Gaussian 09 GINC-KIMIK2063 CBGUSER 000253344 EM64L-G09RevD.01 15-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 292.2919999999998 0 1 AuxInfo=1/0/N:17,18,20,19,16,15,7,8,10,11,9,14,13,12,6,5,3,4,1,2/E:(1,2)(7,8)(9,10)(17,18)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.2/rA:40SSOONN2CCCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s5;s3s7;s4s8;s1s2s6;s2;s6s13;s13;s14;s3;s4;s15;s16s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29580.inp" -scrdir="/scratch/" chk=000253344.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 000253344 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 32 32 16 16 14 14 12 12 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 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 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 9 12 12 13 10 17 11 18 7 8 9 12 14 10 21 22 11 23 24 25 26 27 28 29 30 14 15 16 19 31 20 32 33 34 35 36 37 38 20 39 40 1.8576 1.7286 1.7966 1.7473 1.4517 1.4378 1.4502 1.4378 1.4937 1.4933 1.4627 1.3059 1.4231 1.5369 1.1156 1.1108 1.5384 1.1123 1.1121 1.1099 1.113 1.1032 1.1037 1.1025 1.1026 1.4229 1.3904 1.4032 1.3965 1.0886 1.3934 1.0888 1.0968 1.0942 1.094 1.0972 1.0939 1.094 1.4076 1.0893 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 9 12 10 11 7 7 8 12 5 5 5 10 10 21 5 5 5 11 11 23 1 1 1 5 5 25 3 3 3 7 7 27 4 4 4 8 8 29 1 1 2 2 2 14 6 6 13 13 13 19 14 14 20 3 3 3 33 33 34 4 4 4 36 36 37 15 15 20 16 16 19 1 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 13 17 18 8 9 9 14 10 21 22 21 22 22 11 23 24 23 24 24 5 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 2 6 6 14 15 15 13 16 16 19 31 31 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 19 40 40 104.6236 89.744 113.2043 113.3575 112.6995 113.7692 113.9763 111.7019 109.0443 109.4843 113.5701 108.3343 110.1578 106.1008 107.2853 111.4654 113.5825 108.9176 109.7368 105.7961 103.3901 105.9808 109.7832 114.7177 114.8478 107.6445 102.2806 109.65 109.2225 112.9224 112.3297 110.115 102.4705 109.498 109.8697 112.7268 112.2277 109.798 118.7809 126.7567 114.4586 109.4564 129.0883 121.4552 114.6386 125.2222 120.1391 117.8984 121.2144 120.8872 118.0957 120.1164 121.7877 102.6556 110.6491 110.6168 110.7511 110.7471 111.133 102.6022 110.6698 110.6711 110.678 110.6824 111.2357 121.08 119.6385 119.2815 121.3316 119.5324 119.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 12 12 12 9 9 13 13 12 12 17 17 17 10 10 10 18 18 18 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 12 12 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 15 15 2 2 14 14 6 6 13 13 13 13 31 31 14 14 32 32 15 15 39 39 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 9 9 9 12 12 12 12 13 13 10 10 10 17 17 17 11 11 11 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 5 25 26 2 6 1 6 14 15 7 27 28 33 34 35 8 29 30 36 37 38 10 21 22 10 21 22 11 23 24 11 23 24 1 25 26 1 25 26 1 2 13 16 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 6 16 6 16 19 31 19 31 20 32 20 32 20 39 20 39 19 40 19 40 16 40 16 40 123.9868 -114.9966 0.9848 174.7042 -6.0502 179.3605 0.0245 0.1011 -179.9715 175.6512 55.5862 -65.1599 -179.8751 -61.6666 61.9358 -178.3405 61.7885 -58.8765 -179.9566 -61.8527 61.9339 -154.6708 -36.3035 82.0759 73.6064 -168.0263 -49.6468 90.4581 -150.3845 -30.991 -137.9222 -18.7647 100.6287 -115.2754 129.8184 4.3054 113.6266 -1.2797 -126.7927 -179.4173 -0.1437 0.2282 -179.8531 164.8193 -77.4247 47.8398 45.7332 163.4892 -71.2463 -69.9167 47.8393 173.1038 -177.5135 -59.9168 64.6847 61.704 179.3008 -56.0978 -53.6795 63.9172 -171.4814 -0.2048 179.8719 179.8612 -0.062 -179.8883 0.0601 0.0314 179.9799 -179.8714 0.2331 0.0433 -179.8522 0.0157 179.9561 -179.9329 0.0074 0.0031 -179.9476 179.8968 -0.0539 -0.0336 179.9173 -179.9741 -0.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 240 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 40 40 40 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= 14196 NPrTT= 69856 LenC2= 11672 LenP2D= 35156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00169 0.00294 0.00441 0.00720 0.00839 0.00946 0.01005 0.01147 0.01191 0.01200 0.01467 0.01601 0.01786 0.01844 0.02046 0.02069 0.02079 0.02087 0.02123 0.02151 0.02179 0.02762 0.03386 0.03775 0.04181 0.05331 0.05427 0.05488 0.05554 0.05699 0.05791 0.06649 0.08620 0.09656 0.09787 0.09975 0.10015 0.10512 0.10514 0.10801 0.11090 0.12491 0.12774 0.13119 0.13367 0.13481 0.14127 0.15978 0.15995 0.16000 0.16000 0.16000 0.16005 0.16005 0.16008 0.16112 0.16570 0.20204 0.21872 0.22007 0.22052 0.22551 0.22671 0.22945 0.24456 0.24563 0.24743 0.25020 0.25126 0.25289 0.26067 0.26862 0.27296 0.28043 0.28775 0.29406 0.31469 0.32072 0.32321 0.32387 0.32407 0.32434 0.32649 0.33114 0.33308 0.33383 0.33441 0.33476 0.34003 0.34064 0.34338 0.34359 0.34361 0.34556 0.34798 0.34903 0.34951 0.35006 0.35857 0.36870 0.37970 0.38156 0.38725 0.39907 0.41449 0.41952 0.42209 0.43960 0.45167 0.45680 0.46386 0.50055 0.65603 RFO step: Lambda=-7.61772301D-08. 1 2 3 0.00199736 0.00000217 0.00000000 0.00000163 0.00000021 0.00000021 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 R38 R39 R40 R41 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 A68 A69 A70 A71 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 D85 4.08342 3.36416 3.53525 3.43234 2.77051 2.76302 2.76510 2.76329 2.79648 2.78992 2.61497 2.49623 2.66394 2.91709 2.08746 2.08856 2.91925 2.08880 2.08854 2.07332 2.07692 2.09445 2.10065 2.10231 2.10078 2.71169 2.65970 2.67425 2.67346 2.06804 2.66427 2.06781 2.08143 2.09817 2.09953 2.08091 2.09920 2.09855 2.68377 2.06979 2.06993 1.72301 1.51754 1.96061 1.96303 2.07310 2.09315 2.09462 1.96826 2.01440 1.88978 1.90461 1.89150 1.88244 1.87670 2.00487 1.89815 1.90498 1.88042 1.89677 1.87442 2.02849 1.68457 1.69100 1.99970 2.00243 2.01175 1.82749 1.93123 1.92782 1.93035 1.94968 1.89709 1.83516 1.92540 1.93601 1.94061 1.93539 1.89152 2.06781 2.21462 2.00075 1.92457 2.23671 2.12190 2.01364 2.18416 2.08537 2.06236 2.11846 2.10237 2.07828 2.08225 2.12265 1.85519 1.94217 1.94713 1.91167 1.90880 1.89828 1.85491 1.94501 1.94431 1.90947 1.91032 1.89916 2.10859 2.08334 2.09126 2.10987 2.08701 2.08631 1.96003 -2.20212 -0.16847 3.02164 -0.11583 -3.14128 -0.00332 0.00497 -3.13664 2.97694 0.89671 -1.20484 -3.12055 -1.04039 1.08320 -3.13844 1.05090 -1.04521 3.13250 -1.07178 1.05296 -1.66767 0.45525 2.49304 1.24860 -2.91167 -0.87387 1.33600 -2.83878 -0.79882 -1.58008 0.52833 2.56829 -1.51949 2.81991 0.43468 1.39399 -0.54980 -2.93503 3.13817 0.00056 0.00361 3.13983 3.03396 -1.16841 0.94715 0.91196 2.99278 -1.17484 -1.11488 0.96594 3.08150 3.06409 -1.13536 0.97045 0.94598 3.02972 -1.14766 -1.07985 1.00389 3.10970 -0.00606 3.14058 3.13554 -0.00100 -3.14015 -0.00051 0.00142 3.14107 -3.13582 0.00602 0.00020 -3.14115 -0.00108 3.13948 -3.14074 -0.00019 0.00013 -3.14081 3.14147 0.00053 0.00032 3.14126 -3.14023 0.00071 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00007 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00002 0.00052 0.00055 0.00052 -0.00029 -0.00029 -0.00030 0.00062 0.00055 0.00064 -0.00037 -0.00037 -0.00040 0.00142 0.00143 0.00152 0.00151 0.00152 0.00160 0.00064 0.00056 0.00053 0.00058 0.00050 0.00047 0.00045 0.00033 0.00055 0.00055 0.00043 0.00064 0.00027 0.00001 0.00007 -0.00002 0.00028 0.00028 0.00032 0.00023 0.00024 0.00028 0.00020 0.00021 0.00025 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00007 0.00006 0.00006 -0.00011 -0.00003 -0.00005 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00006 0.00002 -0.00002 -0.00007 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00031 0.00000 0.00024 -0.00011 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00006 -0.00005 -0.00003 -0.00010 0.00001 0.00001 -0.00014 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00016 -0.00010 0.00013 -0.00009 0.00002 0.00002 -0.00024 0.00003 0.00007 0.00017 -0.00003 0.00003 -0.00012 0.00002 -0.00009 0.00012 0.00004 0.00004 0.00022 -0.00011 -0.00012 -0.00010 0.00004 0.00007 0.00012 -0.00002 -0.00007 -0.00012 0.00004 0.00004 0.00013 -0.00004 -0.00004 -0.00005 0.00007 -0.00007 0.00008 -0.00003 -0.00005 0.00005 0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00006 -0.00001 0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00086 -0.00096 -0.00093 0.00216 0.00128 -0.00042 0.00035 -0.00020 -0.00013 0.00159 0.00167 0.00167 -0.00032 -0.00031 -0.00034 0.00121 0.00121 0.00135 -0.00025 -0.00024 -0.00030 0.00056 0.00063 0.00072 0.00084 0.00091 0.00099 0.00070 0.00079 0.00080 0.00044 0.00053 0.00054 0.00025 0.00032 0.00028 0.00054 0.00061 0.00057 0.00046 -0.00039 0.00022 0.00017 0.00108 0.00107 0.00107 0.00109 0.00108 0.00107 0.00098 0.00097 0.00097 0.00078 0.00079 0.00071 0.00075 0.00075 0.00067 0.00062 0.00062 0.00055 0.00005 0.00010 -0.00002 0.00003 -0.00008 -0.00007 0.00000 0.00001 0.00002 -0.00002 -0.00004 -0.00008 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00005 0.00003 0.00002 0.00004 -0.00002 0.00000 4.08310 3.36416 3.53548 3.43223 2.77052 2.76301 2.76514 2.76327 2.79646 2.78991 2.61503 2.49618 2.66391 2.91699 2.08747 2.08856 2.91911 2.08880 2.08855 2.07335 2.07693 2.09444 2.10068 2.10234 2.10078 2.71167 2.65969 2.67423 2.67343 2.06804 2.66424 2.06781 2.08142 2.09816 2.09954 2.08089 2.09921 2.09855 2.68375 2.06979 2.06992 1.72302 1.51750 1.96045 1.96292 2.07322 2.09306 2.09464 1.96828 2.01416 1.88981 1.90467 1.89167 1.88241 1.87673 2.00475 1.89817 1.90490 1.88054 1.89681 1.87445 2.02870 1.68446 1.69088 1.99959 2.00247 2.01183 1.82762 1.93121 1.92775 1.93023 1.94972 1.89713 1.83530 1.92536 1.93597 1.94056 1.93546 1.89145 2.06789 2.21459 2.00070 1.92463 2.23672 2.12184 2.01365 2.18412 2.08540 2.06239 2.11842 2.10237 2.07829 2.08223 2.12266 1.85523 1.94216 1.94707 1.91165 1.90882 1.89829 1.85493 1.94504 1.94427 1.90946 1.91037 1.89913 2.10860 2.08331 2.09128 2.10984 2.08701 2.08634 1.95917 -2.20308 -0.16940 3.02379 -0.11455 3.14148 -0.00297 0.00477 -3.13676 2.97852 0.89837 -1.20317 -3.12087 -1.04070 1.08286 -3.13723 1.05211 -1.04385 3.13225 -1.07202 1.05266 -1.66711 0.45588 2.49376 1.24943 -2.91076 -0.87288 1.33670 -2.83799 -0.79802 -1.57964 0.52886 2.56882 -1.51924 2.82023 0.43496 1.39453 -0.54919 -2.93446 3.13863 0.00018 0.00383 3.14000 3.03504 -1.16734 0.94822 0.91305 2.99386 -1.17377 -1.11390 0.96691 3.08247 3.06488 -1.13457 0.97116 0.94673 3.03046 -1.14698 -1.07923 1.00451 3.11024 -0.00601 3.14068 3.13552 -0.00097 -3.14023 -0.00058 0.00142 3.14108 -3.13580 0.00600 0.00016 -3.14123 -0.00110 3.13949 -3.14077 -0.00018 0.00014 -3.14082 3.14153 0.00056 0.00034 3.14130 -3.14025 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.008240 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618166e-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 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 9 12 12 13 10 17 11 18 7 8 9 12 14 10 21 22 11 23 24 25 26 27 28 29 30 14 15 16 19 31 20 32 33 34 35 36 37 38 20 39 40 2.1609 1.7802 1.8708 1.8163 1.4661 1.4621 1.4632 1.4623 1.4798 1.4764 1.3838 1.321 1.4097 1.5437 1.1046 1.1052 1.5448 1.1053 1.1052 1.0972 1.0991 1.1083 1.1116 1.1125 1.1117 1.435 1.4075 1.4152 1.4147 1.0944 1.4099 1.0942 1.1014 1.1103 1.111 1.1012 1.1109 1.1105 1.4202 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 9 12 10 11 7 7 8 12 5 5 5 10 10 21 5 5 5 11 11 23 1 1 1 5 5 25 3 3 3 7 7 27 4 4 4 8 8 29 1 1 2 2 2 14 6 6 13 13 13 19 14 14 20 3 3 3 33 33 34 4 4 4 36 36 37 15 15 20 16 16 19 1 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 13 17 18 8 9 9 14 10 21 22 21 22 22 11 23 24 23 24 24 5 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 2 6 6 14 15 15 13 16 16 19 31 31 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 19 40 40 98.7211 86.9484 112.3345 112.4731 118.7797 119.9286 120.0129 112.7727 115.4166 108.2765 109.1259 108.3751 107.8561 107.5268 114.8705 108.7559 109.1476 107.74 108.6769 107.3962 116.2236 96.5186 96.8873 114.5742 114.7307 115.2651 104.7077 110.6512 110.4558 110.6007 111.7085 108.695 105.1471 110.3173 110.925 111.189 110.8897 108.3762 118.4768 126.8882 114.6346 110.27 128.1541 121.5759 115.3732 125.143 119.4831 118.1643 121.3787 120.4568 119.0767 119.3042 121.6191 106.2945 111.2781 111.5623 109.5305 109.3661 108.7636 106.2784 111.4409 111.4008 109.4045 109.4533 108.8141 120.8134 119.3663 119.8203 120.8865 119.577 119.5365 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 12 12 12 9 9 13 13 12 12 17 17 17 10 10 10 18 18 18 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 12 12 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 15 15 2 2 14 14 6 6 13 13 13 13 31 31 14 14 32 32 15 15 39 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 9 9 9 12 12 12 12 13 13 10 10 10 17 17 17 11 11 11 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 5 25 26 2 6 1 6 14 15 7 27 28 33 34 35 8 29 30 36 37 38 10 21 22 10 21 22 11 23 24 11 23 24 1 25 26 1 25 26 1 2 13 16 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 6 16 6 16 19 31 19 31 20 32 20 32 20 39 20 39 19 40 19 40 16 40 16 112.3016 -126.1723 -9.6524 173.1272 -6.6365 180.018 -0.19 0.2848 -179.716 170.5659 51.3775 -69.0322 -178.7943 -59.6101 62.0627 -179.8194 60.2119 -59.886 179.4793 -61.4084 60.3302 -95.5507 26.0837 142.8409 71.5394 -166.8262 -50.0689 76.547 -162.6499 -45.769 -90.532 30.2711 147.152 -87.0602 161.5688 24.9055 79.8697 -31.5013 -168.1646 179.8037 0.0323 0.2069 179.8991 173.8328 -66.9448 54.2679 52.2514 171.4738 -67.3135 -63.8779 55.3445 176.5572 175.5596 -65.0513 55.6028 54.2008 173.5899 -65.756 -61.8707 57.5184 178.1724 -0.3473 179.9419 179.6534 -0.0574 -179.9176 -0.0292 0.0815 179.97 -179.6691 0.3451 0.0115 -179.9744 -0.0617 179.8787 -179.9512 -0.0109 0.0075 -179.9553 179.993 0.0303 0.0181 179.9809 -179.922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 292.2919999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74106 1.22731 0.97819 1.00657 1.08864 0.81847 1.79186 1.80161 1.80327 0.21125 0.21004 0.20994 0.62540 0.74577 0.76474 0.28611 0.62562 0.71144 0.74105 1.22733 0.97814 1.00632 1.08837 0.84679 1.79231 1.79958 1.80503 0.21106 0.20996 0.20933 0.63063 0.72393 0.79035 0.33247 0.52594 0.74660 1.13235 0.85942 0.94260 0.89812 1.15831 1.05363 1.21720 0.39989 0.24053 0.37505 1.13234 0.85943 0.94269 0.89594 1.07802 1.23156 1.12124 0.25660 0.37556 0.37477 1.15940 0.83090 0.82972 0.73650 0.91039 0.95163 1.14978 0.05179 0.11544 0.34185 1.15968 0.83036 0.87465 0.75192 1.01734 0.95428 0.97413 0.18632 -0.01077 0.26981 1.17437 0.81414 0.73636 0.64134 0.91777 0.78069 0.92233 0.15970 0.06001 0.19687 1.17436 0.81415 0.73671 0.64220 0.83843 0.89321 0.89078 0.09355 0.14994 0.13634 1.17435 0.81418 0.72686 0.81285 0.81268 0.95799 0.85732 0.09336 0.27171 0.15495 1.17442 0.81410 0.74868 0.61451 0.90389 0.77288 0.91467 0.12122 0.04921 0.16357 1.17445 0.81412 0.75305 0.58951 0.78455 0.89491 0.90200 0.07574 0.17022 0.11049 1.17441 0.81400 0.77415 0.66257 0.87911 0.88736 0.83579 0.13528 0.15062 0.25324 1.17430 0.81388 0.74487 0.63869 0.94457 0.84300 0.85581 0.06393 0.07289 0.21002 1.17438 0.81395 0.76955 0.30698 0.82735 0.91639 0.84854 0.06397 -0.15467 0.09220 1.17433 0.81410 0.75046 0.52816 0.90222 0.90219 0.83447 0.07055 0.09062 0.20299 1.17434 0.81408 0.75324 0.53196 0.92137 0.88932 0.82307 0.09244 0.13616 0.21759 1.17433 0.81432 0.75225 0.64645 0.89721 0.88507 0.87064 0.16160 0.15773 0.14123 1.17433 0.81432 0.75253 0.64438 0.88793 0.90831 0.85699 0.15904 0.16145 0.13727 1.17438 0.81416 0.75536 0.51670 0.92584 0.88168 0.81279 0.15962 0.04000 0.16276 1.17438 0.81415 0.75582 0.50650 0.90202 0.90627 0.81387 -0.00365 0.16483 0.17847 0.50894 0.25336 0.51370 0.26360 0.51189 0.26868 0.51174 0.26338 0.50861 0.20996 0.49952 0.18863 0.51699 0.25201 0.51550 0.27241 0.51921 0.27951 0.51701 0.27406 0.51673 0.23422 0.51497 0.22624 0.51637 0.25463 0.51887 0.27406 0.51956 0.27793 0.51602 0.25271 0.51941 0.27748 0.51933 0.27671 0.51797 0.24851 0.51794 0.24889 -0.4459 -0.5543 -0.7287 1.0183 -124.4231 -130.3711 -130.2208 10.8883 -1.9949 -2.7961 3.9153 -2.0328 -1.8825 10.8883 -1.9949 -2.7961 -10.7903 -29.7601 84.9521 12.3950 -1.2574 -27.7378 39.5426 -7.2892 19.7393 -13.3702 -8657.3205 -2843.6262 -803.5399 -829.5681 118.1229 -1028.9993 -114.2902 201.7133 -50.6298 -1911.8650 -1710.6581 -581.7874 -208.8142 -48.8201 -397.4125 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 0 0 0 0 292.2919999999998 AuxInfo=1/0/N:9,17,18,7,8,10,11,5,3,4;20,19,16,15,14,13,12,6,1,2/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:40S1SOONN2CCC3CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s4s8;s1s2s6;s2;s6s13;s13;s14;s3;s4;s15;s16s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137665 0.000000 5.082205 6.221744 0.000000 4.966449 7.912542 6.041205 0.000000 3.037547 5.742216 3.751519 3.748841 0.000000 2.781596 2.702746 4.522818 7.134543 3.954934 0.000000 3.822943 5.955350 2.383583 4.571740 1.479835 3.927096 0.000000 3.740131 6.729480 4.607133 2.389291 1.476362 5.295514 2.544256 0.000000 2.160851 4.820721 4.518597 4.546059 1.383784 3.099967 2.479541 2.477552 0.000000 3.665611 5.231452 1.466092 5.000187 2.556103 3.629274 1.543656 3.479634 3.216797 0.000000 3.760076 6.637269 4.750553 1.463228 2.546451 5.743679 3.295137 1.544798 3.372477 3.597379 0.000000 1.780237 1.870772 4.934897 6.557091 3.943404 1.320950 4.223256 5.049225 3.000845 3.790050 5.221439 0.000000 4.277202 1.816315 6.110964 9.008869 6.234783 2.404164 6.136015 7.471559 5.354902 5.437642 7.629080 2.537126 0.000000 4.004213 2.676569 5.225059 8.483471 5.318067 1.409697 5.104372 6.679547 4.500957 4.617533 7.072171 2.274585 1.434963 0.000000 5.665260 2.904903 7.115834 10.381101 7.597860 3.717644 7.397152 8.857266 6.739121 6.625093 8.993763 3.941868 1.407451 2.480951 0.000000 5.272805 4.029882 5.538312 9.480526 6.066866 2.507297 5.632681 7.509460 5.367639 5.250841 8.056855 3.622833 2.461838 1.415151 2.868622 0.000000 5.627670 6.103507 1.462128 6.997772 4.966948 4.864506 3.723974 5.813139 5.547624 2.432375 5.695337 5.210834 5.900854 5.254171 6.710803 5.539417 0.000000 5.641283 8.340632 6.725053 1.462270 4.960533 7.961705 5.644737 3.736792 5.681545 5.745710 2.432080 7.232472 9.590433 9.241099 10.915682 10.321855 7.456514 0.000000 6.604144 4.169039 7.328707 11.192656 8.118033 4.231734 7.749130 9.478470 7.324658 7.060313 9.768415 4.825593 2.421169 2.826704 1.414734 2.461783 6.918352 11.828232 0.000000 6.439291 4.607592 6.618908 10.787714 7.451040 3.763801 6.974532 8.881773 6.738372 6.461210 9.352804 4.698437 2.806614 2.435084 2.465114 1.409873 6.383207 11.559142 1.420187 0.000000 4.772406 7.006436 2.532952 4.388990 2.106043 5.022120 1.104637 2.602517 3.364755 2.162907 3.326419 5.303874 7.199055 6.161928 8.434505 6.607706 3.963810 5.468598 8.744014 7.926425 0.000000 4.243545 6.037626 2.624483 5.578022 2.117349 3.657048 1.105217 3.381566 2.708101 2.156533 4.332178 4.281474 5.915609 4.710079 7.106025 5.001800 3.929609 6.712106 7.279501 6.352937 1.782431 0.000000 3.863378 6.970256 5.630717 2.547360 2.109705 5.644368 3.441283 1.105344 2.595230 4.436732 2.156097 5.315988 7.805908 7.053417 9.209282 7.926953 6.826604 3.934966 9.874217 9.305073 3.591505 4.109316 0.000000 4.788261 7.693178 4.673501 2.626772 2.114598 6.060120 2.718900 1.105208 3.321746 3.830018 2.168264 5.970597 8.304696 7.408790 9.665562 8.101714 5.985652 4.000653 10.185774 9.484653 2.328430 3.490984 1.781503 0.000000 2.532059 5.312081 5.578089 4.533583 2.093176 3.857843 3.422925 2.665243 1.097156 4.266968 3.627796 3.616432 5.986002 5.221297 7.364276 6.112428 6.629089 5.714385 7.999909 7.457790 4.160310 3.641282 2.303331 3.532665 0.000000 2.539052 4.508560 4.416463 5.595491 2.096496 2.333950 2.642937 3.434512 1.099057 3.287886 4.359001 2.658585 4.692598 3.664357 6.022693 4.386852 5.375452 6.716099 6.464580 5.774197 3.648222 2.440436 3.620133 4.132913 1.854992 0.000000 3.103339 4.199595 2.126965 5.624410 2.894014 2.627514 2.194367 4.031936 3.056485 1.108335 4.166083 2.821194 4.329451 3.554030 5.526783 4.295202 2.640900 6.338187 6.008744 5.486225 3.087599 2.471054 4.831736 4.581162 4.131855 2.892879 0.000000 3.631390 5.383140 2.127030 4.321438 2.819355 4.274463 2.210878 3.316272 3.561325 1.111617 2.959083 4.102286 5.900640 5.295757 7.105703 6.097159 2.777567 4.859672 7.702448 7.260164 2.575747 3.098939 4.302063 3.731814 4.497049 3.910646 1.803861 0.000000 4.199734 6.771908 4.039381 2.123468 2.879522 5.848931 3.104274 2.205992 3.889911 3.093720 1.112497 5.418641 7.652081 7.088824 8.961651 8.005040 4.895903 2.704487 9.684277 9.258150 2.975887 4.207783 3.093546 2.509884 4.389239 4.724220 3.837657 2.286101 0.000000 2.965937 5.797352 5.029385 2.130439 2.804528 5.281410 3.676152 2.201575 3.195034 3.715063 1.111682 4.545837 6.965768 6.578664 8.326055 7.695612 5.796857 2.710848 9.216289 8.938799 3.997438 4.652231 2.545253 3.101006 3.407439 4.177856 4.006783 3.031957 1.803681 0.000000 6.177470 3.138473 7.915413 10.912881 8.375234 4.590836 8.240749 9.556583 7.495110 7.384675 9.563322 4.566918 2.186904 3.478141 1.094361 3.962957 7.409592 11.334843 2.183725 3.457211 9.276554 8.038630 9.882458 10.415770 8.068769 6.868502 6.289983 7.746123 9.537969 8.811810 0.000000 5.507682 4.843444 5.223695 9.332927 5.743294 2.769302 5.210228 7.217360 5.162371 5.054576 7.931629 4.053338 3.451696 2.171598 3.962777 1.094239 5.427866 10.283522 3.461669 2.191512 6.111831 4.417902 7.651832 7.690705 5.922642 4.117705 4.249296 6.022541 7.873626 7.711425 5.057131 0.000000 6.690648 7.076284 2.062695 7.809209 5.797309 5.736391 4.438728 6.621824 6.454652 3.353270 6.570344 6.210736 6.700232 6.003028 7.384099 6.070719 1.101447 8.270763 7.421986 6.806312 4.501916 4.513622 7.662435 6.653063 7.538604 6.224908 3.643123 3.744775 5.714947 6.775582 8.102488 5.863619 0.000000 5.333884 5.306252 2.132802 7.513681 5.162543 4.178263 4.036819 6.186959 5.469751 2.712358 6.128052 4.596649 4.924288 4.346908 5.647609 4.606486 1.110302 7.997738 5.831249 5.357961 4.530380 4.079368 7.114754 6.507358 6.556779 5.139021 2.443295 3.194994 5.461188 6.058192 6.352013 4.628101 1.806553 0.000000 5.662783 6.185663 2.136870 6.686453 5.236786 5.359128 4.160567 5.870955 5.859180 2.736211 5.458811 5.444695 6.254216 5.809151 7.079933 6.285888 1.111024 6.937002 7.459812 7.097650 4.339208 4.609772 6.895713 6.090221 6.896193 5.858980 3.011338 2.619861 4.567709 5.504899 7.653809 6.300097 1.805311 1.805752 0.000000 6.584413 9.347286 7.705337 2.062403 5.794057 8.957508 6.538188 4.451050 6.517246 6.762906 3.351698 8.229164 10.625241 10.262534 11.961730 11.337793 8.483453 1.101170 12.879788 12.595113 6.276440 7.581347 4.482426 4.573612 6.426935 7.580656 7.386995 5.910503 3.690445 3.693691 12.375882 11.268884 9.258893 9.060599 7.969021 0.000000 6.010380 8.516332 6.321158 2.135360 5.214180 8.118934 5.615467 4.116925 6.077035 5.524830 2.729959 7.450706 9.685500 9.335683 10.965945 10.366834 6.939594 1.110850 11.840062 11.567678 5.337672 6.714602 4.568816 4.252439 6.291820 7.037374 6.208484 4.557122 2.527746 3.112786 11.385934 10.326033 7.681226 7.576277 6.327004 1.805371 0.000000 5.214680 7.755426 6.989896 2.134600 5.167550 7.713132 5.945535 4.109266 5.651332 5.888771 2.720766 6.834260 9.145324 8.947491 10.445424 10.123496 7.596040 1.110507 11.453469 11.307279 5.963630 6.997039 4.212198 4.622571 5.645188 6.677036 6.307327 4.965824 3.097096 2.525041 10.777122 10.197180 8.494624 8.010787 7.027007 1.805635 1.806346 0.000000 7.658345 5.070092 8.259153 12.258942 9.206953 5.326832 8.802905 10.567350 8.419408 8.074340 10.833078 5.885335 3.415249 3.921932 2.172761 3.448911 7.745931 12.861314 1.095288 2.182578 9.779110 8.317117 10.968618 11.267923 9.084917 7.553896 7.035740 8.704465 10.723319 10.268539 2.506598 4.363055 8.169113 6.644405 8.273354 13.919394 12.849862 12.465908 0.000000 7.408554 5.701812 7.125032 11.603042 8.153662 4.668005 7.576202 9.611637 7.508217 7.136293 10.167542 5.702675 3.901888 3.428420 3.450925 2.170734 6.888635 12.424350 2.179568 1.095360 8.462665 6.849430 10.054827 10.133080 8.233430 6.494765 6.238978 8.007457 10.039371 9.828367 4.353537 2.524298 7.161595 5.900300 7.691652 13.454196 12.406496 12.230334 2.504844 0.000000 0.4597605 0.1366020 0.1208717 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= 237 237 238 239 239 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 69856 LenC2= 11909 LenP2D= 35909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.47D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1599.89002039088 -1599.71932585494 0.170694535948 -1600.13149597857 -0.412170123631 -1600.16261269853 -0.031116719959 -1600.25173150017 -0.089118801644 -1600.25812291411 -0.006391413942 -1600.25949450623 -0.001371592116 -1600.25961531897 -0.000120812741 -1600.25962924925 -0.000013930283 -1600.25972010927 -0.000090860021 -1600.25972178131 -0.000001672032 -1600.25972113654 0.000000644768 -1600.25972254766 -0.000001411126 -1600.25972263547 -0.000000087808 -1600.25972263800 -0.000000002526 -1600.25972263828 -0.000000000278 -1600.25972263822 0.000000000056 -1600.25972264 17 1.595200402651e+03 -7.354057312682e+03 2.365025906282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75422447e-01 -2.18064043e-01 -2.86676475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 7 7 6 6 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 1 1 -0.003573122 0.031737084 -0.011503479 -0.007345827 0.039196406 -0.023980562 0.009052488 -0.002449691 0.005118423 0.001472095 -0.000774907 0.009254537 0.017635791 -0.009297461 0.035754397 -0.007112930 -0.021670958 0.009542460 -0.004793875 0.010960424 -0.010067674 -0.005615906 0.002089421 -0.012858234 0.010029321 -0.010316018 0.004907209 0.012631213 -0.007268950 0.002693092 0.006680016 0.002768429 0.017392982 -0.009485545 -0.011198869 0.005056513 0.002760586 -0.012649468 0.007489261 0.017882237 0.001956181 0.005976401 -0.007653072 0.006169285 -0.006733345 0.006632784 -0.001046779 0.003126282 0.011636398 -0.006362075 0.002471689 0.006255840 0.002033402 0.012851909 -0.009399736 -0.005766117 -0.000369612 -0.006029871 -0.010309376 0.003245945 -0.008075440 0.002734236 0.000177514 -0.001807953 0.000332355 0.002072062 -0.000982982 -0.002653805 -0.005497379 -0.000481666 -0.001391127 -0.002458720 0.002793843 -0.001995217 -0.005574089 -0.000825503 0.004051255 -0.006738542 -0.005190197 0.002984483 0.002778872 -0.000814141 0.006904509 0.000365180 -0.002515861 -0.006021225 -0.003826894 -0.006709811 -0.000170703 -0.002004920 -0.002920047 0.001785106 -0.002115629 0.002468624 -0.001332796 0.001713020 -0.004157862 -0.006205355 -0.005879483 -0.010387778 -0.004130257 0.000835574 -0.005271371 0.002271858 -0.009988694 0.005937510 0.004752151 -0.005780660 0.004923396 -0.003620299 -0.009756505 -0.002640470 0.007786304 -0.007960468 -0.003840559 -0.000786477 -0.000945653 -0.001160615 -0.003094958 0.001217217 0.039196406 0.009098775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.29608025835 -1600.29609812855 -0.000017870205 -1600.29609796103 0.000000167520 -1600.29609825479 -0.000000293756 -1600.29609830075 -0.000000045962 -1600.29609830476 -0.000000004006 -1600.29609830529 -0.000000000530 -1600.29609830541 -0.000000000121 -1600.29609830538 0.000000000023 -1600.29609831 9 1.594230055900e+03 -7.366946504565e+03 2.372048015279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V V V V V V V V V V V V V V V V -88.112623 -88.078409 -18.769599 -18.762187 -14.040200 -14.006208 -9.985059 -9.965468 -9.949976 -9.944835 -9.943302 -9.941236 -9.940943 -9.940396 -9.937960 -9.934198 -9.917040 -9.910771 -9.910167 -9.909327 -7.713677 -7.679416 -5.735694 -5.731706 -5.724440 -5.702616 -5.696179 -5.690604 -0.938848 -0.930854 -0.888346 -0.881174 -0.776707 -0.727621 -0.710500 -0.706416 -0.690321 -0.670285 -0.647464 -0.627493 -0.621697 -0.580796 -0.558984 -0.552811 -0.540966 -0.531667 -0.500312 -0.469243 -0.464928 -0.439394 -0.436116 -0.431073 -0.427026 -0.422193 -0.417666 -0.414476 -0.401140 -0.395623 -0.392516 -0.379922 -0.376407 -0.370830 -0.366606 -0.361495 -0.351377 -0.342138 -0.334380 -0.329283 -0.326280 -0.315491 -0.310176 -0.301016 -0.292635 -0.273923 -0.267563 -0.265162 -0.242786 -0.233056 -0.211946 -0.209126 -0.203409 -0.196789 -0.186704 -0.061315 -0.042369 -0.038462 -0.023869 -0.005331 0.018097 0.029651 0.046961 0.072916 0.079081 0.085548 0.092773 0.099175 0.102886 0.114267 0.116409 0.121615 0.124001 0.128917 0.134143 0.138162 0.140009 0.142688 0.149987 0.151937 0.158996 0.167908 0.169744 0.172672 0.175113 0.183318 0.184210 0.199453 0.204401 0.209075 0.212913 0.221373 0.225367 0.228829 0.235073 0.236219 0.242881 0.250000 0.259127 0.263700 0.277337 0.279202 0.290119 0.304597 0.308200 0.312151 0.317319 0.324489 0.327008 0.332716 0.337951 0.340498 0.343656 0.350956 0.354939 0.359263 0.364222 0.368281 0.375459 0.382583 0.393868 0.398520 0.404842 0.407485 0.412374 0.416054 0.420315 0.426639 0.427844 0.448273 0.452834 0.461566 0.493359 0.493727 0.506052 0.519128 0.524876 0.544843 0.571541 0.594725 0.598046 0.609380 0.615747 0.621156 0.629660 0.634972 0.666113 0.683178 0.694888 0.708612 0.719260 0.728092 0.750193 0.768344 0.777762 0.782537 0.815239 0.837564 0.850725 0.854595 0.878417 0.882693 0.905525 0.909754 0.922849 0.934910 0.936330 0.944561 0.952000 0.968109 0.980105 0.986730 1.002399 1.010051 1.014440 1.020582 1.038676 1.042783 1.060174 1.069588 1.106575 1.124066 1.135626 1.139051 1.152516 1.164998 1.191564 1.196646 1.210016 1.218600 1.260621 1.264999 1.297041 1.359305 1.381447 1.406998 1.449757 1.510202 1.692730 1.719283 5.095868 5.114320 5.158758 5.171005 5.215370 5.271502 7.422123 7.534714 22.292348 22.449796 22.456736 22.489993 22.507878 22.533054 22.541118 22.555208 22.570389 22.597956 22.638905 22.643441 22.662888 22.770189 31.454734 31.560714 41.514433 41.528223 191.671916 191.807778 121.095852 121.096004 29.118508 29.118572 22.048327 22.045434 15.955737 15.958336 15.959040 15.954507 15.957572 15.953545 15.958894 15.958606 15.957636 15.958910 15.955476 15.956456 15.954874 15.956433 18.392806 18.392761 17.454970 17.459829 17.471739 17.452464 17.462791 17.470686 2.480205 2.479193 1.846165 1.870722 1.585392 2.048405 1.656617 1.646393 1.681636 1.809552 1.784900 1.846657 1.617282 1.650542 1.589153 1.700827 1.597116 1.361446 1.626603 1.203068 1.193521 1.433487 1.388887 1.534943 1.370634 1.218219 1.326407 1.505900 1.371076 1.245305 1.259416 1.119099 1.132160 1.114565 1.418646 1.438438 1.631193 1.486500 1.339737 1.256284 1.466814 1.186928 1.190924 1.682509 1.717025 2.082037 1.904721 1.610022 1.384110 1.956420 2.151385 1.558620 2.129743 1.964772 1.785942 1.705770 2.062134 1.496224 2.097902 1.740374 2.322987 1.724699 1.698042 1.563039 1.505823 1.846621 1.461760 1.394328 1.761192 1.424971 1.370134 1.410529 1.883967 1.397840 1.425703 1.333440 1.185708 1.250409 1.315558 1.432473 1.467172 1.396834 1.152808 1.364918 1.288430 1.193885 1.308050 1.309761 1.377948 1.444806 1.311790 1.316139 1.425183 1.241542 1.256396 1.496452 1.256082 1.462594 1.415961 1.484631 1.394980 1.466680 1.716925 1.640103 1.723387 1.681011 1.684655 1.914355 1.783123 1.388675 1.718462 1.435913 1.753235 1.967211 1.765160 2.079829 1.886573 1.575086 1.915392 2.046313 2.105995 2.340101 1.886797 1.706273 1.918779 2.189390 2.192525 2.123580 2.296812 2.140198 2.227153 2.347251 2.121766 1.899101 1.981153 2.507913 2.384220 2.510852 2.159323 2.068390 2.346359 3.260349 2.309526 2.167793 2.417941 2.532293 2.280754 2.328534 2.802700 2.549849 2.437673 2.526679 2.437780 2.624724 2.573209 2.628273 2.725794 2.873113 2.837792 2.840070 2.874681 2.778112 2.891338 2.886990 2.836753 2.902527 2.784580 2.946929 2.840639 2.700843 2.810350 3.031795 2.843891 2.870745 2.929090 2.803302 2.541358 2.688964 2.582613 2.688763 2.714976 2.725433 2.633855 2.781958 2.907124 2.751715 2.673215 2.712082 2.685916 2.766072 2.799688 2.795791 2.774110 3.554438 3.169286 3.086987 3.009781 4.049846 5.143038 5.048928 13.840103 13.889907 13.842568 13.876454 13.877340 13.870615 29.758335 29.834902 57.409340 57.401123 57.400182 57.391510 57.386411 57.408906 57.401820 57.405328 57.404875 57.382550 57.386517 57.394028 57.396745 57.382093 80.072149 80.068742 105.847208 105.846001 495.222914 495.380505 1.594230055900D+03 PT6773.900S 2018-02-15T05:43:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O N N C C 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 H H 0.352700 0.334813 -0.277102 -0.268157 -0.077411 -0.007727 -0.403574 -0.369685 -0.676250 -0.277143 -0.269039 -0.566532 -0.361973 0.341364 -0.270093 -0.353568 -0.500830 -0.496558 -0.243287 -0.212662 0.237694 0.222693 0.219436 0.224879 0.281432 0.311850 0.231002 0.212086 0.201282 0.208931 0.249049 0.258782 0.228997 0.207066 0.202513 0.231269 0.203104 0.203963 0.233514 0.233171 0.00000 -14.00621 -9.98506 -9.96547 -9.94998 -9.94483 -9.94330 -9.94124 -9.94094 -9.94040 -9.93796 -9.93420 -9.91704 -9.91077 -9.91017 -9.90933 -7.71368 -7.67942 -5.73569 -5.73171 -5.72444 -5.70262 -5.69618 -5.69060 -0.93885 -0.93085 -0.88835 -0.88117 -0.77671 -0.72762 -0.71050 -0.70642 -0.69032 -0.67028 -0.64746 -0.62749 -0.62170 -0.58080 -0.55898 -0.55281 -0.54097 -0.53167 -0.50031 -0.46924 -0.46493 -0.43939 -0.43612 -0.43107 -0.42703 -0.42219 -0.41767 -0.41448 -0.40114 -0.39562 -0.39252 -0.37992 -0.37641 -0.37083 -0.36661 -0.36150 -0.35138 -0.34214 -0.33438 -0.32928 -0.32628 -0.31549 -0.31018 -0.30102 -0.29263 -0.27392 -0.26756 -0.26516 -0.24279 -0.23306 -0.21195 -0.20913 -0.20341 -0.19679 -0.18670 -0.06132 -0.04237 -0.03846 -0.02387 -0.00533 0.01810 0.02965 0.04696 0.07292 0.07908 0.08555 0.09277 0.09917 0.10289 0.11427 0.11641 0.12161 0.12400 0.12892 0.13414 0.13816 0.14001 0.14269 0.14999 0.15194 0.15900 0.16791 0.16974 0.17267 0.17511 0.18332 0.18421 0.19945 0.20440 0.20908 0.21291 0.22137 0.22537 0.22883 0.23507 0.23622 0.24288 0.25000 0.25913 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22728 0.97870 1.00722 1.07633 0.87522 1.79265 1.79958 1.80214 0.21194 0.21122 0.21103 0.62243 0.70698 0.73616 0.44502 0.67362 0.76914 0.74109 1.22726 0.97903 1.00612 1.09063 0.86840 1.79296 1.79788 1.80354 0.21136 0.21063 0.20994 0.63237 0.69617 0.76554 0.41420 0.54445 0.74173 1.13239 0.85940 0.94444 0.90925 1.26098 1.03482 1.11389 0.43284 0.27386 0.31578 1.13239 0.85940 0.94476 0.90911 1.12489 1.19581 1.08915 0.33019 0.35597 0.33259 1.15917 0.83126 0.82191 0.64423 0.95463 0.95756 1.16705 0.01480 0.07121 0.37322 1.15968 0.83036 0.87459 0.75777 1.01224 0.94535 0.98656 0.19094 -0.01130 0.27936 1.17432 0.81418 0.73595 0.63835 0.96186 0.78316 0.89192 0.18504 0.07595 0.11934 1.17433 0.81416 0.73623 0.63834 0.83061 0.90343 0.90193 0.10793 0.16992 0.11379 1.17451 0.81416 0.74517 0.74926 0.85381 0.92475 0.78322 0.10862 0.20875 0.19749 1.17442 0.81415 0.74615 0.61816 0.96095 0.73221 0.88923 0.20538 0.04067 0.08810 1.17444 0.81420 0.74795 0.60226 0.79995 0.86707 0.91268 0.09955 0.13711 0.09739 1.17460 0.81398 0.76941 0.69805 0.84428 0.86334 0.80396 0.16915 0.13435 0.24392 1.17441 0.81390 0.74110 0.67559 0.92251 0.81869 0.84662 0.08720 0.08531 0.18971 1.17438 0.81399 0.76959 0.30865 0.82984 0.90764 0.84967 0.06611 -0.15771 0.06344 1.17437 0.81412 0.75083 0.54333 0.88857 0.88820 0.84128 0.08765 0.08388 0.20265 1.17437 0.81410 0.75265 0.54170 0.90556 0.87829 0.83344 0.10170 0.12763 0.21837 1.17437 0.81435 0.74845 0.66256 0.89855 0.94503 0.78475 0.16784 0.20323 0.09982 1.17437 0.81435 0.74854 0.66196 0.95033 0.90644 0.77191 0.20207 0.17109 0.09601 1.17441 0.81418 0.75497 0.52850 0.90954 0.87309 0.81969 0.16157 0.05851 0.14939 1.17441 0.81418 0.75541 0.51736 0.88555 0.89882 0.82095 0.01832 0.16655 0.16158 0.51230 0.26292 0.51201 0.24556 0.51173 0.26049 0.51282 0.24881 0.51223 0.22370 0.50234 0.18896 0.51309 0.23631 0.51616 0.28714 0.51570 0.28792 0.51256 0.26774 0.51418 0.24164 0.51289 0.23562 0.51412 0.25426 0.51166 0.27414 0.51276 0.28631 0.51377 0.25079 0.51237 0.28367 0.51219 0.27991 0.51532 0.25567 0.51549 0.25532 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 37 38 39 40 S S O O N N C C 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 H H 0.112246 0.266693 -0.277639 -0.274251 0.004975 -0.025535 -0.380079 -0.390681 -0.559737 -0.269426 -0.252603 -0.515044 -0.355026 0.374399 -0.274875 -0.347810 -0.498955 -0.497071 -0.243869 -0.213138 0.224776 0.242430 0.227779 0.238373 0.264066 0.308697 0.250595 0.196704 0.196375 0.219699 0.244181 0.251495 0.231627 0.214203 0.200926 0.235440 0.203955 0.207905 0.229010 0.229189 0.00000 4.41678234e-01 -3.12299440e-01 -4.87010294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1226 -0.7938 -1.2379 1.8501 -126.2014 -134.5590 -126.9814 10.9866 -2.4100 -2.3100 3.0459 -5.3117 2.2658 10.9866 -2.4100 -2.3100 -39.6228 -31.6143 76.5966 -0.1259 -18.2839 -29.2911 37.0052 -7.8559 17.8090 -14.6446 -7945.1398 -2751.2271 -1020.9819 -789.4638 47.7425 -851.1380 -63.6860 38.6771 13.2264 -1741.9028 -1489.3341 -566.1459 -172.8421 -90.1174 -312.3064 0 -1600.2960983 4.445E-9 1.756E-5 2.2645174,-3.9491174,1.6846,8.1682854,-1.7917807,-1.7174031 C01 [X(C14H20N2O2S2)] 0.4416782 -0.3122994 -0.4870103 @ 0.000017696 -0.000009594 0.000014855 -0.000026675 -0.000030145 -0.000022069 -0.000022005 -0.000013894 -0.000003027 0.000036226 -0.000007270 -0.000016021 0.000025177 0.000033026 -0.000048310 0.000013831 0.000032362 -0.000040365 -0.000029135 -0.000005150 0.000021596 -0.000007269 -0.000007819 -0.000021554 0.000018145 -0.000059849 -0.000006926 0.000010625 0.000031143 0.000017918 -0.000030547 -0.000023518 0.000056576 -0.000010447 -0.000022267 0.000073239 0.000004948 0.000026950 -0.000006661 -0.000019569 0.000010965 -0.000008817 0.000007814 -0.000011982 0.000013056 -0.000024590 0.000001701 -0.000007194 -0.000002953 0.000003439 -0.000015328 -0.000004506 0.000005835 0.000002470 0.000009977 0.000020149 0.000000517 0.000007796 0.000013838 -0.000001702 0.000006285 -0.000012459 -0.000001139 -0.000000976 -0.000004247 -0.000007924 0.000008744 0.000007677 0.000002379 -0.000003146 -0.000014585 0.000012024 0.000003435 0.000019220 -0.000007400 -0.000017693 0.000003959 -0.000007967 0.000004844 0.000000428 0.000008772 -0.000000126 -0.000004335 -0.000008694 0.000005798 -0.000004201 -0.000005638 0.000004818 0.000001271 -0.000006109 0.000006443 0.000008409 0.000002683 -0.000003914 0.000005266 -0.000007197 -0.000006229 0.000008143 -0.000000804 0.000007813 -0.000001125 0.000001640 -0.000001742 0.000002737 0.000008583 -0.000000900 -0.000014394 0.000007127 0.000003690 -0.000000586 0.000008977 0.000007012 -0.000016624 0.000007850 0.000001681 0.000014475 -0.000004106 -0.000000376 0.000013053 -0.000005307 292.2919999999998 AuxInfo=1/0/N:9,17,18,7,8,10,11,5,3,4;20,19,16,15,14,13,12,6,1,2/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:40S1SOONN2CCC3CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s4s8;s1s2s6;s2;s6s13;s13;s14;s3;s4;s15;s16s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000253344 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2919999999998 0 1 AuxInfo=1/0/N:9,17,18,7,8,10,11,5,3,4;20,19,16,15,14,13,12,6,1,2/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:40S1SOONN2CCC3CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s4s8;s1s2s6;s2;s6s13;s13;s14;s3;s4;s15;s16s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30498.inp" -scrdir="/scratch/" chk=000253344-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 000253344 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 32 32 16 16 14 14 12 12 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 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 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000298 0.000053 0.105536 0.025079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.991008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1800.3723230320 256 584 256 83 83 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 40 40 40 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 0 0 0 0 292.2919999999998 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6.557091 3.943404 1.320950 4.223256 5.049224 3.000844 3.790051 5.221439 0.000000 4.277202 1.816315 6.110964 9.008870 6.234783 2.404164 6.136015 7.471559 5.354902 5.437642 7.629080 2.537127 0.000000 4.004213 2.676569 5.225059 8.483472 5.318068 1.409696 5.104373 6.679547 4.500957 4.617533 7.072171 2.274585 1.434963 0.000000 5.665260 2.904904 7.115835 10.381102 7.597861 3.717644 7.397153 8.857266 6.739122 6.625094 8.993763 3.941869 1.407451 2.480951 0.000000 5.272805 4.029882 5.538311 9.480526 6.066865 2.507296 5.632682 7.509460 5.367639 5.250841 8.056855 3.622832 2.461838 1.415151 2.868623 0.000000 5.627670 6.103507 1.462129 6.997773 4.966948 4.864506 3.723974 5.813139 5.547624 2.432375 5.695337 5.210834 5.900853 5.254170 6.710803 5.539416 0.000000 5.641283 8.340632 6.725053 1.462270 4.960533 7.961705 5.644736 3.736793 5.681544 5.745709 2.432081 7.232472 9.590433 9.241099 10.915682 10.321855 7.456515 0.000000 6.604144 4.169039 7.328707 11.192656 8.118034 4.231733 7.749130 9.478470 7.324658 7.060313 9.768415 4.825593 2.421169 2.826703 1.414734 2.461783 6.918352 11.828232 0.000000 6.439290 4.607591 6.618907 10.787713 7.451040 3.763801 6.974532 8.881773 6.738372 6.461210 9.352804 4.698437 2.806614 2.435083 2.465114 1.409873 6.383206 11.559142 1.420188 0.000000 4.772406 7.006435 2.532951 4.388990 2.106043 5.022120 1.104637 2.602517 3.364754 2.162906 3.326418 5.303874 7.199055 6.161928 8.434505 6.607705 3.963810 5.468597 8.744013 7.926425 0.000000 4.243545 6.037625 2.624482 5.578023 2.117350 3.657048 1.105218 3.381567 2.708101 2.156533 4.332178 4.281474 5.915609 4.710079 7.106025 5.001799 3.929609 6.712106 7.279500 6.352936 1.782431 0.000000 3.863378 6.970255 5.630717 2.547361 2.109705 5.644369 3.441283 1.105344 2.595229 4.436732 2.156097 5.315987 7.805908 7.053417 9.209282 7.926953 6.826605 3.934965 9.874217 9.305073 3.591505 4.109317 0.000000 4.788261 7.693177 4.673500 2.626772 2.114598 6.060120 2.718900 1.105208 3.321746 3.830018 2.168263 5.970596 8.304696 7.408790 9.665562 8.101714 5.985652 4.000652 10.185774 9.484653 2.328430 3.490985 1.781503 0.000000 2.532060 5.312080 5.578088 4.533583 2.093176 3.857844 3.422925 2.665243 1.097156 4.266969 3.627796 3.616431 5.986001 5.221297 7.364276 6.112427 6.629089 5.714385 7.999909 7.457789 4.160310 3.641282 2.303331 3.532665 0.000000 2.539052 4.508560 4.416463 5.595491 2.096497 2.333950 2.642938 3.434512 1.099057 3.287887 4.359001 2.658584 4.692598 3.664357 6.022693 4.386851 5.375452 6.716099 6.464579 5.774197 3.648222 2.440436 3.620133 4.132913 1.854992 0.000000 3.103339 4.199595 2.126965 5.624411 2.894014 2.627515 2.194367 4.031936 3.056484 1.108336 4.166083 2.821194 4.329451 3.554030 5.526783 4.295201 2.640900 6.338187 6.008744 5.486225 3.087599 2.471054 4.831736 4.581162 4.131854 2.892879 0.000000 3.631390 5.383139 2.127030 4.321439 2.819355 4.274463 2.210877 3.316272 3.561324 1.111617 2.959083 4.102285 5.900640 5.295756 7.105703 6.097158 2.777567 4.859672 7.702447 7.260163 2.575747 3.098939 4.302063 3.731814 4.497048 3.910645 1.803861 0.000000 4.199735 6.771908 4.039381 2.123468 2.879523 5.848932 3.104273 2.205992 3.889910 3.093721 1.112497 5.418642 7.652082 7.088825 8.961652 8.005040 4.895904 2.704487 9.684277 9.258150 2.975887 4.207784 3.093546 2.509884 4.389239 4.724221 3.837658 2.286102 0.000000 2.965936 5.797351 5.029385 2.130440 2.804528 5.281410 3.676151 2.201575 3.195034 3.715063 1.111683 4.545837 6.965768 6.578664 8.326055 7.695611 5.796857 2.710848 9.216289 8.938798 3.997437 4.652231 2.545253 3.101006 3.407439 4.177856 4.006783 3.031957 1.803682 0.000000 6.177469 3.138473 7.915413 10.912881 8.375234 4.590835 8.240749 9.556582 7.495110 7.384675 9.563322 4.566918 2.186903 3.478140 1.094360 3.962957 7.409592 11.334843 2.183725 3.457210 9.276553 8.038630 9.882458 10.415770 8.068769 6.868502 6.289982 7.746122 9.537969 8.811809 0.000000 5.507681 4.843444 5.223694 9.332926 5.743293 2.769301 5.210228 7.217359 5.162371 5.054576 7.931628 4.053338 3.451695 2.171598 3.962778 1.094239 5.427866 10.283522 3.461669 2.191512 6.111830 4.417901 7.651832 7.690704 5.922641 4.117704 4.249296 6.022540 7.873626 7.711424 5.057131 0.000000 6.690649 7.076284 2.062696 7.809211 5.797310 5.736391 4.438729 6.621824 6.454652 3.353270 6.570344 6.210736 6.700232 6.003028 7.384099 6.070719 1.101448 8.270763 7.421986 6.806312 4.501917 4.513623 7.662436 6.653064 7.538605 6.224909 3.643124 3.744775 5.714948 6.775582 8.102487 5.863619 0.000000 5.333884 5.306252 2.132803 7.513682 5.162544 4.178264 4.036819 6.186959 5.469750 2.712358 6.128052 4.596649 4.924288 4.346907 5.647609 4.606486 1.110302 7.997738 5.831248 5.357961 4.530381 4.079368 7.114754 6.507358 6.556779 5.139021 2.443295 3.194994 5.461189 6.058193 6.352012 4.628101 1.806554 0.000000 5.662783 6.185663 2.136870 6.686454 5.236786 5.359128 4.160567 5.870956 5.859179 2.736211 5.458811 5.444695 6.254216 5.809151 7.079933 6.285888 1.111023 6.937002 7.459811 7.097649 4.339208 4.609772 6.895713 6.090221 6.896193 5.858980 3.011338 2.619861 4.567709 5.504899 7.653809 6.300096 1.805311 1.805751 0.000000 6.584413 9.347285 7.705337 2.062403 5.794057 8.957508 6.538187 4.451050 6.517245 6.762906 3.351698 8.229164 10.625241 10.262535 11.961731 11.337792 8.483453 1.101169 12.879788 12.595112 6.276439 7.581347 4.482426 4.573611 6.426935 7.580656 7.386995 5.910503 3.690444 3.693692 12.375882 11.268884 9.258893 9.060599 7.969021 0.000000 6.010380 8.516332 6.321158 2.135360 5.214180 8.118934 5.615466 4.116925 6.077035 5.524830 2.729959 7.450706 9.685500 9.335683 10.965945 10.366834 6.939594 1.110850 11.840061 11.567677 5.337671 6.714602 4.568816 4.252438 6.291820 7.037375 6.208483 4.557122 2.527745 3.112786 11.385934 10.326033 7.681226 7.576277 6.327004 1.805371 0.000000 5.214680 7.755425 6.989896 2.134600 5.167550 7.713132 5.945535 4.109267 5.651332 5.888771 2.720766 6.834260 9.145324 8.947491 10.445424 10.123496 7.596040 1.110507 11.453468 11.307278 5.963629 6.997040 4.212198 4.622571 5.645188 6.677036 6.307327 4.965824 3.097096 2.525042 10.777121 10.197179 8.494624 8.010787 7.027007 1.805635 1.806346 0.000000 7.658345 5.070093 8.259153 12.258942 9.206953 5.326832 8.802905 10.567350 8.419408 8.074340 10.833078 5.885335 3.415249 3.921932 2.172761 3.448911 7.745931 12.861314 1.095288 2.182578 9.779110 8.317117 10.968618 11.267923 9.084917 7.553895 7.035739 8.704465 10.723319 10.268539 2.506597 4.363055 8.169113 6.644404 8.273354 13.919394 12.849862 12.465908 0.000000 7.408554 5.701813 7.125032 11.603042 8.153662 4.668005 7.576202 9.611637 7.508217 7.136293 10.167542 5.702676 3.901888 3.428419 3.450926 2.170734 6.888635 12.424350 2.179568 1.095361 8.462665 6.849429 10.054827 10.133080 8.233430 6.494764 6.238978 8.007456 10.039371 9.828367 4.353537 2.524298 7.161595 5.900300 7.691652 13.454196 12.406496 12.230334 2.504844 0.000000 C14H20N2O2S2 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 0 0 0 0 292.2919999999998 AuxInfo=1/0/N:9,17,18,7,8,10,11,5,3,4;20,19,16,15,14,13,12,6,1,2/E:(2,3)(4,5)(6,7)(9,10);/CRV:1.3;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:40S1SOONN2CCC3CCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s3s7;s4s8;s1s2s6;s2;s6s13;s13;s14;s3;s4;s15;s16s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4597605 0.1366020 0.1208717 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= 14196 NPrTT= 69856 LenC2= 11909 LenP2D= 35909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.47D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1599.95750378506 -1599.73393982744 0.223563957615 -1600.16451019149 -0.430570364051 -1600.22101284395 -0.056502652453 -1600.28830398752 -0.067291143576 -1600.29473077683 -0.006426789308 -1600.29577709228 -0.001046315453 -1600.29588809893 -0.000111006646 -1600.29590289235 -0.000014793418 -1600.29613658326 -0.000233690917 -1600.29613711102 -0.000000527753 -1600.29613692623 0.000000184784 -1600.29613925272 -0.000002326492 -1600.29613948232 -0.000000229596 -1600.29613948867 -0.000000006348 -1600.29613948904 -0.000000000375 -1600.29613948909 -0.000000000045 -1600.29613948913 -0.000000000047 -1600.29613949 18 1.594229934416e+03 -7.366946545673e+03 2.372048148736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.51D+02 1.65D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.51D+02 2.27D+00. 120 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.04D-01 1.07D-01. 120 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 8.83D-04 4.97D-03. 79 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.64D-07 3.53D-05. 8 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.55D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.41D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.69D-15 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.087 20.419 184.841 -20.256 30.993 157.457 548.196 50.123 378.291 -54.948 124.593 310.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4430.900S 2018-02-15T06:01:42.000+01:00 -88.11262 -88.07841 -18.76960 -18.76219 -14.04020 -14.00619 -9.98505 -9.96548 -9.94998 -9.94483 -9.94331 -9.94123 -9.94094 -9.94040 -9.93798 -9.93420 -9.91703 -9.91077 -9.91016 -9.90932 -7.71367 -7.67941 -5.73569 -5.73170 -5.72444 -5.70261 -5.69618 -5.69060 -0.93885 -0.93086 -0.88834 -0.88118 -0.77670 -0.72762 -0.71050 -0.70642 -0.69032 -0.67028 -0.64746 -0.62749 -0.62170 -0.58080 -0.55898 -0.55281 -0.54096 -0.53167 -0.50031 -0.46925 -0.46493 -0.43939 -0.43611 -0.43107 -0.42703 -0.42219 -0.41767 -0.41447 -0.40114 -0.39562 -0.39251 -0.37992 -0.37641 -0.37083 -0.36661 -0.36150 -0.35138 -0.34214 -0.33438 -0.32928 -0.32628 -0.31549 -0.31017 -0.30101 -0.29263 -0.27392 -0.26756 -0.26516 -0.24279 -0.23305 -0.21195 -0.20912 -0.20341 -0.19678 -0.18670 -0.06131 -0.04237 -0.03846 -0.02386 -0.00533 0.01810 0.02965 0.04696 0.07291 0.07909 0.08554 0.09277 0.09918 0.10289 0.11425 0.11639 0.12161 0.12399 0.12892 0.13415 0.13816 0.14001 0.14269 0.14999 0.15193 0.15899 0.16791 0.16975 0.17267 0.17510 0.18332 0.18421 0.19944 0.20441 0.20906 0.21292 0.22137 0.22536 0.22883 0.23508 0.23622 0.24289 0.25000 0.25913 0.26369 0.27736 0.27922 0.29011 0.30458 0.30817 0.31215 0.31729 0.32446 0.32700 0.33272 0.33793 0.34043 0.34364 0.35095 0.35494 0.35926 0.36422 0.36829 0.37544 0.38257 0.39386 0.39853 0.40488 0.40747 0.41239 0.41606 0.42029 0.42664 0.42786 0.44828 0.45283 0.46156 0.49336 0.49373 0.50602 0.51910 0.52489 0.54485 0.57154 0.59470 0.59803 0.60938 0.61575 0.62113 0.62969 0.63498 0.66612 0.68317 0.69489 0.70862 0.71925 0.72809 0.75018 0.76834 0.77774 0.78252 0.81522 0.83756 0.85073 0.85460 0.87842 0.88270 0.90553 0.90976 0.92285 0.93491 0.93633 0.94456 0.95198 0.96809 0.98010 0.98670 1.00239 1.01006 1.01444 1.02059 1.03867 1.04279 1.06017 1.06959 1.10657 1.12406 1.13560 1.13905 1.15245 1.16498 1.19156 1.19664 1.21001 1.21860 1.26063 1.26501 1.29704 1.35930 1.38144 1.40701 1.44976 1.51019 1.69273 1.71928 5.09587 5.11432 5.15876 5.17101 5.21537 5.27151 7.42213 7.53471 22.29235 22.44980 22.45674 22.48999 22.50788 22.53306 22.54112 22.55520 22.57039 22.59795 22.63890 22.64344 22.66289 22.77019 31.45473 31.56072 41.51443 41.52822 191.67192 191.80778 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 37 38 39 40 S S O O N N C C 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 H H 0.112256 0.266755 -0.277653 -0.274269 0.004978 -0.025396 -0.380424 -0.390723 -0.559677 -0.269366 -0.252532 -0.515056 -0.355013 0.374154 -0.274816 -0.347772 -0.498937 -0.497000 -0.243850 -0.213164 0.224856 0.242514 0.227793 0.238387 0.264065 0.308662 0.250634 0.196701 0.196379 0.219684 0.244160 0.251473 0.231626 0.214198 0.200923 0.235430 0.203937 0.207882 0.228989 0.229211 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 19 20 S S O O N N C C C C C C C C C C C C C C 0.112256 0.266755 -0.277653 -0.274269 0.004978 -0.025396 0.086946 0.075457 0.013050 0.177969 0.163531 -0.515056 -0.355013 0.374154 -0.030656 -0.096300 0.147810 0.150250 -0.014861 0.016047 0.00000 -3.27855732e-01 4.79549651e-01 -4.38553459e-01 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