 -0.068056275424 -1522.98168686654 -0.001312919457 -1522.98192637592 -0.000239509385 -1522.98195626335 -0.000029887423 -1522.98196032718 -0.000004063834 -1522.98217544393 -0.000215116744 -1522.98217210990 0.000003334024 -1522.98217616350 -0.000004053596 -1522.98217617802 -0.000000014521 -1522.98217622242 -0.000000044399 -1522.98217622876 -0.000000006342 -1522.98217622907 -0.000000000311 -1522.98217622908 -0.000000000014 -1522.98217622909 -0.000000000001 -1522.98217623 19 1.518315049286e+03 -6.651910239321e+03 2.078137550130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22180146e+00 -3.39855326e-01 6.18396906e-02 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 16 16 8 8 7 7 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 0.023296406 -0.049105119 0.018737855 0.007798674 -0.040929883 0.015141333 0.017860658 -0.002639874 -0.007081014 0.012005926 0.072868812 -0.024005611 0.005471471 0.012553153 -0.011498762 -0.002608492 0.018909659 -0.007051578 -0.007748641 -0.006230170 0.009060538 -0.004420760 -0.003085702 0.010049745 -0.000976207 -0.003786983 0.011317988 0.001072874 -0.005086135 -0.009138507 0.006198365 0.009113833 0.000350494 0.010598040 -0.002352723 0.002615261 -0.008723011 -0.063636627 0.019347449 0.001047473 0.021217065 -0.007053911 -0.023195713 -0.006515214 0.001431049 0.005423809 0.021912959 -0.007497700 -0.000055878 0.022060920 -0.007986657 -0.026493042 0.019861907 -0.008288048 0.002139015 0.003870733 -0.001296463 0.002277852 0.000241416 0.000691842 0.000439985 -0.002256542 -0.001538242 0.001125705 -0.000383523 -0.004040893 0.002585423 -0.000673001 -0.001698111 0.001421418 -0.006252745 -0.001209852 -0.005961558 -0.002630969 0.001217008 -0.006610279 -0.003400926 -0.001032760 -0.003520683 0.004523655 0.004969045 -0.004087627 0.002131054 0.004763371 -0.002140357 0.000677503 -0.000364146 0.000302364 0.002077425 -0.003058516 -0.002539843 -0.002358006 -0.001440290 -0.002633488 -0.001147291 0.002286666 -0.004843831 -0.005038532 0.001481573 0.001826124 -0.000840199 -0.001478201 0.001680686 0.000344604 0.001777834 0.001987141 -0.004014534 0.001520210 0.072868812 0.014117844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1523.00248822547 -1523.00255518969 -0.000066964225 -1523.00255256232 0.000002627374 -1523.00271716825 -0.000164605929 -1523.00271697008 0.000000198172 -1523.00271732212 -0.000000352043 -1523.00271755955 -0.000000237429 -1523.00271762690 -0.000000067357 -1523.00271762984 -0.000000002931 -1523.00271762999 -0.000000000153 -1523.00271763005 -0.000000000059 -1523.00271763 11 1.517428777144e+03 -6.607835533033e+03 2.056641869338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 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 -88.138202 -88.126007 -18.757845 -18.755640 -14.023102 -13.994049 -10.004264 -10.002192 -9.970935 -9.952254 -9.939451 -9.937437 -9.936250 -9.921411 -9.921133 -9.919742 -9.911215 -9.895090 -7.739406 -7.727046 -5.761356 -5.757031 -5.750573 -5.750520 -5.744630 -5.736559 -0.952357 -0.929257 -0.910745 -0.839546 -0.764585 -0.754209 -0.710037 -0.706361 -0.696360 -0.649183 -0.634323 -0.613837 -0.584667 -0.576817 -0.546956 -0.506676 -0.500263 -0.475352 -0.455362 -0.433194 -0.428071 -0.418313 -0.415272 -0.412873 -0.408365 -0.404001 -0.399696 -0.394171 -0.381652 -0.374863 -0.365193 -0.355486 -0.351517 -0.350865 -0.345427 -0.334705 -0.331937 -0.323365 -0.317687 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0.921883 0.930902 0.957999 0.972622 0.978189 1.003498 1.019775 1.035202 1.042146 1.048745 1.064133 1.067792 1.069703 1.087508 1.107790 1.119070 1.131465 1.134283 1.153471 1.171198 1.183845 1.202332 1.230788 1.254568 1.259736 1.288502 1.425493 1.430824 1.488163 1.563394 1.662023 1.710225 5.075122 5.088242 5.091622 5.127860 5.154181 5.250743 7.387012 7.497037 22.353806 22.421295 22.479415 22.524595 22.553741 22.554907 22.583124 22.613371 22.632340 22.652299 22.672340 22.710827 31.513106 31.543785 41.525688 41.539231 191.638569 191.770223 121.095812 121.096051 29.117090 29.118334 22.045407 22.049408 15.954632 15.956301 15.956076 15.952813 15.956299 15.958497 15.958414 15.957895 15.957379 15.957449 15.954882 15.954890 18.392580 18.392739 17.454484 17.459981 17.471151 17.452470 17.461543 17.473016 2.594518 2.391158 1.866573 1.820475 1.894406 2.101294 1.773535 1.576747 1.503292 1.635336 1.625010 1.827125 1.539623 1.715785 1.711609 1.691348 1.342117 1.760601 1.212263 1.083506 1.433691 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2.360572 2.249254 2.535394 2.543119 2.574914 2.574837 2.599229 2.640648 2.710172 2.602193 2.736522 2.728261 2.962783 3.022478 2.893780 3.032607 2.894030 2.979490 2.762436 2.779092 3.037065 3.076202 2.818707 2.669592 2.676582 2.535432 2.597571 2.646301 2.702974 2.760345 2.865138 2.669537 2.940785 2.678881 2.696141 2.824232 2.692416 2.722474 2.798792 2.894602 2.734711 2.622695 3.509497 3.826828 3.100058 3.602889 5.147245 5.169825 13.838657 13.882001 13.836255 13.887598 13.890057 13.865752 29.763716 29.833907 57.413727 57.400644 57.402778 57.392748 57.414452 57.413811 57.391860 57.388251 57.390715 57.389824 57.381731 57.389459 80.069898 80.072028 105.847483 105.844925 495.227623 495.378281 1.517428777144D+03 PT2332.800S Fri Nov 3 11:51:52 2017 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 33 34 35 36 S S O O N N 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 0.353876 0.358234 -0.235525 -0.194703 -0.105966 0.027936 -0.335680 -0.355096 -0.358106 -0.328697 -0.322748 -0.549494 0.223565 -0.481530 0.329448 -0.794187 -0.572377 -0.856119 0.200607 0.199309 0.212321 0.197285 0.210621 0.229867 0.195760 0.212959 0.212642 0.195146 0.250452 0.271354 0.242828 0.243262 0.292249 0.286970 0.287003 0.256533 0.00000 -13.99405 -10.00426 -10.00219 -9.97093 -9.95225 -9.93945 -9.93744 -9.93625 -9.92141 -9.92113 -9.91974 -9.91121 -9.89509 -7.73941 -7.72705 -5.76136 -5.75703 -5.75057 -5.75052 -5.74463 -5.73656 -0.95236 -0.92926 -0.91075 -0.83955 -0.76458 -0.75421 -0.71004 -0.70636 -0.69636 -0.64918 -0.63432 -0.61384 -0.58467 -0.57682 -0.54696 -0.50668 -0.50026 -0.47535 -0.45536 -0.43319 -0.42807 -0.41831 -0.41527 -0.41287 -0.40837 -0.40400 -0.39970 -0.39417 -0.38165 -0.37486 -0.36519 -0.35549 -0.35152 -0.35087 -0.34543 -0.33470 -0.33194 -0.32336 -0.31769 -0.31368 -0.31126 -0.29548 -0.26866 -0.25850 -0.25410 -0.24639 -0.21033 -0.20893 -0.20033 -0.16957 -0.10731 -0.04222 -0.03980 -0.02619 -0.00351 0.02255 0.05378 0.06975 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74109 1.22726 0.97903 1.00604 1.09256 0.87432 1.79244 1.79578 1.80619 0.21099 0.21074 0.20958 0.63136 0.67192 0.79864 0.37080 0.47099 0.82639 0.74107 1.22730 0.97834 1.00702 1.09263 0.83526 1.78888 1.79669 1.80927 0.21193 0.21104 0.20931 0.58328 0.67896 0.83644 0.27615 0.54556 0.88048 1.13243 0.85935 0.95014 0.90134 1.10159 1.06396 1.23507 0.34659 0.25621 0.39919 1.13254 0.85915 0.97530 0.87437 1.33671 1.04581 0.98185 0.44745 0.22202 0.35651 1.15942 0.83086 0.83131 0.76121 0.91622 0.93623 1.14988 0.08569 0.09630 0.32589 1.15974 0.83033 0.88304 0.74918 1.11181 0.92572 0.89738 0.25489 -0.12065 0.26521 1.17432 0.81420 0.73334 0.61226 0.91484 0.84922 0.87367 0.11416 0.09438 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0.51583 0.26984 0.51586 0.27004 0.51213 0.29525 0.50884 0.24310 0.50291 0.23180 0.50490 0.25483 0.50485 0.25433 0.50195 0.20480 0.50458 0.20788 0.50452 0.20769 0.50535 0.24653 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 33 34 35 36 S S O O N N 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 0.283875 0.290390 -0.245866 -0.231694 -0.093021 0.043354 -0.331207 -0.347691 -0.346640 -0.324700 -0.320367 -0.541081 0.197365 -0.421845 0.328223 -0.768715 -0.516500 -0.814024 0.191641 0.203814 0.213974 0.192588 0.199961 0.234186 0.191809 0.214327 0.214099 0.192621 0.248059 0.265286 0.240271 0.240812 0.293254 0.287544 0.287788 0.248115 0.00000 -1.43386799e+00 -3.73911722e-01 8.11422890e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6445 -0.9504 0.2062 3.7721 -115.4370 -124.6778 -122.6762 8.0892 2.5579 3.4303 5.4933 -3.7475 -1.7459 8.0892 2.5579 3.4303 -191.6033 99.5316 55.3084 39.9009 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0.000037113 -0.000026662 0.000009027 0.000005911 -0.000023011 0.000031652 0.000002100 -0.000001481 0.000004214 -0.000024868 0.000006705 0.000003676 -0.000002736 -0.000000660 0.000010320 0.000017267 0.000005380 -0.000012707 -0.000014189 0.000004628 0.000001227 0.000001500 -0.000001197 -0.000005870 -0.000003744 -0.000007797 0.000001329 0.000005948 0.000017390 -0.000001737 -0.000008370 0.000000949 -0.000019224 0.000028659 -0.000012096 0.000013082 -0.000002578 -0.000006867 -0.000020807 -0.000009019 0.000033271 0.000019861 0.000014107 0.000019751 0.000008629 0.000015821 0.000029443 0.000010242 -0.000010712 0.000002215 0.000015335 -0.000019658 -0.000005498 0.000020255 -0.000005124 -0.000011409 268.27059999999983 AuxInfo=1/0/N:16,18,12,9,7,8,10,11,15,13,14,17,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,15.1/rA:36SSOO1NN2CCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s3s8;s9;s4s12;s1s13;s6s14;s15;s1s2s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000198572 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.27059999999983 0 1 AuxInfo=1/0/N:16,18,12,9,7,8,10,11,15,13,14,17,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,15.1/rA:36SSOO1NN2CCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s3s8;s9;s4s12;s1s13;s6s14;s15;s1s2s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3976.inp" -scrdir="/scratch/" chk=000198572-Freq.chk nprocshared=4 mem=3GB #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 000198572 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 32 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000287 0.000062 0.121231 0.028778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.296401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.7621943573 232 528 232 76 76 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 36 36 36 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 0 0 0 0 268.27059999999983 AuxInfo=1/0/N:16,18,12,9,7,8,10,11,15,13,14,17,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,15.1/rA:36SSOO1NN2CCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s3s8;s9;s4s12;s1s13;s6s14;s15;s1s2s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.123344 0.000000 7.918939 10.922859 0.000000 4.068475 6.659572 7.103865 0.000000 5.420007 8.530494 2.912287 4.259872 0.000000 2.671623 2.778788 10.156885 4.402383 7.411328 0.000000 5.637188 8.656273 2.486135 5.111916 1.486785 7.830642 0.000000 6.828204 9.941587 2.481759 5.062338 1.488057 8.665369 2.435468 0.000000 4.670910 7.774794 4.311040 2.797275 1.483979 6.287466 2.478750 2.458663 0.000000 6.745604 9.663218 1.471800 6.550719 2.480190 9.114040 1.537864 2.865186 3.826160 0.000000 7.750551 10.809228 1.472752 6.509661 2.478919 9.826147 2.867697 1.536489 3.811263 2.403493 0.000000 3.132678 6.241151 5.307097 2.444155 2.504896 4.913218 3.115454 3.811066 1.538510 4.456488 4.957497 0.000000 2.882507 5.695495 6.730375 1.272986 3.862735 3.801850 4.552070 4.970239 2.554081 5.955806 6.273204 1.531852 0.000000 1.835651 4.277816 7.870630 2.397893 5.072686 2.372146 5.587326 6.303466 3.915379 6.924342 7.502052 2.575111 1.476011 0.000000 2.666198 4.003395 9.236044 3.029211 6.405498 1.402045 6.951529 7.562012 5.156609 8.316923 8.822328 3.931880 2.605562 1.405781 0.000000 4.145643 5.264452 9.950488 3.046199 7.075292 2.487744 7.752025 8.041692 5.683192 9.187046 9.425547 4.760532 3.246416 2.602914 1.503214 0.000000 1.824554 1.792214 9.713632 4.877111 7.126675 1.325035 7.398744 8.485120 6.207503 8.557276 9.494800 4.707966 3.968098 2.515931 2.271216 3.653759 0.000000 4.566562 1.885815 12.484024 7.356680 9.927501 2.967807 10.164096 11.279316 8.986851 11.284513 12.279920 7.502992 6.638057 5.162580 4.368865 5.206314 2.802222 0.000000 6.183528 9.178395 2.777869 5.224099 2.160238 8.184648 1.120139 2.743087 2.775201 2.180416 3.311676 3.594212 4.842027 5.946783 7.236668 7.905064 7.859408 10.599926 0.000000 4.794483 7.718824 3.427559 4.985688 2.129519 7.110463 1.105888 3.397342 2.717913 2.163841 3.854702 2.765395 4.199613 4.998712 6.370437 7.323443 6.563960 9.281695 1.800040 0.000000 6.970745 10.042169 3.431006 4.876579 2.121338 8.613585 3.391734 1.106533 2.668003 3.855969 2.171898 3.986463 4.936841 6.290164 7.463809 7.828042 8.532984 11.285492 3.755049 4.228878 0.000000 7.352876 10.474044 2.764972 5.185119 2.166308 9.041233 2.745311 1.119434 2.766812 3.302565 2.175207 4.253783 5.270142 6.671736 7.868733 8.217504 8.954948 11.742173 2.577238 3.765196 1.800061 0.000000 5.143174 8.178206 4.577623 2.821889 2.169220 6.538094 2.715906 2.860292 1.117797 4.167947 4.262536 2.185342 2.845104 4.222819 5.348353 5.714850 6.568853 9.297414 2.541891 3.003225 3.210604 2.716070 0.000000 5.125431 8.152815 4.823910 2.593747 2.108534 6.448295 3.406068 2.563373 1.104602 4.584818 4.004136 2.157561 2.711986 4.129657 5.230394 5.554451 6.519109 9.237775 3.705368 3.756883 2.295600 2.911105 1.777922 0.000000 6.507522 9.327490 2.122391 6.760540 2.756453 8.986874 2.176347 3.281927 4.122576 1.111673 2.679570 4.512294 6.042120 6.882972 8.288319 9.260879 8.331388 11.010925 3.099091 2.470932 4.078035 3.994524 4.705940 4.799117 0.000000 7.226444 10.022112 2.061366 7.290546 3.443599 9.637620 2.191787 3.846618 4.657450 1.102637 3.331525 5.176990 6.651525 7.532328 8.911453 9.826688 9.017609 11.681684 2.484429 2.546442 4.887905 4.086732 4.834945 5.514337 1.810268 0.000000 8.784155 11.857410 2.062557 7.229976 3.443705 10.769942 3.852150 2.191339 4.638891 3.331555 1.102549 5.906816 7.135333 8.427539 9.709280 10.208126 10.502153 13.289790 4.101570 4.889397 2.556334 2.481258 4.977227 4.679481 3.665784 4.112122 0.000000 7.566310 10.536718 2.122897 6.714275 2.749875 9.722559 3.276403 2.176708 4.102990 2.676695 1.111511 5.015511 6.358335 7.474191 8.803826 9.498711 9.312220 12.051401 3.995834 4.066475 2.483979 3.096329 4.787456 4.225850 2.470059 3.664949 1.810654 0.000000 2.913223 5.964685 5.312580 3.175357 2.849493 4.955216 2.895246 4.276922 2.201882 4.244942 5.269501 1.108856 2.157571 2.799914 4.156523 5.142164 4.572036 7.341660 3.301505 2.216946 4.691296 4.632236 2.530697 3.093131 4.356861 4.760771 6.274020 5.380566 0.000000 2.992190 6.041745 5.346748 3.149984 2.664301 5.019167 3.394072 3.963342 2.166595 4.464027 4.899471 1.109446 2.168034 2.852375 4.206876 5.176608 4.646514 7.412197 4.142767 3.010454 4.028610 4.654541 3.093790 2.546169 4.247220 5.263430 5.889765 4.709448 1.771288 0.000000 4.700027 5.449402 10.619638 3.785480 7.803403 2.769624 8.345900 8.789142 6.393399 9.820260 10.191368 5.484058 4.003462 3.310417 2.144949 1.105662 3.991914 5.161876 8.392171 7.874702 8.652925 8.870064 6.272356 6.361364 9.964041 10.376999 10.974692 10.334776 5.705722 6.010197 0.000000 4.702573 5.447670 10.670793 3.773145 7.764180 2.768845 8.555491 8.677652 6.405671 9.942170 10.041393 5.489917 4.003504 3.312468 2.144986 1.105551 3.992550 5.154695 8.785749 8.148283 8.350492 8.923538 6.548893 6.142842 9.936675 10.641060 10.801379 10.033334 5.975356 5.743300 1.776423 0.000000 4.518138 6.137665 9.335795 2.251609 6.475364 3.410832 7.242040 7.306000 5.028203 8.699092 8.748286 4.361440 2.841331 2.742926 2.155798 1.097885 4.426729 6.248976 7.325654 6.953888 7.049147 7.404941 4.981588 4.794744 8.852344 9.381014 9.461547 8.896699 4.875670 4.893756 1.802665 1.801951 0.000000 4.740835 2.477468 12.560454 7.172360 9.979624 2.857342 10.167149 11.321599 8.950536 11.372536 12.397131 7.512641 6.549119 5.102362 4.185159 4.863328 2.974423 1.098332 10.491362 9.295409 11.364425 11.685200 9.130481 9.231363 11.204229 11.732333 13.392199 12.265820 7.301784 7.583695 4.601207 4.929426 5.917391 0.000000 4.732199 2.477189 12.587668 7.151671 9.932284 2.850755 10.326430 11.217231 8.943512 11.463474 12.255474 7.501911 6.534934 5.091139 4.175215 4.854680 2.968990 1.098338 10.797299 9.516402 11.115836 11.709523 9.309566 9.064044 11.163916 11.954194 13.231308 11.992699 7.502845 7.356034 4.930408 4.586638 5.906589 1.801434 0.000000 5.422597 2.420017 13.307694 8.430745 10.832654 4.057864 11.008946 12.210117 9.958959 12.064219 13.149530 8.452853 7.668832 6.193742 5.459886 6.300954 3.751832 1.100624 11.472158 10.085174 12.240079 12.702159 10.291483 10.241592 11.743787 12.417210 14.178407 12.881222 8.237507 8.308379 6.223958 6.215086 7.348198 1.815246 1.815218 0.000000 C12H18N2O2S2 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 0 0 0 0 268.27059999999983 AuxInfo=1/0/N:16,18,12,9,7,8,10,11,15,13,14,17,6,5,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,15.1/rA:36SSOO1NN2CCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s3s8;s9;s4s12;s1s13;s6s14;s15;s1s2s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7756282 0.1171169 0.1038123 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= 11628 NPrTT= 57046 LenC2= 9401 LenP2D= 28879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.32D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 214 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1522.61638441242 -1521.68896191542 0.927422497003 -1522.54458230946 -0.855620394049 -1522.89883720098 -0.354254891512 -1522.92691270156 -0.028075500585 -1522.99975674397 -0.072844042406 -1523.00187132056 -0.002114576595 -1523.00226712727 -0.000395806707 -1523.00236956367 -0.000102436405 -1523.00237795988 -0.000008396211 -1523.00267082887 -0.000292868990 -1523.00266033472 0.000010494150 -1523.00267188706 -0.000011552338 -1523.00267224588 -0.000000358821 -1523.00267231224 -0.000000066352 -1523.00267232736 -0.000000015123 -1523.00267232823 -0.000000000868 -1523.00267232828 -0.000000000057 -1523.00267232831 -0.000000000029 -1523.00267233 19 1.517428926991e+03 -6.607835718664e+03 2.056641924987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605218. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.35D+02 2.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.51D+02 5.03D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.47D+00 1.94D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 9.72D-04 2.86D-03. 70 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.44D-07 6.67D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.84D-11 4.69D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.39D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.00D-14 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.431 -22.301 193.670 1.736 0.691 110.899 481.234 -56.731 403.626 -1.702 7.955 184.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2173.900S Fri Nov 3 12:01:03 2017 -88.13821 -88.12600 -18.75784 -18.75564 -14.02310 -13.99405 -10.00426 -10.00219 -9.97094 -9.95226 -9.93945 -9.93743 -9.93625 -9.92141 -9.92113 -9.91974 -9.91122 -9.89509 -7.73941 -7.72704 -5.76136 -5.75704 -5.75058 -5.75052 -5.74462 -5.73655 -0.95236 -0.92926 -0.91075 -0.83955 -0.76458 -0.75421 -0.71004 -0.70636 -0.69636 -0.64918 -0.63432 -0.61384 -0.58467 -0.57682 -0.54696 -0.50668 -0.50026 -0.47535 -0.45536 -0.43319 -0.42807 -0.41832 -0.41527 -0.41287 -0.40836 -0.40400 -0.39970 -0.39417 -0.38165 -0.37486 -0.36519 -0.35549 -0.35152 -0.35086 -0.34543 -0.33471 -0.33194 -0.32337 -0.31768 -0.31368 -0.31126 -0.29548 -0.26867 -0.25850 -0.25410 -0.24638 -0.21033 -0.20893 -0.20033 -0.16957 -0.10731 -0.04222 -0.03980 -0.02618 -0.00350 0.02256 0.05379 0.06976 0.08064 0.09508 0.09566 0.10384 0.10763 0.11286 0.12381 0.12850 0.13198 0.14319 0.14717 0.14786 0.15032 0.15541 0.15735 0.16713 0.17019 0.17516 0.17914 0.18321 0.19104 0.19882 0.19928 0.20495 0.21099 0.22070 0.23111 0.23204 0.23556 0.24264 0.24610 0.24923 0.25598 0.25993 0.27841 0.27986 0.29033 0.29354 0.30314 0.31430 0.31804 0.32195 0.33165 0.33816 0.34938 0.35386 0.36931 0.37552 0.38011 0.38285 0.38514 0.40091 0.41285 0.42454 0.42719 0.43286 0.43785 0.44171 0.45966 0.46389 0.47170 0.48330 0.49616 0.51678 0.52403 0.53422 0.54363 0.55667 0.56116 0.58319 0.59287 0.60526 0.60809 0.64498 0.66832 0.70694 0.73678 0.74580 0.75122 0.76392 0.78751 0.80794 0.81214 0.83925 0.85134 0.87015 0.88652 0.89385 0.90299 0.91620 0.92188 0.93090 0.95801 0.97262 0.97818 1.00350 1.01978 1.03522 1.04216 1.04874 1.06413 1.06779 1.06971 1.08749 1.10778 1.11907 1.13143 1.13428 1.15347 1.17119 1.18384 1.20234 1.23079 1.25455 1.25974 1.28850 1.42551 1.43082 1.48817 1.56337 1.66201 1.71021 5.07512 5.08825 5.09162 5.12787 5.15418 5.25073 7.38701 7.49703 22.35380 22.42130 22.47942 22.52460 22.55374 22.55491 22.58312 22.61337 22.63233 22.65230 22.67234 22.71082 31.51311 31.54379 41.52569 41.53924 191.63857 191.77022 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 33 34 35 36 S S O O N N 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 0.283908 0.290377 -0.245884 -0.231739 -0.092927 0.043359 -0.331404 -0.347602 -0.346706 -0.324543 -0.320423 -0.541079 0.197467 -0.421985 0.328202 -0.768679 -0.516422 -0.814038 0.191619 0.203867 0.213969 0.192559 0.199988 0.234217 0.191768 0.214296 0.214120 0.192617 0.248051 0.265291 0.240271 0.240815 0.293235 0.287542 0.287782 0.248114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O N N C C C C C C C C C C C C 0.283908 0.290377 -0.245884 -0.231739 -0.092927 0.043359 0.064082 0.058927 0.087498 0.081521 0.086314 -0.027737 0.197467 -0.421985 0.328202 0.005642 -0.516422 0.009399 0.00000 1.45301404e+00 -2.96139542e-01 -5.97160411e-02 2.82430654e+02 -2.23014401e+01 1.93670204e+02 1.73625304e+00 6.91381682e-01 1.10899051e+02 -5.7795 -0.0003 0.0015 0.0023 2.2068 4.5381 17.9848 30.5580 37.9522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0002 29.7064 37.8385 40.5169 53.8823 65.8619 75.5828 92.5714 112.0835 113.2895 150.2533 172.6923 186.3072 201.9506 239.3596 277.7302 279.7845 284.5352 315.7185 330.1105 376.2258 399.2620 434.5492 456.3682 471.0179 490.4874 500.8873 528.8721 568.5480 595.6711 637.6156 650.4456 650.7588 716.2945 784.4639 796.4792 812.3131 842.2409 889.6254 899.4002 946.5470 966.0488 982.1016 1001.1950 1005.3242 1018.3369 1028.6502 1030.5291 1044.3480 1054.6245 1071.6687 1092.7990 1104.7761 1131.4577 1141.2486 1190.8489 1194.6111 1211.0133 1247.9821 1268.7272 1290.9086 1292.4032 1296.9158 1312.2096 1332.3447 1342.5533 1345.5595 1363.1675 1372.0466 1387.4694 1393.0592 1411.4080 1431.2168 1433.1217 1436.5724 1444.2542 1449.1224 1452.0101 1452.5201 1459.2586 1471.6223 1476.8016 1512.9670 1561.5584 2858.6691 2868.2617 2887.3068 2953.4973 2957.3617 2971.0424 2989.5636 3019.1833 3026.4686 3028.9610 3032.2100 3051.1150 3066.2394 3080.0208 3083.3494 3140.7943 3156.9367 3163.7849 4.0602 3.0586 1.9251 2.2110 3.6173 3.5564 3.7276 2.2374 1.6465 2.4861 3.4288 5.2340 4.6089 3.1235 1.8266 6.2831 6.5956 4.3531 2.3773 6.0834 4.2196 2.2147 6.8710 4.4657 3.2515 5.4484 4.8026 6.0302 3.7826 2.0355 8.7619 7.5831 4.0158 4.3261 2.8752 1.7712 3.7223 1.5995 7.1539 2.5333 4.5378 3.6222 1.1745 2.8874 1.3814 2.1780 2.2355 1.9277 1.5555 1.9818 3.1045 3.4978 2.0863 2.2873 2.7094 1.1308 1.4979 1.9120 1.4210 1.2748 1.7906 1.3683 1.5663 2.6530 1.2936 1.1917 1.2924 1.4494 1.2667 1.3591 1.4593 4.2047 1.1159 1.0526 1.3787 1.0817 1.0831 1.0882 1.0962 1.0913 1.0954 1.0471 3.0550 8.0872 1.0704 1.0695 1.0702 1.0665 1.0666 1.0596 1.0386 1.0959 1.0894 1.0277 1.0894 1.0911 1.0966 1.0961 1.0978 1.0986 1.1048 1.1062 0.0007 0.0016 0.0016 0.0021 0.0062 0.0091 0.0125 0.0113 0.0122 0.0188 0.0456 0.0920 0.0943 0.0751 0.0617 0.2855 0.3042 0.2076 0.1396 0.3906 0.3519 0.2080 0.7644 0.5480 0.4250 0.7723 0.7099 0.9938 0.7204 0.4255 2.0988 1.8903 1.0020 1.3078 1.0425 0.6620 1.4471 0.6685 3.3358 1.2074 2.3954 1.9917 0.6675 1.7053 0.8226 1.3307 1.3936 1.2061 0.9996 1.2987 2.1007 2.4611 1.5003 1.7252 2.0791 0.9448 1.2595 1.6521 1.3039 1.2090 1.7581 1.3466 1.5522 2.6915 1.3529 1.2655 1.3787 1.5869 1.4049 1.5415 1.6685 4.9350 1.3467 1.2737 1.6763 1.3293 1.3401 1.3518 1.3627 1.3692 1.3977 1.3455 4.1202 11.6189 5.1539 5.1841 5.2563 5.4813 5.4959 5.5105 5.4690 5.8859 5.8793 5.5552 5.9015 5.9844 6.0746 6.1263 6.1495 6.3853 6.4876 6.5236 0.1577 0.2352 0.1021 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