Gaussian 09 GINC-KIMIK2027 CBGUSER 000259899 EM64L-G09RevD.01 20-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 258.2309999999999 0 1 AuxInfo=1/0/N:19,12,13,10,11,16,17,14,15,5,6,18,7,8,9,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s1;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s18;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31971.inp" -scrdir="/scratch/" chk=000259899.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259899 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 32 16 16 14 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 0 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 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 2 3 4 9 5 6 7 20 21 8 22 23 8 10 11 14 15 12 24 13 25 13 26 27 16 28 17 29 18 30 18 31 19 32 33 34 1.4468 1.4517 1.7283 1.7324 1.5008 1.5033 1.5086 1.1166 1.1079 1.5064 1.1119 1.1162 1.4189 1.3845 1.3847 1.3988 1.3989 1.4081 1.0868 1.408 1.0872 1.3942 1.0889 1.089 1.3944 1.0945 1.395 1.0977 1.4068 1.0883 1.4055 1.0883 1.4916 1.0985 1.0998 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 20 4 4 4 8 8 22 5 5 8 6 6 7 1 1 14 7 7 12 8 8 13 10 10 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 18 18 18 32 32 33 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 4 9 4 9 9 5 6 6 7 20 21 20 21 21 8 22 23 22 23 23 8 10 10 7 11 11 14 15 15 12 24 24 13 25 25 13 26 26 12 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 19 19 32 33 34 33 34 34 120.7789 107.2203 107.7709 105.2046 109.1099 105.7958 118.9472 117.0721 108.5723 105.157 107.5457 113.3171 110.9664 112.6261 107.1687 105.1617 112.7407 107.5895 113.6532 111.0316 106.5818 109.7753 129.3465 120.8774 109.7862 129.4005 120.8106 120.4155 119.83 119.7282 118.2833 121.3676 120.3489 118.3111 121.3021 120.3864 120.8554 119.2364 119.9081 120.8621 119.2278 119.91 120.3015 120.2394 119.4577 120.3698 119.856 119.7729 120.0705 119.9431 119.9854 120.0066 119.854 120.1372 119.5132 119.879 120.6047 113.0132 111.9429 110.805 106.9704 106.8731 106.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 20 20 21 21 4 4 22 22 23 23 5 5 10 10 5 5 8 8 6 6 7 7 1 1 15 15 1 1 14 14 7 7 24 24 8 8 25 25 10 10 26 26 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 5 6 5 6 5 6 14 15 14 15 14 15 7 20 21 7 20 21 8 22 23 8 22 23 8 10 8 10 8 10 7 11 7 11 7 11 6 11 6 11 12 24 12 24 13 25 13 25 16 28 16 28 17 29 17 29 13 26 13 26 12 27 12 27 11 27 11 27 18 30 18 30 18 31 18 31 17 19 17 19 16 19 16 19 32 33 34 32 33 34 -75.3656 150.8887 154.8865 21.1408 39.4535 -94.2922 -171.204 6.9249 -38.3796 139.7493 74.3554 -107.5156 -125.1673 116.509 -1.7462 12.0981 -106.2256 135.5192 125.9208 1.5683 -115.657 -12.2516 -136.6041 106.1706 -7.3194 173.0114 108.6746 -70.9946 -131.1806 49.1501 7.7155 -172.8863 131.4895 -49.1123 -108.3647 71.0335 -0.2581 -179.7167 179.4438 -0.0147 179.6722 -0.1517 0.0349 -179.789 -179.3657 0.407 -0.0251 179.7477 179.2767 -0.285 1.1458 -178.4158 -179.31 0.2728 -1.1681 178.4147 -0.0157 -179.9091 179.8101 -0.0833 0.0443 179.9184 -179.7306 0.1435 -0.0243 -179.8976 179.8684 -0.0048 -0.4837 179.8879 179.0814 -0.547 0.5267 179.9906 -179.0564 0.4075 -0.1609 -179.5236 179.4675 0.1048 0.1395 179.4975 -179.3229 0.0351 -167.4842 -46.6204 72.5995 13.1601 134.0239 -106.7562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 10005 LenP2D= 32222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00448 0.00878 0.01014 0.01058 0.01352 0.01555 0.01560 0.01767 0.02028 0.02044 0.02074 0.02078 0.02084 0.02090 0.02114 0.02122 0.02133 0.02147 0.02169 0.02192 0.02246 0.02367 0.03740 0.05446 0.06464 0.06977 0.07167 0.07303 0.08307 0.08568 0.08799 0.09340 0.09733 0.09865 0.11544 0.13972 0.15480 0.15922 0.15981 0.15996 0.15999 0.16000 0.16000 0.16001 0.16006 0.16007 0.16023 0.16137 0.18243 0.20548 0.21448 0.22000 0.22009 0.22495 0.23320 0.23703 0.23822 0.24669 0.24996 0.25279 0.26946 0.29776 0.31479 0.31853 0.31910 0.32073 0.32471 0.32722 0.32833 0.33423 0.33599 0.33768 0.33935 0.33992 0.34324 0.34934 0.34987 0.35010 0.35026 0.35160 0.35297 0.39002 0.41344 0.41552 0.41828 0.43883 0.45019 0.45374 0.45794 0.45990 0.46976 0.47025 0.49402 0.55663 0.94867 RFO step: Lambda=-1.49245446D-07. 1 2 3 0.00256860 0.00000364 0.00000000 0.00000131 0.00000022 0.00000022 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 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 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 D86 D87 D88 D89 D90 3.06696 3.08863 3.73960 3.58645 2.85774 2.84788 2.87744 2.09470 2.08847 2.87685 2.09428 2.09509 2.67924 2.65979 2.66099 2.65507 2.65276 2.67815 2.07110 2.67847 2.07092 2.67602 2.07074 2.07072 2.66549 2.06828 2.67169 2.06967 2.68694 2.07153 2.68206 2.07108 2.86794 2.08447 2.08806 2.09159 2.14135 1.82105 1.85149 1.82532 1.87359 1.95054 1.91679 1.89454 1.86008 1.84281 1.85625 1.94667 1.95014 2.00147 1.86253 1.84450 1.90717 1.86255 2.01200 1.96138 1.87055 1.90415 2.27073 2.10808 1.90843 2.26848 2.10625 2.07323 2.05659 2.15270 2.07181 2.11240 2.09896 2.07241 2.11019 2.10058 2.10407 2.09054 2.08857 2.10372 2.09061 2.08886 2.05524 2.10751 2.12024 2.05545 2.09829 2.12888 2.11611 2.08094 2.08613 2.11477 2.08179 2.08660 2.07205 2.10060 2.11032 1.94930 1.94458 1.93518 1.88602 1.87672 1.86859 -1.50783 2.74805 2.50678 0.47947 0.48529 -1.54202 -2.83835 0.26526 -0.52122 2.58239 1.47061 -1.70896 -1.71878 2.49009 0.46587 0.33014 -1.74417 2.51479 1.74106 -0.43385 -2.45095 -0.32255 -2.49746 1.76864 -0.21448 2.95031 1.79628 -1.32212 -2.36469 0.80009 0.19426 -2.95455 2.30223 -0.84658 -1.83067 1.30371 0.01307 -3.12209 3.13402 -0.00115 3.12236 -0.02522 0.00628 -3.14130 -3.13796 0.00667 -0.00428 3.14034 3.11149 -0.00899 0.01010 -3.11038 -3.11321 -0.00707 -0.01146 3.09468 -0.00602 3.13496 3.14151 -0.00069 0.00452 -3.13574 -3.14009 0.00284 0.00064 3.14090 -3.14034 -0.00008 -0.00121 -3.14051 3.11911 -0.02019 0.00398 3.13773 -3.10150 0.03225 -0.00566 -3.12488 3.13363 0.01441 0.00423 3.12332 -3.12950 -0.01041 -2.92874 -0.81767 1.26170 0.23572 2.34679 -1.85703 -0.00018 0.00016 -0.00004 -0.00011 0.00000 0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 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-0.00004 -0.00007 0.00014 0.00007 0.00002 -0.00265 -0.00277 -0.00240 -0.00252 -0.00247 -0.00259 -0.00007 0.00009 -0.00039 -0.00022 -0.00031 -0.00014 -0.00026 -0.00017 -0.00021 -0.00016 -0.00007 -0.00011 0.00068 0.00134 0.00087 0.00033 0.00098 0.00052 -0.00009 -0.00069 -0.00039 -0.00100 -0.00009 -0.00070 -0.00036 0.00044 -0.00068 0.00012 -0.00034 0.00046 0.00026 -0.00045 0.00080 0.00009 0.00058 0.00063 -0.00008 -0.00003 -0.00093 -0.00097 -0.00005 -0.00009 0.00014 0.00011 -0.00004 -0.00007 -0.00016 -0.00007 0.00001 0.00011 0.00005 -0.00007 0.00000 -0.00011 0.00002 0.00003 0.00006 0.00007 -0.00002 -0.00003 0.00010 0.00008 0.00002 0.00000 0.00005 0.00003 0.00003 0.00004 -0.00006 -0.00005 0.00002 0.00002 0.00004 0.00003 -0.00005 -0.00004 -0.00006 -0.00005 0.00052 0.00060 0.00055 0.00052 0.00059 0.00055 3.06657 3.08889 3.73951 3.58577 2.85785 2.84831 2.87742 2.09470 2.08843 2.87688 2.09426 2.09496 2.67920 2.65980 2.66101 2.65517 2.65285 2.67817 2.07112 2.67849 2.07094 2.67603 2.07074 2.07073 2.66544 2.06829 2.67163 2.06967 2.68696 2.07156 2.68208 2.07111 2.86799 2.08445 2.08805 2.09159 2.14088 1.82136 1.85170 1.82554 1.87377 1.95002 1.91713 1.89450 1.86005 1.84286 1.85596 1.94662 1.95015 2.00150 1.86272 1.84441 1.90722 1.86247 2.01148 1.96162 1.87096 1.90416 2.27071 2.10810 1.90856 2.26840 2.10621 2.07331 2.05671 2.15250 2.07185 2.11236 2.09896 2.07245 2.11023 2.10050 2.10402 2.09052 2.08864 2.10372 2.09054 2.08893 2.05534 2.10743 2.12022 2.05552 2.09818 2.12893 2.11617 2.08087 2.08615 2.11485 2.08171 2.08660 2.07193 2.10071 2.11033 1.94919 1.94454 1.93511 1.88616 1.87679 1.86862 -1.51048 2.74528 2.50438 0.47695 0.48282 -1.54461 -2.83842 0.26536 -0.52161 2.58217 1.47031 -1.70910 -1.71904 2.48992 0.46565 0.32999 -1.74424 2.51469 1.74174 -0.43252 -2.45007 -0.32222 -2.49647 1.76916 -0.21456 2.94961 1.79589 -1.32311 -2.36478 0.79939 0.19389 -2.95411 2.30155 -0.84646 -1.83101 1.30417 0.01333 -3.12254 3.13482 -0.00106 3.12294 -0.02459 0.00619 -3.14134 -3.13889 0.00569 -0.00433 3.14025 3.11163 -0.00888 0.01006 -3.11045 -3.11338 -0.00714 -0.01145 3.09479 -0.00597 3.13489 3.14152 -0.00081 0.00453 -3.13571 -3.14003 0.00291 0.00062 3.14087 -3.14024 0.00001 -0.00119 -3.14051 3.11916 -0.02016 0.00401 3.13777 -3.10157 0.03219 -0.00564 -3.12487 3.13367 0.01445 0.00418 3.12328 -3.12956 -0.01046 -2.92822 -0.81707 1.26225 0.23624 2.34739 -1.85648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000023 0.008225 0.002569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.986155e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 2 3 4 9 5 6 7 20 21 8 22 23 8 10 11 14 15 12 24 13 25 13 26 27 16 28 17 29 18 30 18 31 19 32 33 34 1.623 1.6344 1.9789 1.8979 1.5123 1.507 1.5227 1.1085 1.1052 1.5224 1.1082 1.1087 1.4178 1.4075 1.4081 1.405 1.4038 1.4172 1.096 1.4174 1.0959 1.4161 1.0958 1.0958 1.4105 1.0945 1.4138 1.0952 1.4219 1.0962 1.4193 1.096 1.5177 1.1031 1.105 1.1068 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 5 4 4 4 7 7 20 4 4 4 8 8 22 5 5 8 6 6 7 1 1 14 7 7 12 8 8 13 10 10 13 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 18 18 18 32 32 33 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 4 9 4 9 9 5 6 6 7 20 21 20 21 21 8 22 23 22 23 23 8 10 10 7 11 11 14 15 15 12 24 24 13 25 25 13 26 26 12 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 19 19 32 33 34 33 34 34 122.6902 104.3383 106.0826 104.5834 107.3489 111.7577 109.8243 108.5494 106.5748 105.585 106.3554 111.5358 111.7346 114.6759 106.7149 105.6818 109.2727 106.7161 115.279 112.3791 107.1746 109.0995 130.1033 120.7842 109.3449 129.9744 120.6795 118.7874 117.8337 123.3405 118.7059 121.0315 120.2617 118.7405 120.9049 120.3544 120.5544 119.7792 119.6664 120.534 119.783 119.6829 117.7564 120.7513 121.4809 117.7684 120.2233 121.9759 121.2444 119.2293 119.5262 121.1673 119.2777 119.5535 118.7194 120.3557 120.9122 111.6866 111.4165 110.8776 108.0611 107.5283 107.0626 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 6 6 6 1 1 1 5 5 5 4 4 20 20 21 21 4 4 22 22 23 23 5 5 10 10 5 5 8 8 6 6 7 7 1 1 15 15 1 1 14 14 7 7 24 24 8 8 25 25 10 10 26 26 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 5 6 5 6 5 6 14 15 14 15 14 15 7 20 21 7 20 21 8 22 23 8 22 23 8 10 8 10 8 10 7 11 7 11 7 11 6 11 6 11 12 24 12 24 13 25 13 25 16 28 16 28 17 29 17 29 13 26 13 26 12 27 12 27 11 27 11 27 18 30 18 30 18 31 18 31 17 19 17 19 16 19 16 19 32 33 34 32 33 -86.3921 157.4516 143.6278 27.4715 27.8051 -88.3512 -162.6255 15.1985 -29.8637 147.9603 84.26 -97.916 -98.4789 142.6715 26.6922 18.9159 -99.9336 144.0871 99.7552 -24.858 -140.4289 -18.4805 -143.0938 101.3353 -12.2886 169.0401 102.9195 -75.7517 -135.487 45.8417 11.1301 -169.2832 131.9081 -48.5052 -104.8894 74.6972 0.749 -178.8827 179.566 -0.0657 178.898 -1.445 0.3596 -179.9834 -179.7916 0.3819 -0.2451 179.9284 178.2752 -0.5152 0.5786 -178.2117 -178.3739 -0.405 -0.6568 177.3122 -0.3447 179.6199 179.9955 -0.0398 0.2587 -179.6648 -179.9138 0.1627 0.0367 179.9603 -179.928 -0.0044 -0.0694 -179.938 178.7117 -1.157 0.228 179.7787 -177.7031 1.8477 -0.3244 -179.0425 179.5439 0.8257 0.2425 178.9532 -179.3071 -0.5963 -167.8044 -46.8489 72.29 13.5059 134.4614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.2309999999999 AuxInfo=1/0/N:19,12,13,10,11,16,17,14,15,5,6,18,7,8,9,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s1;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s18;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446758 0.000000 1.451744 2.519971 0.000000 1.728257 2.561335 2.531893 0.000000 2.783920 3.320987 3.880575 1.500832 0.000000 2.758942 3.873465 2.838694 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0.75676 0.76326 0.46167 0.43449 0.19882 1.13252 0.85904 0.95780 1.01582 1.19071 1.15619 1.06691 0.41695 0.39719 0.34936 1.13253 0.85907 0.95605 1.02279 1.22557 1.21161 0.97556 0.44999 0.44275 0.28424 1.15947 0.83073 0.82413 0.82735 0.88376 1.17140 0.94764 0.15223 0.42625 0.17297 1.17429 0.81411 0.72844 0.68989 0.92253 0.85317 0.87107 0.18314 0.13738 0.12199 1.17429 0.81415 0.72774 0.68583 0.86627 0.92127 0.85890 0.15840 0.14315 0.13640 1.17436 0.81383 0.75858 0.38888 0.82843 0.88938 0.88895 0.09136 -0.02431 -0.09580 1.17436 0.81384 0.75781 0.39581 0.83863 0.86541 0.90344 0.08706 -0.00886 -0.09252 1.17420 0.81383 0.74473 0.54857 0.87419 0.87325 0.93456 0.15362 -0.04498 0.08143 1.17434 0.81405 0.75057 0.53726 0.83011 0.88430 0.92398 0.16815 0.11014 0.20855 1.17434 0.81406 0.75034 0.53605 0.83036 0.88318 0.92497 0.16397 0.11805 0.20658 1.17439 0.81415 0.75620 0.50890 0.82423 0.89535 0.90043 0.16735 0.17621 0.01055 1.17439 0.81415 0.75637 0.50912 0.83018 0.88103 0.90820 0.20704 0.09201 0.05361 1.17436 0.81398 0.75548 0.52177 0.82160 0.89990 0.90127 0.19025 -0.03501 0.14823 1.17438 0.81399 0.75435 0.53578 0.80046 0.92430 0.89514 0.11565 0.08362 0.15455 1.17435 0.81402 0.75184 0.54858 0.82289 0.90989 0.89912 0.14562 0.14510 0.14831 1.17436 0.81403 0.75270 0.54218 0.83046 0.89852 0.90019 0.22811 0.09617 0.17339 1.17442 0.81400 0.76470 0.36636 0.80121 0.89596 0.88357 0.06225 -0.09432 -0.15242 1.17415 0.81431 0.72415 0.72712 0.92329 0.89072 0.93953 0.21368 0.15529 0.25432 0.50690 0.23419 0.50934 0.24423 0.50227 0.23087 0.50729 0.23633 0.51945 0.23335 0.51910 0.23094 0.51895 0.24917 0.51887 0.24870 0.51241 0.23216 0.50722 0.20216 0.51761 0.23406 0.51793 0.23146 0.51251 0.25625 0.50994 0.25580 0.50761 0.24902 -1.0699 7.2116 -0.4166 7.3025 -110.5999 -129.8842 -113.1001 12.8295 -6.1254 -0.4271 7.2615 -12.0228 4.7613 12.8295 -6.1254 -0.4271 -15.2640 115.9639 -14.9906 -32.5888 57.9569 -3.5601 -23.4416 29.2540 0.3683 3.2916 -4041.2385 -2487.2736 -753.8405 -28.0071 71.6924 57.5057 6.6080 146.3043 34.8844 -967.1953 -736.2939 -557.6619 1.1871 69.9203 10.7520 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 0 258.2309999999999 AuxInfo=1/0/N:19,12,13,10,11,16,17,14,15,5,6,18,7,8,9,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s1;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s18;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622966 0.000000 1.634435 2.858452 0.000000 1.978913 2.853217 2.866399 0.000000 2.869287 3.547997 4.071714 1.512251 0.000000 2.843360 4.104204 2.961285 1.507031 2.420392 0.000000 3.625318 4.718564 4.454498 2.417176 1.522673 2.399519 0.000000 3.618354 4.979187 3.913230 2.414329 2.396135 1.522364 1.417794 0.000000 1.897865 2.818238 2.850123 3.209726 3.302193 3.873057 3.597104 3.924540 0.000000 4.792108 5.833046 5.647966 3.794843 2.657199 3.739203 1.407501 2.456392 4.286971 0.000000 4.781857 6.255015 4.772440 3.792099 3.736565 2.656095 2.455664 1.408133 4.830749 2.856641 0.000000 5.715680 6.950977 6.267734 4.785103 3.900727 4.318364 2.430176 2.813967 5.119148 1.417215 2.460436 0.000000 5.711755 7.130850 5.896271 4.784245 4.317205 3.900780 2.813185 2.431301 5.354210 2.460537 1.417387 1.416087 0.000000 2.853787 4.093694 3.161178 3.922306 4.007023 4.081495 3.756650 3.813299 1.405003 4.226517 4.326409 4.680172 4.725625 0.000000 2.839074 3.042037 4.062491 4.043614 3.789539 4.990125 4.292981 4.967392 1.403779 4.749466 5.927598 5.737195 6.257437 2.472378 0.000000 4.163019 5.206045 4.534691 5.175524 4.974490 5.343309 4.557147 4.805562 2.410284 4.618026 5.098723 4.905718 5.136704 1.410515 2.834468 0.000000 4.156099 4.439910 5.199221 5.269317 4.804525 6.060116 5.004386 5.755551 2.412201 5.095552 6.499193 5.911536 6.558867 2.835759 1.413797 2.444484 0.000000 4.699908 5.367696 5.411417 5.760607 5.332051 6.227151 5.134018 5.702957 2.802491 5.045028 6.152991 5.534078 6.064736 2.468158 2.467825 1.421869 1.419285 0.000000 6.217205 6.831757 6.873029 7.225058 6.678359 7.633216 6.348755 6.959821 4.320032 5.999932 7.236216 6.303250 6.917200 3.854414 3.859696 2.550693 2.555530 1.517650 0.000000 3.738118 4.126507 4.928377 2.111794 1.108470 2.971446 2.190269 3.036102 4.353499 3.120595 4.318964 4.373512 4.852626 5.114081 4.695134 6.049062 5.704720 6.323129 7.621624 0.000000 2.793933 3.160866 4.264517 2.176079 1.105172 3.325773 2.223744 3.273363 2.837886 3.002917 4.543822 4.345159 4.964592 3.776793 2.948343 4.591256 3.947479 4.679605 6.005879 1.776170 0.000000 2.704501 4.098562 2.211608 2.145196 3.305983 1.108243 3.265300 2.233095 3.822515 4.536432 3.024445 4.966145 4.358647 3.873405 5.095856 5.209271 6.164850 6.231657 7.649408 3.977911 4.036832 0.000000 3.707784 4.745404 3.748262 2.112214 2.988098 1.108675 3.061589 2.198172 4.927212 4.346356 3.122338 4.873932 4.384560 5.189827 5.980829 6.446613 7.093940 7.312865 8.713417 3.160762 4.004082 1.784092 0.000000 5.232257 6.037933 6.306656 4.333449 2.962061 4.582565 2.184642 3.454442 4.564643 1.095977 3.952607 2.185216 3.453240 4.677949 4.700426 4.885823 4.906386 5.003135 5.835148 3.268360 2.986441 5.415535 5.173268 0.000000 5.215009 6.742380 4.862653 4.327775 4.578190 2.957711 3.453094 2.183796 5.440625 3.952518 1.095882 3.453739 2.186285 4.837480 6.657875 5.669272 7.269406 6.853722 7.936678 5.140300 5.427871 3.019337 3.254425 5.048480 0.000000 6.678663 7.862551 7.273158 5.819253 4.820829 5.412729 3.425369 3.909714 5.892400 2.179873 3.449132 1.095790 2.177640 5.389835 6.360593 5.359191 6.323298 5.847047 6.374708 5.228621 5.138922 6.049573 5.951213 2.513770 4.353535 0.000000 6.672600 8.141939 6.701982 5.817897 5.411504 4.820250 3.908918 3.426417 6.250366 3.449250 2.180057 2.177807 1.095776 5.459328 7.174732 5.728608 7.364796 6.712509 7.414286 5.928302 6.049181 5.156657 5.235808 4.352779 2.515485 2.501074 0.000000 2.967927 4.442962 2.752668 3.854508 4.203073 3.633616 3.780282 3.427315 2.178184 4.383254 3.752018 4.626746 4.343369 1.094488 3.457128 2.190853 3.929935 3.466111 4.740086 5.292934 4.250104 3.221475 4.710751 5.052648 4.057253 5.424815 4.993802 0.000000 2.933989 2.545237 4.351320 4.067372 3.836762 5.261460 4.684127 5.440133 2.172078 5.250609 6.556721 6.394097 6.966627 3.454064 1.095221 3.928880 2.199614 3.469348 4.752849 4.565169 2.881861 5.441592 6.141134 5.101471 7.299140 7.045207 7.946280 4.345016 0.000000 5.021797 6.189022 5.140484 5.928148 5.752993 5.855339 5.100306 5.178407 3.405956 5.020225 5.176914 5.000028 5.079027 2.168244 3.930666 1.096209 3.438713 2.181668 2.752209 6.823503 5.495679 5.647976 6.937157 5.377444 5.635607 5.342976 5.472932 2.517537 5.024959 0.000000 5.010379 5.014688 6.156746 6.073244 5.491130 6.987123 5.799481 6.683312 3.407534 5.785994 7.463015 6.661671 7.442929 3.931701 2.171517 3.439075 1.095968 2.179441 2.761637 6.275258 4.520867 7.156687 7.981923 5.413593 8.281539 6.972362 8.250730 5.025803 2.530085 4.346351 0.000000 6.709015 7.112815 7.550857 7.670122 6.992613 8.236257 6.794974 7.575864 4.842491 6.379816 7.955586 6.812699 7.590509 4.642951 4.082726 3.464703 2.674304 2.181101 1.103052 7.847749 6.200306 8.347110 9.289965 6.030351 8.735503 6.815844 8.138877 5.614225 4.794968 3.810290 2.429409 0.000000 6.711855 7.498183 7.301994 7.501909 6.865217 7.742956 6.299836 6.879081 4.837892 5.754766 6.962286 5.836116 6.455757 4.158466 4.568176 2.793757 3.364424 2.179182 1.104955 7.790333 6.308772 7.803243 8.800882 5.616271 7.662006 5.760280 6.828809 4.905101 5.515590 2.659917 3.652234 1.787007 0.000000 6.674309 7.273944 7.145482 7.883349 7.498024 8.246127 7.191982 7.666428 4.817587 6.940399 7.896095 7.179067 7.653343 4.258247 4.436313 2.953512 3.199891 2.173836 1.106822 8.486486 6.843787 8.128010 9.346958 6.859836 8.493672 7.280473 8.088805 5.054652 5.319433 2.964542 3.389035 1.782464 1.778671 0.000000 0.4116003 0.3304603 0.2242806 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= 222 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 10038 LenP2D= 32279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.80D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1181.92708579725 -1181.88646078985 0.040625007394 -1182.30191306280 -0.415452272943 -1182.39041719178 -0.088504128983 -1182.49905502727 -0.108637835488 -1182.50502288501 -0.005967857742 -1182.50582136208 -0.000798477074 -1182.50620843310 -0.000387071021 -1182.50621956572 -0.000011132622 -1182.50622209698 -0.000002531257 -1182.50629129156 -0.000069194582 -1182.50629186609 -0.000000574525 -1182.50629176042 0.000000105665 -1182.50629189630 -0.000000135872 -1182.50629189940 -0.000000003109 -1182.50629189972 -0.000000000317 -1182.50629189981 -0.000000000088 -1182.50629189979 0.000000000018 -1182.50629190 18 1.179393152456e+03 -5.932513700295e+03 1.990289691424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.20949290e-01 2.83727990e+00 -1.63911478e-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 16 8 8 7 6 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 -0.057118181 0.093573176 -0.021120761 0.065414829 -0.099431073 -0.137260797 0.008475183 -0.060359672 0.169801393 -0.043715280 0.018347101 -0.000929486 -0.003018802 -0.011753729 -0.014611916 -0.004618326 -0.014773581 0.005116092 0.006620129 -0.012764980 0.010125774 0.011517327 -0.005050218 -0.013436752 0.027544514 0.051474779 -0.004374589 -0.002999294 0.007640314 -0.005494207 -0.006158646 0.002887479 0.007607860 -0.001721513 0.008731106 -0.009416292 -0.006222656 0.001396891 0.011206135 -0.009846876 -0.002676936 0.013780110 0.001390266 -0.013162236 -0.014360652 -0.000326517 -0.000721768 0.000675487 0.000795507 0.002035373 0.000770313 0.002484867 0.005645748 -0.002958513 0.006403776 0.012177948 -0.000577289 0.003181615 0.004403960 0.001751773 0.001573085 -0.001968883 0.001532131 0.001166777 -0.001621090 -0.005186656 0.002723289 0.003635150 0.002238232 0.001271000 0.002254363 -0.005603303 -0.001182825 -0.001788107 0.005483130 -0.002179355 0.004166912 -0.000912224 -0.002834057 0.002953622 0.002356647 -0.000391666 -0.001234252 0.000777801 -0.001241003 -0.000806715 0.001934833 -0.000777355 0.003189381 0.003421243 0.002494703 0.001475857 -0.003504306 0.001085761 -0.001059173 -0.003374578 -0.002444581 0.002285629 0.001866938 0.002654304 0.000897624 0.002676427 0.169801393 0.029160404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.57819643177 -1182.57845335027 -0.000256918499 -1182.57845060476 0.000002745516 -1182.57845481737 -0.000004212615 -1182.57845573556 -0.000000918184 -1182.57845424387 0.000001491685 -1182.57845634644 -0.000002102571 -1182.57845660543 -0.000000258991 -1182.57845671972 -0.000000114290 -1182.57845674055 -0.000000020825 -1182.57845674190 -0.000000001349 -1182.57845674218 -0.000000000286 -1182.57845674217 0.000000000014 -1182.57845674220 -0.000000000034 -1182.57845674 14 1.177584679828e+03 -5.877845772899e+03 1.964570839095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 -88.284197 -18.763669 -18.760426 -14.039518 -9.959315 -9.947848 -9.943040 -9.937988 -9.936930 -9.936229 -9.929791 -9.929193 -9.924948 -9.924043 -9.919927 -9.919209 -9.918347 -9.918054 -9.910296 -7.875875 -5.896070 -5.893722 -5.892826 -0.965641 -0.876592 -0.861760 -0.809198 -0.782200 -0.733147 -0.703597 -0.702919 -0.693882 -0.661365 -0.655179 -0.614678 -0.576557 -0.572312 -0.548912 -0.537162 -0.536117 -0.487344 -0.470413 -0.461305 -0.443231 -0.429521 -0.423580 -0.415592 -0.405953 -0.402006 -0.400238 -0.392850 -0.391077 -0.387530 -0.380960 -0.373507 -0.359612 -0.357536 -0.343018 -0.338070 -0.324498 -0.323233 -0.321400 -0.308951 -0.260387 -0.253302 -0.249256 -0.240816 -0.236853 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2.279554 2.574777 2.759567 2.769897 2.838939 2.966644 2.938297 2.963341 2.805129 2.888593 2.898569 2.931201 2.975671 3.142984 3.060865 2.909228 3.043095 2.970743 2.986855 2.604276 2.730980 2.673123 2.663739 2.735525 2.728819 2.617705 2.870492 2.887298 2.890253 2.622571 3.237774 3.055978 2.981495 3.628077 3.511618 3.736901 3.188637 4.657086 13.882026 13.807326 13.877073 29.750261 57.408129 57.408452 57.410623 57.410308 57.407809 57.404973 57.402335 57.393454 57.410832 57.384398 57.389131 57.394529 57.396815 57.383781 57.384803 80.069965 105.855508 105.852058 495.401867 1.177584679828D+03 PT5038.700S 2018-02-20T14:54:37.000+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 S O O N C 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 1.142492 -0.542480 -0.560155 -0.395941 -0.496010 -0.486397 0.286325 0.265020 -0.153412 -0.401445 -0.401875 -0.227754 -0.226108 -0.191824 -0.252211 -0.359734 -0.410110 0.484277 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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 -88.28420 -18.76367 -18.76043 -14.03952 -9.95932 -9.94785 -9.94304 -9.93799 -9.93693 -9.93623 -9.92979 -9.92919 -9.92495 -9.92404 -9.91993 -9.91921 -9.91835 -9.91805 -9.91030 -7.87588 -5.89607 -5.89372 -5.89283 -0.96564 -0.87659 -0.86176 -0.80920 -0.78220 -0.73315 -0.70360 -0.70292 -0.69388 -0.66136 -0.65518 -0.61468 -0.57656 -0.57231 -0.54891 -0.53716 -0.53612 -0.48734 -0.47041 -0.46131 -0.44323 -0.42952 -0.42358 -0.41559 -0.40595 -0.40201 -0.40024 -0.39285 -0.39108 -0.38753 -0.38096 -0.37351 -0.35961 -0.35754 -0.34302 -0.33807 -0.32450 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-0.00951 -0.00066 0.00339 -0.00091 -0.00925 -0.00475 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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 0.74107 1.22731 0.97852 1.00459 1.14255 0.59836 1.79749 1.79693 1.79584 0.21010 0.20933 0.20819 0.69366 0.69729 0.69634 0.52005 0.45737 0.27289 1.13287 0.85888 0.98136 1.01611 1.12034 1.12815 1.01195 0.43471 0.43880 0.40039 1.13286 0.85891 0.97893 1.01812 1.20724 1.22697 0.82557 0.49157 0.50356 0.29420 1.16006 0.83008 0.88064 0.87384 0.78855 1.11663 0.90391 0.17945 0.35974 0.10505 1.17430 0.81407 0.72929 0.70156 0.94132 0.83142 0.87516 0.24597 0.14554 0.11706 1.17428 0.81410 0.72815 0.70410 0.88216 0.89826 0.87495 0.19145 0.13225 0.16538 1.17439 0.81386 0.75607 0.41298 0.80080 0.90724 0.88309 0.14544 -0.07542 -0.10099 1.17440 0.81386 0.75579 0.42032 0.80441 0.88516 0.90023 0.14152 -0.04570 -0.10945 1.17446 0.81386 0.74660 0.60297 0.84429 0.79719 0.92474 0.16826 -0.01454 0.03697 1.17438 0.81407 0.75041 0.55164 0.79689 0.90168 0.91718 0.21028 0.07693 0.20092 1.17438 0.81408 0.75018 0.55372 0.79623 0.90175 0.91757 0.21083 0.08103 0.19905 1.17442 0.81418 0.75614 0.52373 0.78713 0.92266 0.89098 0.19520 0.15239 0.00621 1.17443 0.81418 0.75621 0.52393 0.79163 0.90697 0.90155 0.22719 0.06220 0.06475 1.17439 0.81402 0.75688 0.53304 0.81294 0.89369 0.90556 0.19758 -0.02800 0.15772 1.17439 0.81403 0.75543 0.53889 0.79510 0.92371 0.89360 0.13691 0.08085 0.13765 1.17439 0.81405 0.75266 0.55935 0.81052 0.90410 0.89555 0.16049 0.13473 0.13645 1.17440 0.81405 0.75313 0.55471 0.81750 0.89147 0.89857 0.23419 0.08049 0.17736 1.17446 0.81404 0.76260 0.38994 0.79098 0.89062 0.87777 0.08266 -0.09496 -0.13852 1.17419 0.81433 0.72337 0.73393 0.92032 0.87800 0.93646 0.21592 0.15341 0.25017 0.50582 0.22329 0.50974 0.22982 0.49857 0.20334 0.50561 0.23095 0.51532 0.24355 0.51502 0.23888 0.51568 0.25626 0.51560 0.25520 0.50831 0.21822 0.50621 0.19869 0.51416 0.24346 0.51460 0.24132 0.51050 0.26100 0.50785 0.25952 0.50571 0.25146 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 S O O N C 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 0.952131 -0.523561 -0.537927 -0.197939 -0.575692 -0.565079 0.282535 0.259475 -0.094804 -0.394386 -0.398801 -0.223039 -0.223013 -0.217814 -0.250580 -0.342287 -0.395877 0.450408 -0.800093 0.270887 0.260441 0.298096 0.263439 0.241128 0.246100 0.228057 0.229204 0.273470 0.295106 0.242376 0.244077 0.228503 0.232633 0.242827 0.00000 -6.55516482e-01 2.98742370e+00 -3.77686489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6662 7.5933 -0.9600 7.8330 -113.4926 -129.6148 -113.5553 15.2091 -6.3830 1.2210 5.3950 -10.7272 5.3322 15.2091 -6.3830 1.2210 -19.1372 142.8780 -29.7291 -36.8020 47.6413 -5.3577 -23.7784 32.4314 0.0562 -0.5725 -3506.8455 -2851.1301 -805.7309 -47.5785 77.3335 -23.7722 4.8833 122.6042 54.0460 -941.1742 -649.4827 -619.9942 2.7928 51.5587 -17.4459 0 -1182.5784567 4.701E-9 4.838E-5 4.0110473,-7.975431,3.9643836,11.3076216,-4.7455757,0.9077973 C01 [X(C15H15N1O2S1)] -0.6555165 2.9874237 -0.3776865 @ 0.000096269 0.000030627 -0.000304804 -0.000085616 0.000087059 0.000138725 -0.000009818 -0.000049223 0.000154291 0.000080359 -0.000013590 -0.000070187 0.000014942 0.000032633 -0.000009978 -0.000055575 -0.000040474 0.000089929 -0.000036966 -0.000003642 0.000007472 -0.000013140 0.000012352 -0.000037185 -0.000076589 -0.000153112 0.000006375 0.000012523 0.000009056 0.000019872 0.000018416 0.000009578 0.000002350 -0.000000384 0.000014223 -0.000003082 0.000008257 0.000004532 0.000008653 0.000020839 0.000049562 0.000013991 0.000023525 0.000043351 -0.000027112 -0.000010242 -0.000034523 -0.000016518 -0.000018964 -0.000029111 0.000017468 0.000008510 0.000013840 0.000003076 0.000017367 0.000033448 -0.000014279 -0.000007684 -0.000011101 0.000015571 -0.000002859 -0.000006705 0.000012595 -0.000003365 0.000036104 0.000001474 0.000020153 0.000018539 -0.000010320 -0.000002736 -0.000000539 -0.000006309 -0.000012037 0.000004728 0.000002923 0.000007562 0.000003032 -0.000001528 0.000002377 0.000001952 0.000007275 -0.000000012 -0.000007110 -0.000002267 -0.000002257 -0.000007847 0.000003941 0.000000024 0.000000188 0.000005835 0.000002684 -0.000005722 -0.000010485 -0.000002221 -0.000017419 -0.000002478 0.000004261 -0.000012377 0.000005860 0.000002394 -0.000012309 -0.000001143 258.2309999999999 AuxInfo=1/0/N:19,12,13,10,11,16,17,14,15,5,6,18,7,8,9,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s1;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s18;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259899 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2309999999999 0 1 AuxInfo=1/0/N:19,12,13,10,11,16,17,14,15,5,6,18,7,8,9,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s1;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s18;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-332.inp" -scrdir="/scratch/" chk=000259899-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259899 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 32 16 16 14 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 0 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 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| 0.000320 0.000092 0.069881 0.029619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.518627e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.1118365197 228 528 228 72 72 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 34 34 34 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 0 258.2309999999999 AuxInfo=1/0/N:19,12,13,10,11,16,17,14,15,5,6,18,7,8,9,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s1;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s18;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622965 0.000000 1.634435 2.858451 0.000000 1.978913 2.853217 2.866399 0.000000 2.869288 3.547998 4.071714 1.512252 0.000000 2.843361 4.104204 2.961285 1.507030 2.420392 0.000000 3.625319 4.718564 4.454498 2.417176 1.522673 2.399519 0.000000 3.618354 4.979187 3.913230 2.414328 2.396134 1.522364 1.417794 0.000000 1.897865 2.818238 2.850123 3.209725 3.302193 3.873057 3.597104 3.924540 0.000000 4.792108 5.833046 5.647967 3.794843 2.657198 3.739203 1.407500 2.456392 4.286971 0.000000 4.781857 6.255014 4.772441 3.792099 3.736564 2.656095 2.455664 1.408133 4.830749 2.856640 0.000000 5.715680 6.950977 6.267734 4.785102 3.900726 4.318363 2.430175 2.813967 5.119148 1.417215 2.460435 0.000000 5.711755 7.130850 5.896271 4.784244 4.317204 3.900779 2.813185 2.431301 5.354209 2.460537 1.417386 1.416087 0.000000 2.853787 4.093693 3.161178 3.922305 4.007023 4.081495 3.756650 3.813299 1.405003 4.226517 4.326409 4.680172 4.725625 0.000000 2.839074 3.042037 4.062491 4.043614 3.789539 4.990126 4.292982 4.967392 1.403780 4.749466 5.927598 5.737195 6.257438 2.472378 0.000000 4.163019 5.206045 4.534692 5.175524 4.974490 5.343309 4.557147 4.805562 2.410285 4.618026 5.098722 4.905718 5.136704 1.410516 2.834468 0.000000 4.156098 4.439909 5.199221 5.269316 4.804525 6.060115 5.004385 5.755550 2.412201 5.095552 6.499192 5.911536 6.558867 2.835759 1.413796 2.444484 0.000000 4.699908 5.367697 5.411417 5.760607 5.332052 6.227152 5.134018 5.702957 2.802492 5.045028 6.152990 5.534078 6.064736 2.468158 2.467825 1.421869 1.419286 0.000000 6.217204 6.831757 6.873028 7.225057 6.678358 7.633215 6.348754 6.959821 4.320031 5.999931 7.236215 6.303250 6.917199 3.854414 3.859695 2.550692 2.555530 1.517649 0.000000 3.738119 4.126507 4.928378 2.111795 1.108471 2.971446 2.190270 3.036102 4.353499 3.120595 4.318964 4.373512 4.852626 5.114082 4.695135 6.049062 5.704720 6.323129 7.621624 0.000000 2.793933 3.160866 4.264516 2.176078 1.105172 3.325772 2.223744 3.273363 2.837886 3.002917 4.543821 4.345159 4.964592 3.776793 2.948343 4.591256 3.947479 4.679605 6.005879 1.776170 0.000000 2.704502 4.098561 2.211608 2.145195 3.305982 1.108243 3.265300 2.233095 3.822515 4.536432 3.024445 4.966145 4.358647 3.873405 5.095857 5.209272 6.164850 6.231658 7.649408 3.977911 4.036832 0.000000 3.707785 4.745404 3.748263 2.112214 2.988098 1.108675 3.061590 2.198172 4.927212 4.346356 3.122338 4.873932 4.384559 5.189827 5.980830 6.446613 7.093939 7.312865 8.713416 3.160763 4.004082 1.784091 0.000000 5.232257 6.037932 6.306656 4.333448 2.962060 4.582565 2.184641 3.454442 4.564643 1.095976 3.952607 2.185216 3.453240 4.677949 4.700425 4.885822 4.906386 5.003135 5.835148 3.268360 2.986441 5.415535 5.173268 0.000000 5.215009 6.742379 4.862653 4.327774 4.578189 2.957711 3.453094 2.183796 5.440624 3.952518 1.095882 3.453738 2.186284 4.837479 6.657875 5.669271 7.269405 6.853721 7.936677 5.140301 5.427870 3.019337 3.254425 5.048479 0.000000 6.678663 7.862551 7.273158 5.819252 4.820828 5.412729 3.425369 3.909714 5.892400 2.179873 3.449132 1.095790 2.177640 5.389835 6.360593 5.359191 6.323298 5.847047 6.374708 5.228621 5.138922 6.049573 5.951212 2.513771 4.353534 0.000000 6.672600 8.141938 6.701982 5.817896 5.411503 4.820250 3.908918 3.426418 6.250366 3.449250 2.180057 2.177807 1.095776 5.459329 7.174732 5.728608 7.364796 6.712509 7.414285 5.928303 6.049181 5.156657 5.235808 4.352779 2.515485 2.501074 0.000000 2.967927 4.442962 2.752668 3.854508 4.203073 3.633617 3.780282 3.427315 2.178184 4.383254 3.752018 4.626747 4.343370 1.094488 3.457128 2.190853 3.929935 3.466110 4.740085 5.292934 4.250104 3.221476 4.710751 5.052648 4.057253 5.424815 4.993802 0.000000 2.933989 2.545237 4.351320 4.067372 3.836762 5.261460 4.684126 5.440133 2.172078 5.250608 6.556720 6.394097 6.966626 3.454063 1.095221 3.928880 2.199613 3.469349 4.752848 4.565169 2.881860 5.441592 6.141134 5.101470 7.299139 7.045206 7.946279 4.345016 0.000000 5.021797 6.189022 5.140484 5.928147 5.752993 5.855339 5.100306 5.178407 3.405955 5.020225 5.176914 5.000029 5.079027 2.168244 3.930665 1.096208 3.438712 2.181667 2.752208 6.823503 5.495679 5.647977 6.937157 5.377443 5.635607 5.342976 5.472932 2.517537 5.024958 0.000000 5.010378 5.014689 6.156746 6.073244 5.491130 6.987123 5.799481 6.683312 3.407535 5.785994 7.463014 6.661671 7.442929 3.931701 2.171517 3.439075 1.095968 2.179441 2.761636 6.275259 4.520867 7.156687 7.981923 5.413593 8.281538 6.972362 8.250730 5.025802 2.530086 4.346350 0.000000 6.709014 7.112814 7.550856 7.670122 6.992613 8.236257 6.794973 7.575864 4.842491 6.379816 7.955586 6.812700 7.590509 4.642951 4.082725 3.464703 2.674304 2.181101 1.103052 7.847749 6.200306 8.347110 9.289965 6.030351 8.735502 6.815844 8.138877 5.614224 4.794968 3.810289 2.429408 0.000000 6.711855 7.498183 7.301995 7.501909 6.865217 7.742957 6.299836 6.879082 4.837892 5.754766 6.962286 5.836116 6.455758 4.158466 4.568176 2.793758 3.364425 2.179182 1.104955 7.790333 6.308773 7.803244 8.800882 5.616271 7.662005 5.760280 6.828809 4.905101 5.515590 2.659918 3.652234 1.787007 0.000000 6.674309 7.273944 7.145482 7.883349 7.498024 8.246127 7.191982 7.666429 4.817587 6.940399 7.896095 7.179068 7.653343 4.258247 4.436313 2.953512 3.199891 2.173835 1.106822 8.486487 6.843787 8.128010 9.346958 6.859836 8.493672 7.280473 8.088805 5.054652 5.319432 2.964542 3.389034 1.782464 1.778671 0.000000 C15H15NO2S 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 0 258.2309999999999 AuxInfo=1/0/N:19,12,13,10,11,16,17,14,15,5,6,18,7,8,9,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:34SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s1;s7;s8;s10;s11s12;s9;s9;s14;s15;s16s17;s18;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4116003 0.3304603 0.2242806 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= 11026 NPrTT= 55721 LenC2= 10038 LenP2D= 32279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.80D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1181.95995233744 -1181.45670010891 0.503252228534 -1181.99816938464 -0.541469275731 -1182.37178877877 -0.373619394134 -1182.51590119609 -0.144112417317 -1182.56202305132 -0.046121855232 -1182.56811043457 -0.006087383244 -1182.57784668607 -0.009736251505 -1182.57849090669 -0.000644220615 -1182.57857331549 -0.000082408804 -1182.57857721571 -0.000003900218 -1182.57838874338 0.000188472327 -1182.57838829582 0.000000447566 -1182.57838916771 -0.000000871895 -1182.57839042322 -0.000001255508 -1182.57839065265 -0.000000229427 -1182.57839065820 -0.000000005558 -1182.57839065957 -0.000000001367 -1182.57839065999 -0.000000000419 -1182.57839065998 0.000000000008 -1182.57839066004 -0.000000000056 -1182.57839066 21 1.177585004528e+03 -5.877846357567e+03 1.964571125859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789158. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.26D+02 1.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.58D+02 4.10D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.08D-01 1.18D-01. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.54D-04 2.26D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 9.96D-08 1.90D-05. 9 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.71D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.89D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.285 -16.769 208.928 -23.238 -11.684 165.472 370.636 -31.698 420.050 -78.936 -42.304 418.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2945.600S 2018-02-20T15:07:05.000+01:00 -88.28419 -18.76366 -18.76041 -14.03951 -9.95932 -9.94784 -9.94304 -9.93798 -9.93693 -9.93623 -9.92980 -9.92918 -9.92496 -9.92404 -9.91993 -9.91921 -9.91834 -9.91805 -9.91030 -7.87587 -5.89606 -5.89371 -5.89282 -0.96563 -0.87658 -0.86175 -0.80917 -0.78220 -0.73315 -0.70360 -0.70293 -0.69388 -0.66136 -0.65518 -0.61468 -0.57656 -0.57231 -0.54891 -0.53716 -0.53611 -0.48732 -0.47041 -0.46130 -0.44324 -0.42952 -0.42358 -0.41559 -0.40596 -0.40202 -0.40023 -0.39285 -0.39108 -0.38753 -0.38096 -0.37351 -0.35961 -0.35754 -0.34303 -0.33807 -0.32450 -0.32324 -0.32140 -0.30895 -0.26038 -0.25331 -0.24925 -0.24081 -0.23684 -0.23474 -0.23361 -0.22488 -0.21289 -0.10108 -0.07626 -0.06405 -0.05099 -0.04660 -0.01967 0.00013 0.01905 0.06626 0.06898 0.07775 0.08092 0.09228 0.09666 0.10006 0.11649 0.11865 0.12390 0.12856 0.13677 0.14004 0.14128 0.14686 0.15085 0.15807 0.16246 0.17032 0.17689 0.17990 0.18804 0.19803 0.20632 0.21159 0.22403 0.22753 0.23837 0.24356 0.24950 0.26565 0.27410 0.28952 0.29160 0.29527 0.30014 0.30399 0.31028 0.32325 0.32738 0.33501 0.33793 0.35107 0.35148 0.35503 0.36043 0.36941 0.37269 0.37692 0.38845 0.39067 0.39257 0.39750 0.40684 0.41103 0.41532 0.42760 0.43324 0.43846 0.45000 0.46710 0.46985 0.48078 0.49200 0.50440 0.51397 0.52095 0.53847 0.56300 0.57674 0.59150 0.60217 0.60294 0.60839 0.61509 0.61927 0.63628 0.64282 0.66155 0.66987 0.68736 0.69985 0.70743 0.71270 0.72927 0.75321 0.76861 0.78278 0.79526 0.81836 0.85514 0.86247 0.88414 0.89939 0.90938 0.91546 0.93619 0.94385 0.96333 0.97895 0.98538 0.99306 1.01601 1.01809 1.02182 1.03281 1.05529 1.08643 1.11025 1.11689 1.14818 1.17518 1.18304 1.19075 1.21224 1.24912 1.26097 1.29641 1.34120 1.35579 1.42658 1.44919 1.46158 1.46613 1.59430 5.08969 5.12561 5.16740 7.40541 22.28079 22.29063 22.50994 22.52087 22.55087 22.57062 22.59479 22.60470 22.62193 22.63661 22.67514 22.67735 22.68814 22.76157 22.78157 31.48002 41.43246 41.45675 191.64741 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 S O O N C 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 0.952168 -0.523626 -0.537937 -0.197948 -0.575552 -0.565007 0.282442 0.259369 -0.094627 -0.394396 -0.398746 -0.223055 -0.222924 -0.217822 -0.250783 -0.342117 -0.395782 0.450274 -0.800117 0.270872 0.260415 0.298067 0.263418 0.241135 0.246117 0.228062 0.229177 0.273424 0.295094 0.242361 0.244075 0.228508 0.232631 0.242829 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 S O O N C C C C C C C C C C C C C C C 0.952168 -0.523626 -0.537937 -0.197948 -0.044265 -0.003523 0.282442 0.259369 -0.094627 -0.153260 -0.152628 0.005007 0.006254 0.055603 0.044310 -0.099756 -0.151707 0.450274 -0.096149 0.00000 -4.87502866e-01 3.01097105e+00 4.40451647e-01 2.03285395e+02 -1.67688061e+01 2.08928376e+02 -2.32379691e+01 -1.16839763e+01 1.65471731e+02 -18.4002 -10.1201 -0.0015 -0.0006 0.0011 2.0687 4.3745 11.0165 28.0689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.1461 7.5580 27.6687 54.2321 61.5830 109.6140 121.0769 140.3348 202.3682 215.0730 222.9823 258.9539 272.5808 284.1245 316.4788 351.7021 371.3726 399.1416 408.3114 412.6763 420.3683 453.5784 491.1320 505.3926 532.5001 579.9412 590.8458 620.5867 698.2313 700.8408 707.9013 749.3164 774.8595 794.1604 810.1891 824.3238 831.7050 838.0216 849.2104 868.0098 930.7017 944.4877 955.8661 961.6367 981.1109 987.0107 987.5811 988.8556 994.7838 1022.1855 1022.4732 1045.9510 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