Gaussian 09 GINC-KIMIK2067 CBGUSER 000281344 EM64L-G09RevD.01 23-Mar-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 298.2104999999998 0 1 AuxInfo=1/0/N:15,18,19,20,21,11,12,14,16,17,13,10,9,8,7,4,3,5,6,2,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1N2N2NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s1;s7;s10;s2s11;s2s3s10;s4s10;s14;s8;s1;s16;s16;s17s18;s17s19;s11;s11;s12;s12;s15;s15;s15;s18;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15837.inp" -scrdir="/scratch/" chk=000281344.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 000281344 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 3 4 7 7 8 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 18 18 19 19 20 21 5 6 9 17 12 13 13 14 8 10 16 33 34 11 13 14 12 22 23 24 25 15 26 27 28 18 19 20 21 20 29 21 30 31 32 1.4487 1.4472 1.719 1.7279 1.4608 1.3772 1.1947 1.2037 1.2424 1.4839 1.4453 1.0176 1.0178 1.5452 1.562 1.5582 1.5353 1.1042 1.1112 1.1025 1.1038 1.4914 1.0958 1.1063 1.1026 1.4052 1.4053 1.3993 1.3988 1.3956 1.0916 1.3959 1.088 1.0973 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 12 8 7 1 1 33 7 7 7 11 11 13 10 10 10 12 12 22 2 2 2 11 11 24 2 2 3 4 4 10 14 14 14 26 26 27 8 8 18 1 1 20 16 16 20 16 16 21 17 17 18 17 17 19 1 1 1 1 1 1 2 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 17 9 17 17 13 10 16 33 34 34 11 13 14 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 3 10 10 10 15 15 26 27 28 27 28 28 18 19 19 20 21 21 20 29 29 21 30 30 18 31 31 19 32 32 121.4264 105.8023 109.0444 105.8526 109.3862 103.8304 111.755 117.4728 119.4523 118.2656 118.2776 109.0642 108.0283 107.0963 117.7844 103.9531 108.6933 110.3877 105.2655 112.4654 110.7983 111.7065 110.987 105.7335 107.3986 104.5535 105.4227 114.0459 113.6986 110.849 120.6752 109.7114 129.5814 119.6855 123.7523 116.4867 114.0346 110.3488 110.9459 107.1868 108.0324 105.8999 118.7062 119.4495 121.4457 119.9416 119.6829 120.3737 118.8166 120.5251 120.6579 118.7616 120.7613 120.477 120.2717 120.2272 119.4962 120.3238 120.1003 119.5709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 17 17 5 5 6 6 9 9 13 13 13 12 12 10 8 8 8 7 7 7 7 7 13 13 13 14 14 14 7 7 11 11 14 14 7 7 11 11 13 13 10 10 10 22 22 22 23 23 23 4 4 4 10 10 10 8 8 19 19 8 8 18 18 1 1 21 21 1 1 20 20 16 16 29 29 16 16 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 9 9 17 17 17 17 17 17 12 12 12 13 13 8 10 10 10 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 33 34 33 34 33 34 20 21 20 21 20 21 11 24 25 3 10 16 11 13 14 18 19 12 22 23 12 22 23 12 22 23 2 3 2 3 2 3 4 15 4 15 4 15 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 20 29 20 29 21 30 21 30 18 31 18 31 19 32 19 32 17 31 17 31 17 32 17 32 -2.1585 133.1036 -132.2246 3.0375 112.6078 -112.1301 -159.8991 19.6101 -24.9711 154.538 87.6637 -92.8271 -9.4193 -130.9201 112.1397 179.0855 0.9528 -177.4314 -157.7322 90.8353 -34.1964 94.4358 -92.7042 -126.2593 111.8893 -6.2065 -12.7172 -134.5686 107.3356 104.8649 -16.9865 -135.0823 121.9185 -55.9977 7.71 -170.2062 -108.6915 73.3924 148.3329 -34.7072 -88.4663 88.4935 24.9442 -158.0959 13.7573 129.1088 -102.4678 136.0996 -108.5489 19.8745 -106.1707 9.1808 137.6042 143.1186 -96.1864 20.8679 -33.7047 86.9903 -155.9554 171.9599 -7.81 -0.7517 179.4785 -171.8381 8.2324 0.8204 -179.1092 -179.9092 0.8979 0.5851 -178.6078 179.9784 -0.8371 -0.5146 178.6699 0.0419 179.2408 179.8115 -0.9897 -0.1801 -179.3689 179.7496 0.5608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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= 12246 NPrTT= 62607 LenC2= 9980 LenP2D= 31571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.34D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00401 0.00451 0.00677 0.00777 0.01008 0.01173 0.01549 0.01802 0.01899 0.02058 0.02084 0.02095 0.02107 0.02113 0.02126 0.02153 0.02509 0.02637 0.02703 0.03861 0.04091 0.05156 0.05327 0.05709 0.06834 0.06921 0.07300 0.07649 0.08426 0.08685 0.10134 0.10790 0.10859 0.11363 0.11434 0.12376 0.12703 0.14090 0.15723 0.15846 0.15977 0.15989 0.15995 0.16016 0.16101 0.16342 0.17696 0.18812 0.20079 0.21731 0.22097 0.22699 0.23660 0.23865 0.24941 0.25060 0.25115 0.25434 0.26226 0.26503 0.27149 0.27449 0.28726 0.29955 0.31274 0.32526 0.32928 0.33060 0.33260 0.33312 0.33325 0.33444 0.33802 0.33958 0.34003 0.34134 0.34639 0.35039 0.35331 0.37815 0.41295 0.42228 0.43529 0.44702 0.44751 0.45461 0.46068 0.46452 0.46995 0.49057 0.53699 0.88200 0.96864 1.02934 1.07852 RFO step: Lambda=-9.41717235D-07. 1 2 3 0.00209901 0.00000411 0.00000000 0.00000458 0.00000284 0.00000284 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 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 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 3.07679 3.07597 3.48172 3.56794 2.82455 2.63834 2.33074 2.37456 2.45835 2.80203 2.72461 1.95432 1.95427 2.93577 2.99549 2.95675 2.91638 2.08413 2.08596 2.07831 2.08257 2.86312 2.08735 2.08849 2.08074 2.67894 2.68918 2.65085 2.65927 2.66577 2.06745 2.65769 2.06669 2.06765 2.06856 2.16272 1.85673 1.87713 1.86252 1.87776 1.79352 1.92441 1.95678 1.99842 1.88300 1.88551 1.97379 1.92085 1.89488 2.04492 1.78940 1.89996 1.89638 1.80757 1.98110 1.87601 1.95522 1.94577 1.89642 1.83266 1.85812 1.87155 1.99039 1.96778 1.93300 2.16115 1.90118 2.22032 2.07100 2.13832 2.07042 1.95347 1.90077 1.90605 1.86535 1.93195 1.90519 2.00055 2.17296 2.10965 2.05790 2.05648 2.16849 2.09576 2.06921 2.11814 2.08689 2.07884 2.11745 2.04845 2.10621 2.12823 2.05689 2.09833 2.12765 0.12009 2.25948 -2.21985 -0.08046 2.09029 -2.05351 -2.73531 0.38040 -0.36909 2.74662 1.59273 -1.57474 -0.39994 -2.51641 1.69702 -3.08886 0.08588 -3.08357 -2.98046 1.35701 -0.79812 3.09219 -0.04162 -2.49218 1.66671 -0.43092 -0.47870 -2.60299 1.58256 1.52790 -0.59639 -2.69403 2.28895 -0.81807 0.25672 -2.85029 -1.75248 1.42370 2.77228 -0.45611 -1.31815 1.73664 0.61792 -2.61048 0.54334 2.57065 -1.48854 2.68488 -1.57100 0.65299 -1.46882 0.55848 2.78247 2.42873 -1.79589 0.28321 -0.62253 1.43604 -2.76804 3.13499 -0.01989 -0.01407 3.11423 -3.13168 0.01345 0.01815 -3.11990 3.13250 0.01653 0.01859 -3.09738 -3.12854 -0.01350 -0.01461 3.10043 -0.00380 3.11183 -3.13172 -0.01609 -0.00417 -3.11874 3.13380 0.01924 0.00002 0.00004 -0.00019 -0.00026 0.00014 0.00003 -0.00002 -0.00002 0.00019 -0.00009 -0.00009 -0.00016 -0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00015 0.00007 0.00002 0.00007 -0.00002 0.00001 -0.00011 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00006 -0.00003 0.00010 0.00003 0.00006 0.00005 -0.00004 -0.00002 0.00003 0.00005 0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00006 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00007 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00008 0.00017 -0.00009 -0.00002 0.00004 -0.00002 0.00005 -0.00007 0.00002 0.00002 -0.00005 0.00003 -0.00002 -0.00002 0.00004 0.00006 -0.00002 -0.00003 -0.00004 0.00007 -0.00006 0.00005 -0.00003 0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00245 0.00052 0.00005 0.00018 0.00016 0.00018 -0.00016 0.00010 -0.00014 -0.00045 -0.00045 -0.00022 0.00019 0.00018 -0.00009 -0.00009 0.00002 -0.00006 0.00014 0.00024 0.00010 -0.00009 -0.00016 0.00017 0.00011 -0.00017 0.00020 -0.00001 -0.00002 -0.00030 -0.00001 0.00010 0.00004 0.00006 -0.00016 -0.00006 0.00025 -0.00036 0.00035 -0.00005 0.00054 -0.00028 0.00169 0.00200 0.00200 -0.00047 -0.00022 0.00013 -0.00001 0.00042 0.00013 -0.00013 0.00009 -0.00003 -0.00011 -0.00015 0.00031 -0.00025 0.00012 0.00010 -0.00001 0.00011 -0.00007 0.00022 -0.00025 -0.00001 0.00024 0.00002 -0.00026 -0.00045 0.00010 0.00012 -0.00009 0.00009 0.00025 -0.00044 0.00068 -0.00025 -0.00030 0.00033 -0.00003 0.00019 -0.00013 -0.00006 0.00009 -0.00026 0.00017 -0.00008 -0.00027 0.00034 0.00008 0.00004 -0.00013 -0.00122 0.00335 -0.00137 0.00321 -0.00121 0.00337 0.00187 0.00194 0.00162 0.00169 0.00191 0.00199 -0.00114 -0.00106 -0.00109 -0.00044 0.00068 0.00088 -0.00016 0.00020 0.00011 0.00081 0.00115 -0.00033 -0.00016 -0.00058 -0.00078 -0.00061 -0.00104 -0.00047 -0.00030 -0.00073 -0.00055 0.00061 0.00008 0.00123 -0.00045 0.00071 -0.00087 -0.00070 -0.00104 -0.00086 -0.00078 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0.00049 0.00027 0.00088 0.00065 0.00078 0.00086 0.00080 0.00107 0.00115 0.00109 0.00103 0.00110 0.00104 -0.00237 -0.00255 -0.00217 -0.00216 -0.00234 -0.00195 0.00021 0.00034 0.00056 0.00069 -0.00011 -0.00013 -0.00049 -0.00052 0.00012 0.00004 -0.00005 -0.00013 -0.00005 0.00028 0.00012 0.00044 -0.00029 -0.00021 -0.00042 -0.00034 0.00015 -0.00018 0.00018 -0.00016 3.07685 3.07607 3.47812 3.56760 2.82490 2.63848 2.33079 2.37466 2.45828 2.80200 2.72421 1.95363 1.95357 2.93567 2.99575 2.95660 2.91613 2.08412 2.08595 2.07826 2.08265 2.86327 2.08743 2.08842 2.08067 2.67926 2.68931 2.65088 2.65945 2.66568 2.06746 2.65738 2.06671 2.06770 2.06858 2.16283 1.85626 1.87722 1.86289 1.87721 1.79410 1.92441 1.95696 1.99870 1.88542 1.88841 1.97646 1.92044 1.89457 2.04496 1.78948 1.90057 1.89638 1.80761 1.98133 1.87589 1.95519 1.94548 1.89655 1.83238 1.85828 1.87168 1.99050 1.96778 1.93289 2.16134 1.90092 2.22035 2.07132 2.13830 2.07011 1.95303 1.90088 1.90613 1.86536 1.93198 1.90542 2.00029 2.17353 2.10934 2.05770 2.05689 2.16828 2.09597 2.06890 2.11823 2.08697 2.07854 2.11766 2.04845 2.10588 2.12856 2.05712 2.09832 2.12743 0.11921 2.26501 -2.22078 -0.07498 2.08958 -2.04780 -2.73266 0.38321 -0.36666 2.74921 1.59563 -1.57169 -0.40114 -2.51768 1.69574 -3.08871 0.08700 -3.08389 -2.98205 1.35571 -0.79918 3.09087 -0.04330 -2.49192 1.66685 -0.43102 -0.47893 -2.60335 1.58197 1.52795 -0.59647 -2.69434 2.28780 -0.81821 0.25613 -2.84988 -1.75380 1.42338 2.77277 -0.45585 -1.31766 1.73691 0.61879 -2.60982 0.54412 2.57151 -1.48775 2.68595 -1.56985 0.65408 -1.46780 0.55959 2.78352 2.42636 -1.79844 0.28105 -0.62468 1.43370 -2.77000 3.13521 -0.01956 -0.01350 3.11492 -3.13179 0.01332 0.01766 -3.12042 3.13262 0.01657 0.01855 -3.09751 -3.12859 -0.01322 -0.01450 3.10087 -0.00409 3.11161 -3.13213 -0.01643 -0.00401 -3.11892 3.13398 0.01908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000050 0.009785 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.682780e-06 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 1 1 1 1 2 2 3 4 7 7 8 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 18 18 19 19 20 21 5 6 9 17 12 13 13 14 8 10 16 33 34 11 13 14 12 22 23 24 25 15 26 27 28 18 19 20 21 20 29 21 30 31 32 1.6282 1.6277 1.8424 1.8881 1.4947 1.3961 1.2334 1.2566 1.3009 1.4828 1.4418 1.0342 1.0342 1.5535 1.5851 1.5646 1.5433 1.1029 1.1038 1.0998 1.102 1.5151 1.1046 1.1052 1.1011 1.4176 1.4231 1.4028 1.4072 1.4107 1.094 1.4064 1.0936 1.0942 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 5 5 5 6 6 9 12 8 7 1 1 33 7 7 7 11 11 13 10 10 10 12 12 22 2 2 2 11 11 24 2 2 3 4 4 10 14 14 14 26 26 27 8 8 18 1 1 20 16 16 20 16 16 21 17 17 18 17 17 19 1 1 1 1 1 1 2 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 17 9 17 17 13 10 16 33 34 34 11 13 14 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 3 10 10 10 15 15 26 27 28 27 28 28 18 19 19 20 21 21 20 29 29 21 30 30 18 31 31 19 32 32 123.915 106.3829 107.5516 106.7147 107.5875 102.7611 110.2604 112.1154 114.501 107.8881 108.0318 113.0897 110.0566 108.5685 117.1652 102.5252 108.8596 108.6546 103.5659 113.5084 107.4877 112.0257 111.4841 108.6566 105.0039 106.4626 107.232 114.0407 112.7452 110.753 123.8246 108.9295 127.2147 118.6597 122.5169 118.6262 111.9258 108.9064 109.2088 106.8765 110.6924 109.1596 114.6229 124.5014 120.8741 117.9092 117.8274 124.2452 120.0783 118.5569 121.3603 119.57 119.1087 121.321 117.3677 120.6768 121.9385 117.8511 120.2255 121.9052 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 6 17 17 5 5 6 6 9 9 13 13 13 12 12 10 8 8 8 7 7 7 7 7 13 13 13 14 14 14 7 7 11 11 14 14 7 7 11 11 13 13 10 10 10 22 22 22 23 23 23 4 4 4 10 10 10 8 8 19 19 8 8 18 18 1 1 21 21 1 1 20 20 16 16 29 29 16 16 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 9 9 17 17 17 17 17 17 12 12 12 13 13 8 10 10 10 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 33 34 33 34 33 34 20 21 20 21 20 21 11 24 25 3 10 16 11 13 14 18 19 12 22 23 12 22 23 12 22 23 2 3 2 3 2 3 4 15 4 15 4 15 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 20 29 20 29 21 30 21 30 18 31 18 31 19 32 19 32 17 31 17 31 17 32 17 6.8804 129.4585 -127.1879 -4.6099 119.7647 -117.6573 -156.7218 21.7955 -21.1474 157.3699 91.2568 -90.2259 -22.915 -144.1798 97.2323 -176.9789 4.9205 -176.6758 -170.7679 77.7512 -45.7289 177.1696 -2.3846 -142.7914 95.4956 -24.6899 -27.4274 -149.1404 90.6741 87.5421 -34.1709 -154.3564 131.1469 -46.8717 14.7089 -163.3096 -100.4095 81.5719 158.8402 -26.1331 -75.5243 99.5024 35.404 -149.5693 31.1312 147.2874 -85.2873 153.8321 -90.0118 37.4136 -84.1574 31.9987 159.4241 139.1559 -102.897 16.2269 -35.6682 82.2789 -158.5972 179.6219 -1.1397 -0.806 178.4323 -179.4321 0.7708 1.04 -178.7572 179.4791 0.947 1.0654 -177.4667 -179.2522 -0.7735 -0.8373 177.6414 -0.2177 178.2946 -179.4343 -0.9219 -0.2388 -178.6904 179.5537 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2104999999998 AuxInfo=1/0/N:15,18,19,20,21,11,12,14,16,17,13,10,9,8,7,4,3,5,6,2,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1N2N2NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s1;s7;s10;s2s11;s2s3s10;s4s10;s14;s8;s1;s16;s16;s17s18;s17s19;s11;s11;s12;s12;s15;s15;s15;s18;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.784221 0.000000 8.492096 2.236684 0.000000 9.763261 3.439683 3.298327 0.000000 1.448674 10.485259 9.397351 10.354606 0.000000 1.447216 10.035710 8.718232 10.423326 2.525743 0.000000 6.730159 3.420870 3.002251 3.640559 7.274360 7.273026 0.000000 5.943268 4.343076 3.297019 3.892658 6.573197 6.583284 1.242368 0.000000 1.718978 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0.65717 0.90139 0.90848 0.87584 0.14832 0.17221 0.13964 1.17439 0.81419 0.75089 0.60869 0.94394 0.89322 0.76126 0.13284 0.14134 0.08082 1.17453 0.81391 0.80294 0.20825 0.78508 0.84188 0.85411 0.11479 0.14574 0.06582 1.17461 0.81376 0.79920 0.32005 0.81107 0.92116 0.74282 0.07752 0.03021 0.10972 1.17415 0.81425 0.72659 0.71854 0.93931 0.89030 0.93217 0.22616 0.16728 0.21247 1.17439 0.81389 0.77342 0.35709 0.83250 0.90385 0.84412 -0.07137 -0.08480 0.07632 1.17420 0.81393 0.74911 0.53249 0.85856 0.92888 0.89524 -0.11027 0.09352 0.17264 1.17434 0.81407 0.75246 0.55343 0.92464 0.88251 0.82701 0.08162 0.16261 0.20152 1.17433 0.81407 0.75130 0.54077 0.92068 0.88988 0.82752 0.07866 0.17456 0.20901 1.17437 0.81403 0.75598 0.52863 0.92772 0.89035 0.80019 -0.01858 0.15113 0.17279 1.17437 0.81403 0.75528 0.53118 0.93079 0.87908 0.80936 -0.00930 0.13228 0.18580 0.51190 0.23882 0.50422 0.22062 0.51365 0.24380 0.51356 0.24559 0.51005 0.25170 0.49636 0.21882 0.50374 0.23752 0.51002 0.21833 0.51440 0.23550 0.50756 0.21291 0.50730 0.21272 0.48708 0.16468 0.48700 0.16462 -2.3628 -4.3975 -2.5872 5.6227 -148.4368 -128.8178 -128.3099 -4.9842 41.4178 -1.1412 -13.2486 6.3703 6.8783 -4.9842 41.4178 -1.1412 -225.2775 -65.2519 25.0041 -41.2090 -92.6390 41.8271 -44.3371 -3.9987 -0.9262 8.0262 -11870.5940 -1171.8213 -697.5164 -345.0046 1033.1547 184.6344 -30.9967 -94.8955 -35.0878 -2210.1206 -1898.3318 -304.4487 -139.2160 -4.3284 55.5187 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 0 298.2104999999998 AuxInfo=1/0/N:15,18,19,20,21,11,12,14,16,17,13,10,9,8,7,4,3,5,6,2,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1N2N2NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s1;s7;s10;s2s11;s2s3s10;s4s10;s14;s8;s1;s16;s16;s17s18;s17s19;s11;s11;s12;s12;s15;s15;s15;s18;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.929403 0.000000 8.370768 2.321103 0.000000 9.998965 3.259343 3.484413 0.000000 1.628166 10.233645 8.890621 10.725703 0.000000 1.627736 10.573548 8.753966 10.537005 2.873656 0.000000 6.805927 3.530418 2.985142 3.709313 7.249913 7.642814 0.000000 6.091700 4.306646 3.038339 3.953180 6.785077 6.736495 1.300905 0.000000 1.842448 10.830358 9.405808 10.469307 2.781684 2.787330 7.448280 6.750797 0.000000 8.240484 2.428536 2.529579 2.431657 8.720088 8.988849 1.482773 2.311571 8.862911 0.000000 9.186493 2.410430 3.638233 3.113328 9.461756 10.105418 2.488394 3.651123 9.745878 1.553542 0.000000 10.373439 1.494689 3.556272 3.168901 10.632230 11.184317 3.659945 4.683986 11.075847 2.433098 1.543282 0.000000 8.740712 1.396147 1.233374 2.814937 9.182010 9.314920 2.491629 3.013134 9.628094 1.585144 2.448324 2.372464 0.000000 8.877503 3.330669 3.279229 1.256565 9.576724 9.512364 2.600993 2.875305 9.299572 1.564645 2.536352 3.180442 2.558796 0.000000 8.420814 4.789390 4.479584 2.433364 9.247323 9.086893 3.027342 2.993048 8.562221 2.648602 3.517761 4.497748 3.910864 1.515096 0.000000 4.654096 5.521053 4.117189 5.381911 5.369232 5.373867 2.307995 1.441802 5.379541 3.639204 4.793212 5.919591 4.262562 4.272755 4.121478 0.000000 1.888073 8.111192 6.583790 8.119817 2.840743 2.841056 4.947261 4.204157 2.914827 6.365219 7.366560 8.542834 6.898732 7.000190 6.615302 2.766080 0.000000 4.140985 6.513563 4.751069 6.054089 5.212115 4.486190 3.567131 2.406591 4.888689 4.714067 6.027534 7.057813 5.163580 5.057070 4.754457 1.417635 2.403554 0.000000 4.142846 6.040502 4.977760 6.340313 4.481751 5.219827 2.787806 2.535391 4.883632 4.268949 5.059579 6.291483 4.967211 5.168398 5.018512 1.423051 2.409854 2.470871 0.000000 2.830544 7.780696 6.008826 7.455574 4.086213 3.094644 4.754104 3.719610 3.684498 6.019823 7.240435 8.323974 6.462201 6.430102 6.029349 2.450347 1.402768 1.410664 2.854932 0.000000 2.832963 7.382812 6.186790 7.685015 3.096474 4.091861 4.190980 3.797597 3.675512 5.669956 6.446495 7.676333 6.300927 6.511907 6.233330 2.445056 1.407225 2.844643 1.406390 2.483895 0.000000 9.608096 3.357488 4.578473 3.208497 9.920912 10.589576 3.080994 4.169276 9.972434 2.235328 1.102875 2.207864 3.400994 2.642618 3.285325 5.282926 7.807432 6.497568 5.523380 7.695147 6.881240 0.000000 8.744445 2.878788 3.985963 4.155583 8.847161 9.768314 2.472615 3.765047 9.357228 2.159305 1.103842 2.201819 2.917154 3.439238 4.247040 4.647241 7.000561 5.992988 4.611739 7.074149 5.937132 1.792675 0.000000 10.933596 2.091730 4.317263 4.248523 11.044102 11.812646 4.406948 5.527747 11.681362 3.375122 2.230283 1.099792 3.211145 4.254381 5.511142 6.652311 9.155657 7.860700 6.842790 9.061800 8.184989 2.799670 2.460264 0.000000 11.116137 2.103463 4.030674 2.720814 11.481536 11.874060 4.320997 5.210861 11.736836 2.916841 2.216164 1.102049 2.912361 3.109718 4.422092 6.548946 9.253980 7.593020 7.063835 8.920471 8.466826 2.471063 3.110767 1.811903 0.000000 8.070824 5.101243 4.979359 3.254389 8.785098 8.910836 2.852505 3.050517 8.100506 2.795852 3.358211 4.613143 4.293663 2.182985 1.104576 3.964914 6.309882 4.784125 4.584104 5.940373 5.771600 2.964364 3.884333 5.509655 4.687896 0.000000 7.685543 5.251430 4.425937 3.034158 8.648002 8.222123 3.095111 2.587907 7.841530 3.077771 4.250940 5.228285 4.148917 2.145242 1.105181 3.550530 5.911557 3.909067 4.637433 5.172219 5.738073 4.205156 4.864001 6.260327 5.242908 1.774911 0.000000 9.346665 5.426987 5.282499 2.570038 10.233724 9.967598 4.104745 4.066202 9.369817 3.539407 4.212315 5.018046 4.695154 2.146073 1.101078 5.171195 7.581421 5.686536 6.083135 6.935438 7.258545 3.791823 5.052945 6.030221 4.709521 1.814378 1.797934 0.000000 5.019546 6.442560 4.520571 5.648995 6.198279 5.103266 3.856846 2.565395 5.703223 4.724161 6.174899 7.071121 5.049645 4.800744 4.517819 2.165514 3.412068 1.094050 3.448959 2.189356 3.938016 6.637537 6.323444 7.962687 7.478275 4.790068 3.554262 5.343892 0.000000 5.017530 5.585897 4.939243 6.182337 5.094401 6.203619 2.497525 2.781538 5.689213 3.921110 4.402865 5.671375 4.701278 5.011248 4.998129 2.176081 3.416849 3.451698 1.093645 3.948131 2.184740 4.856860 3.790354 6.104835 6.514189 4.437453 4.856554 6.065561 4.333812 0.000000 2.936361 8.618952 6.702266 8.141314 4.403559 2.627987 5.725116 4.601394 3.721714 6.908491 8.203343 9.234481 7.268535 7.189208 6.739352 3.454558 2.175101 2.195489 3.948270 1.094152 3.464732 8.653946 8.097402 10.009775 9.780299 6.746031 5.789108 7.566227 2.558894 5.041515 0.000000 2.930511 7.991314 6.987166 8.513561 2.624768 4.402390 4.902005 4.717242 3.695845 6.376901 6.956153 8.202346 7.024180 7.323694 7.062168 3.451965 2.174718 3.938400 2.191675 3.461282 1.094635 7.364730 6.307010 8.595270 9.055416 6.489848 6.661873 8.084551 5.031894 2.553501 4.345896 0.000000 2.373749 11.348835 10.056784 11.123255 2.686451 3.487329 7.960479 7.394792 1.034182 9.402492 10.160189 11.522933 10.209967 9.921246 9.191248 6.022116 3.577800 5.707346 5.318956 4.552632 4.050633 10.358995 9.684929 12.058610 12.226726 8.634338 8.550806 10.009666 6.590283 5.986459 4.689102 3.787348 0.000000 2.375644 11.511390 9.963440 10.985826 3.497606 2.694786 8.153121 7.342891 1.034153 9.527119 10.499623 11.807421 10.258774 9.855231 9.063650 6.001256 3.562775 5.301905 5.688024 4.037666 4.533684 10.721107 10.178284 12.464272 12.423144 8.679968 8.264088 9.815064 5.977436 6.564287 3.792065 4.661701 1.725648 0.000000 0.7838239 0.1011433 0.0990050 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= 232 232 232 232 232 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 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= 12246 NPrTT= 62607 LenC2= 9923 LenP2D= 31373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1401.18473955241 -1400.49490698056 0.689832571849 -1401.13580775673 -0.640900776173 -1401.69437762357 -0.558569866833 -1401.79913716926 -0.104759545697 -1401.86068344339 -0.061546274125 -1401.87176561479 -0.011082171402 -1401.87386958232 -0.002103967526 -1401.87417684329 -0.000307260978 -1401.87421061808 -0.000033774790 -1401.87421827303 -0.000007654949 -1401.87426589848 -0.000047625450 -1401.87426772271 -0.000001824230 -1401.87426671628 0.000001006436 -1401.87426866375 -0.000001947469 -1401.87426882251 -0.000000158763 -1401.87426882476 -0.000000002254 -1401.87426882493 -0.000000000166 -1401.87426882502 -0.000000000088 -1401.87426882501 0.000000000006 -1401.87426883 20 1.398534055099e+03 -6.857870719642e+03 2.274488702448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. -9.29615832e-01 -1.73012364e+00 -1.01789172e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053495065 -0.054925469 0.086353141 -0.005030836 0.006676664 -0.001663061 0.030978734 0.013794709 0.060817780 -0.063200731 0.001104970 0.045817320 0.060009427 -0.100910636 -0.140892184 0.050678370 0.176583382 0.023487529 -0.016518649 0.027301598 -0.043112795 0.025605068 -0.023586078 0.040155613 0.015226393 -0.022413551 0.038632147 0.000641099 -0.003086216 -0.004689356 0.003544630 -0.004848988 -0.013853226 -0.014822839 0.005710355 -0.005863183 -0.016692685 -0.012086423 -0.039386154 0.054274491 0.006951815 -0.035172967 0.006343726 -0.022254172 0.000478468 -0.016357129 -0.000115384 -0.000434050 -0.056961297 -0.002463057 0.000217279 -0.003150653 0.003198835 0.002499477 -0.002027360 -0.000643034 -0.000255160 0.006373400 0.012285192 0.007519440 0.007696605 -0.012132309 -0.008260762 -0.001461957 0.000274620 0.001445630 0.000986785 0.000063369 0.007705971 -0.002263392 -0.004397059 -0.003413822 0.000452755 -0.001009179 -0.004533683 0.002766524 0.002927429 -0.005066577 0.000607145 0.003905405 -0.000363090 -0.003488402 0.001846128 0.000874519 -0.001521012 0.000231134 0.000866785 -0.002367550 -0.003009920 -0.001304833 0.000565765 -0.000988466 -0.001595344 0.000573708 0.002064747 0.000434728 -0.003476628 -0.008778114 -0.010147825 -0.004488438 0.012727703 0.002702245 0.176583382 0.033163869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1401.96532304499 -1401.96535549992 -0.000032454921 -1401.96533994736 0.000015552553 -1401.96535868060 -0.000018733233 -1401.96535950169 -0.000000821091 -1401.96535953568 -0.000000033993 -1401.96535957809 -0.000000042407 -1401.96535958128 -0.000000003199 -1401.96535958137 -0.000000000082 -1401.96535958143 -0.000000000067 -1401.96535958138 0.000000000056 -1401.96535958 11 1.396460491786e+03 -6.786803637852e+03 2.240784921568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 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 -88.323200 -18.826670 -18.789514 -18.783303 -18.781489 -18.781438 -14.076189 -14.073863 -14.044651 -10.050430 -10.027253 -9.987474 -9.982302 -9.981227 -9.975058 -9.955483 -9.954865 -9.950040 -9.948789 -9.944919 -9.921288 -7.913997 -5.933647 -5.932589 -5.931011 -1.030735 -0.995074 -0.988886 -0.978281 -0.964163 -0.899429 -0.833930 -0.830812 -0.792647 -0.743528 -0.724065 -0.707855 -0.694430 -0.665199 -0.620988 -0.599665 -0.589756 -0.558644 -0.547751 -0.521644 -0.500036 -0.490960 -0.480082 -0.472600 -0.464967 -0.455202 -0.445588 -0.433750 -0.430234 -0.421824 -0.420128 -0.406985 -0.402341 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0.621065 0.642159 0.648337 0.674435 0.679702 0.684094 0.717926 0.731134 0.747227 0.771115 0.779568 0.782556 0.797294 0.800172 0.819029 0.827450 0.851497 0.865144 0.871310 0.875517 0.889532 0.895258 0.907872 0.919555 0.931733 0.946677 0.949520 0.967165 0.981313 0.988936 1.009124 1.017338 1.041005 1.051223 1.058515 1.076435 1.098880 1.104607 1.132601 1.151876 1.164120 1.212987 1.213878 1.241315 1.317182 1.323418 1.386301 1.413117 1.480147 1.488489 1.524093 1.634988 1.688402 1.758042 5.021003 5.039995 5.082556 7.335101 22.236246 22.362643 22.468877 22.488827 22.499524 22.534201 22.579373 22.590280 22.599888 22.631654 22.670617 22.736324 31.366131 31.446734 31.545949 41.416250 41.424856 41.479585 41.501278 41.550382 191.574293 121.098345 29.115550 29.116407 29.116521 29.118838 29.118869 22.044942 22.045705 22.047643 15.956080 15.956512 15.955161 15.953340 15.958472 15.954788 15.954399 15.954553 15.954385 15.954426 15.955651 15.954299 18.407661 17.469849 17.476135 17.477403 2.452900 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1.396460491786D+03 PT7175.700S 2018-03-23T17:29:32.000+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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 1.136255 -0.172708 -0.141698 -0.127791 -0.565381 -0.559148 -0.015230 -0.123485 -0.818306 -0.072816 -0.515086 -0.301595 0.192958 0.199896 -0.801215 0.380598 -0.108296 -0.374188 -0.380783 -0.196633 -0.202864 0.249276 0.275158 0.242551 0.240853 0.238250 0.284821 0.258742 0.271648 0.250093 0.279531 0.279982 0.348237 0.348372 0.00000 -18.78144 -14.07619 -14.07386 -14.04465 -10.05043 -10.02725 -9.98747 -9.98230 -9.98123 -9.97506 -9.95548 -9.95486 -9.95004 -9.94879 -9.94492 -9.92129 -7.91400 -5.93365 -5.93259 -5.93101 -1.03074 -0.99507 -0.98889 -0.97828 -0.96416 -0.89943 -0.83393 -0.83081 -0.79265 -0.74353 -0.72406 -0.70786 -0.69443 -0.66520 -0.62099 -0.59967 -0.58976 -0.55864 -0.54775 -0.52164 -0.50004 -0.49096 -0.48008 -0.47260 -0.46497 -0.45520 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22736 0.97787 1.00506 1.14756 0.58316 1.79831 1.79522 1.79704 0.20924 0.21004 0.20750 0.71376 0.67038 0.71651 0.52620 0.46584 0.25720 1.13246 0.85920 0.96211 0.88087 1.12999 1.13796 1.13076 0.30431 0.32389 0.31538 1.13257 0.85907 0.98529 0.84552 1.13768 1.17165 1.05665 0.36344 0.30723 0.30666 1.13256 0.85910 0.97979 0.86693 1.04459 1.21778 1.09963 0.23225 0.39106 0.35965 1.13287 0.85889 0.98071 1.01458 1.21082 1.19758 0.85109 0.49079 0.48903 0.30743 1.13288 0.85888 0.98091 1.01431 1.21559 1.12201 0.92171 0.49289 0.44213 0.35119 1.16003 0.82992 0.90359 0.89630 0.93443 0.81187 1.06708 0.08759 0.26625 0.13676 1.16000 0.82988 0.90517 0.89012 0.96612 0.77770 1.08437 0.10773 0.26122 0.11372 1.15965 0.83076 0.85745 0.86540 1.13305 0.87435 0.96866 0.51447 0.30051 0.21399 1.17439 0.81376 0.73550 0.59486 0.81507 0.86378 0.89321 0.02289 0.09360 0.04670 1.17426 0.81415 0.72514 0.65606 0.88705 0.92112 0.86809 0.12532 0.19198 0.14303 1.17443 0.81417 0.75032 0.62844 0.92229 0.73307 0.92584 0.10710 0.07415 0.17722 1.17463 0.81392 0.80227 0.23321 0.77503 0.88393 0.77547 0.10429 0.11270 0.10638 1.17473 0.81378 0.80139 0.35159 0.82048 0.83753 0.76221 0.05174 0.05581 0.09487 1.17418 0.81427 0.72670 0.72441 0.93985 0.87645 0.92829 0.21504 0.16329 0.21143 1.17443 0.81402 0.77464 0.35484 0.84101 0.79583 0.93606 -0.00537 0.20922 -0.08763 1.17449 0.81387 0.75626 0.58529 0.77748 0.83066 0.95042 -0.06538 0.23278 -0.01499 1.17442 0.81402 0.75947 0.56077 0.92343 0.73962 0.93810 0.05091 0.21653 0.14456 1.17438 0.81405 0.75671 0.54442 0.92029 0.74629 0.94373 0.00958 0.21505 0.13748 1.17438 0.81407 0.75576 0.54404 0.92360 0.75590 0.93781 -0.00632 0.20853 0.10604 1.17438 0.81404 0.75498 0.55383 0.92688 0.75198 0.93659 -0.00936 0.21036 0.09784 0.51085 0.24047 0.50763 0.22543 0.51351 0.24549 0.51141 0.23558 0.50514 0.25681 0.49739 0.22328 0.50421 0.24136 0.50885 0.21740 0.50772 0.20653 0.50582 0.20367 0.50593 0.20798 0.48521 0.17642 0.48529 0.17694 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.950713 -0.176916 -0.165774 -0.183346 -0.533794 -0.532493 -0.093824 -0.096034 -0.718298 -0.053755 -0.506193 -0.307035 0.218161 0.235879 -0.773928 0.192953 -0.040861 -0.321837 -0.261981 -0.213792 -0.211528 0.248672 0.266943 0.240991 0.253016 0.238056 0.279329 0.254430 0.273750 0.285754 0.290514 0.286091 0.338364 0.337773 0.00000 -3.94471191e-01 -3.01633636e+00 -9.45962869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0026 -7.6668 -2.4044 8.0973 -145.0650 -139.8799 -120.6631 -6.2886 18.6903 -1.2748 -9.8623 -4.6772 14.5396 -6.2886 18.6903 -1.2748 -176.8952 -107.1718 32.5066 -25.8096 -220.5455 -40.5327 -81.9255 -31.5145 15.3324 -6.3147 -11888.8858 -1015.2365 -998.3287 -730.0565 3.5010 255.7400 98.2705 -421.5546 83.9709 -2151.1817 -2100.1336 -342.5873 -22.4193 -212.1040 -9.6464 0 -1401.9653596 4.039E-9 1.018E-4 -7.3324098,-3.4774181,10.8098279,-4.6753959,13.895793,-0.947809 C01 [X(C12H13N3O5S1)] -0.3944712 -3.0163364 -0.9459629 @ -0.000240685 -0.000239605 0.000035670 0.000092594 0.000032918 0.000008786 0.000020337 -0.000016563 -0.000036757 0.000011752 -0.000022279 0.000003515 0.000005058 0.000010793 -0.000017511 -0.000010797 0.000046825 0.000024562 -0.000209953 -0.000009427 -0.000183762 0.000206838 0.000065344 0.000192109 0.000326576 0.000193239 -0.000048752 0.000008894 -0.000080730 -0.000021107 0.000035367 0.000063067 -0.000015008 -0.000042564 -0.000121522 -0.000094517 0.000021039 0.000070509 0.000175872 -0.000017296 0.000102052 -0.000042882 0.000046199 -0.000023257 0.000031186 -0.000346445 -0.000010305 -0.000159145 0.000356006 0.000011829 0.000036073 0.000175063 0.000005413 0.000093920 0.000284395 -0.000020024 -0.000053044 -0.000059122 0.000040110 0.000058084 -0.000193407 0.000002585 0.000002980 -0.000007270 -0.000016188 -0.000014123 -0.000009196 0.000000229 0.000029182 -0.000010844 -0.000033222 0.000011643 -0.000023290 -0.000018273 -0.000016578 -0.000003644 -0.000000276 -0.000007705 -0.000012288 0.000000158 -0.000005788 -0.000014195 0.000003448 0.000009990 -0.000039040 -0.000015066 -0.000013933 -0.000029407 -0.000012695 0.000020411 0.000024361 0.000000870 -0.000009071 -0.000000905 -0.000015798 -0.000004535 -0.000157562 0.000024983 0.000089314 -0.000186572 -0.000019144 -0.000079077 298.2104999999998 AuxInfo=1/0/N:15,18,19,20,21,11,12,14,16,17,13,10,9,8,7,4,3,5,6,2,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1N2N2NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s1;s7;s10;s2s11;s2s3s10;s4s10;s14;s8;s1;s16;s16;s17s18;s17s19;s11;s11;s12;s12;s15;s15;s15;s18;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000281344 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2104999999998 0 1 AuxInfo=1/0/N:15,18,19,20,21,11,12,14,16,17,13,10,9,8,7,4,3,5,6,2,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1N2N2NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s1;s7;s10;s2s11;s2s3s10;s4s10;s14;s8;s1;s16;s16;s17s18;s17s19;s11;s11;s12;s12;s15;s15;s15;s18;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16752.inp" -scrdir="/scratch/" chk=000281344-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 000281344 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000402 0.000116 0.114752 0.026239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.073920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.5928776777 244 568 244 81 81 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 0 298.2104999999998 AuxInfo=1/0/N:15,18,19,20,21,11,12,14,16,17,13,10,9,8,7,4,3,5,6,2,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1N2N2NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s1;s7;s10;s2s11;s2s3s10;s4s10;s14;s8;s1;s16;s16;s17s18;s17s19;s11;s11;s12;s12;s15;s15;s15;s18;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.929402 0.000000 8.370768 2.321103 0.000000 9.998965 3.259344 3.484414 0.000000 1.628166 10.233646 8.890622 10.725703 0.000000 1.627736 10.573549 8.753966 10.537005 2.873656 0.000000 6.805927 3.530418 2.985142 3.709313 7.249913 7.642814 0.000000 6.091699 4.306646 3.038340 3.953180 6.785077 6.736495 1.300905 0.000000 1.842448 10.830358 9.405808 10.469306 2.781684 2.787330 7.448280 6.750796 0.000000 8.240484 2.428536 2.529578 2.431657 8.720089 8.988849 1.482773 2.311571 8.862911 0.000000 9.186493 2.410430 3.638233 3.113328 9.461757 10.105418 2.488394 3.651123 9.745878 1.553542 0.000000 10.373438 1.494689 3.556271 3.168901 10.632230 11.184316 3.659945 4.683985 11.075846 2.433098 1.543281 0.000000 8.740711 1.396148 1.233374 2.814937 9.182010 9.314920 2.491628 3.013133 9.628093 1.585143 2.448324 2.372465 0.000000 8.877502 3.330670 3.279229 1.256565 9.576724 9.512363 2.600993 2.875305 9.299572 1.564645 2.536352 3.180442 2.558796 0.000000 8.420814 4.789391 4.479584 2.433363 9.247324 9.086894 3.027342 2.993048 8.562221 2.648603 3.517761 4.497747 3.910864 1.515096 0.000000 4.654096 5.521053 4.117189 5.381911 5.369232 5.373866 2.307995 1.441802 5.379541 3.639205 4.793212 5.919591 4.262562 4.272755 4.121478 0.000000 1.888072 8.111192 6.583790 8.119817 2.840743 2.841056 4.947261 4.204157 2.914826 6.365219 7.366561 8.542834 6.898732 7.000190 6.615302 2.766080 0.000000 4.140985 6.513564 4.751069 6.054089 5.212115 4.486190 3.567131 2.406592 4.888690 4.714067 6.027534 7.057813 5.163579 5.057070 4.754457 1.417636 2.403554 0.000000 4.142845 6.040503 4.977761 6.340313 4.481751 5.219827 2.787807 2.535391 4.883632 4.268949 5.059579 6.291483 4.967212 5.168398 5.018513 1.423051 2.409854 2.470872 0.000000 2.830544 7.780696 6.008826 7.455573 4.086213 3.094645 4.754104 3.719610 3.684498 6.019823 7.240435 8.323974 6.462200 6.430102 6.029349 2.450347 1.402768 1.410664 2.854932 0.000000 2.832962 7.382812 6.186790 7.685015 3.096474 4.091861 4.190980 3.797597 3.675512 5.669956 6.446496 7.676333 6.300927 6.511906 6.233330 2.445055 1.407225 2.844644 1.406389 2.483895 0.000000 9.608096 3.357488 4.578473 3.208498 9.920912 10.589575 3.080994 4.169275 9.972434 2.235328 1.102874 2.207864 3.400994 2.642618 3.285325 5.282926 7.807432 6.497568 5.523381 7.695147 6.881240 0.000000 8.744444 2.878788 3.985963 4.155583 8.847161 9.768313 2.472615 3.765047 9.357227 2.159305 1.103842 2.201819 2.917154 3.439237 4.247039 4.647241 7.000561 5.992988 4.611739 7.074148 5.937132 1.792674 0.000000 10.933595 2.091729 4.317262 4.248523 11.044102 11.812646 4.406948 5.527747 11.681362 3.375121 2.230283 1.099792 3.211146 4.254381 5.511142 6.652311 9.155657 7.860700 6.842790 9.061799 8.184989 2.799669 2.460264 0.000000 11.116136 2.103462 4.030673 2.720814 11.481536 11.874060 4.320997 5.210861 11.736836 2.916840 2.216164 1.102049 2.912360 3.109718 4.422092 6.548946 9.253980 7.593020 7.063835 8.920470 8.466826 2.471063 3.110767 1.811903 0.000000 8.070823 5.101243 4.979359 3.254389 8.785098 8.910836 2.852506 3.050516 8.100505 2.795852 3.358211 4.613142 4.293663 2.182984 1.104576 3.964914 6.309881 4.784125 4.584104 5.940372 5.771599 2.964365 3.884333 5.509655 4.687896 0.000000 7.685543 5.251430 4.425937 3.034158 8.648002 8.222123 3.095111 2.587906 7.841529 3.077770 4.250940 5.228284 4.148916 2.145241 1.105181 3.550530 5.911556 3.909067 4.637433 5.172219 5.738073 4.205156 4.864000 6.260326 5.242907 1.774910 0.000000 9.346664 5.426987 5.282499 2.570038 10.233724 9.967597 4.104745 4.066201 9.369816 3.539407 4.212315 5.018046 4.695154 2.146073 1.101078 5.171195 7.581421 5.686536 6.083135 6.935438 7.258545 3.791824 5.052945 6.030221 4.709521 1.814378 1.797933 0.000000 5.019546 6.442560 4.520571 5.648995 6.198279 5.103266 3.856846 2.565395 5.703223 4.724161 6.174899 7.071120 5.049645 4.800744 4.517818 2.165514 3.412068 1.094049 3.448959 2.189356 3.938016 6.637537 6.323443 7.962687 7.478274 4.790068 3.554262 5.343891 0.000000 5.017530 5.585898 4.939242 6.182337 5.094402 6.203619 2.497524 2.781537 5.689213 3.921110 4.402865 5.671374 4.701278 5.011248 4.998129 2.176081 3.416849 3.451699 1.093645 3.948131 2.184740 4.856860 3.790354 6.104834 6.514189 4.437453 4.856553 6.065561 4.333812 0.000000 2.936360 8.618953 6.702267 8.141314 4.403558 2.627986 5.725116 4.601394 3.721713 6.908492 8.203343 9.234481 7.268535 7.189208 6.739353 3.454559 2.175101 2.195489 3.948270 1.094152 3.464732 8.653946 8.097402 10.009775 9.780299 6.746031 5.789108 7.566227 2.558894 5.041515 0.000000 2.930510 7.991315 6.987167 8.513561 2.624768 4.402390 4.902005 4.717243 3.695845 6.376902 6.956153 8.202346 7.024180 7.323694 7.062169 3.451965 2.174718 3.938401 2.191675 3.461282 1.094636 7.364730 6.307010 8.595270 9.055416 6.489848 6.661873 8.084551 5.031894 2.553501 4.345896 0.000000 2.373749 11.348836 10.056785 11.123255 2.686450 3.487330 7.960479 7.394792 1.034182 9.402493 10.160190 11.522933 10.209967 9.921246 9.191249 6.022116 3.577800 5.707347 5.318956 4.552632 4.050633 10.358995 9.684930 12.058611 12.226726 8.634338 8.550807 10.009666 6.590283 5.986459 4.689102 3.787348 0.000000 2.375644 11.511390 9.963440 10.985826 3.497607 2.694786 8.153122 7.342891 1.034154 9.527120 10.499624 11.807421 10.258774 9.855230 9.063651 6.001256 3.562775 5.301906 5.688024 4.037667 4.533685 10.721107 10.178284 12.464272 12.423144 8.679968 8.264088 9.815063 5.977436 6.564287 3.792065 4.661701 1.725649 0.000000 C12H13N3O5S 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 0 298.2104999999998 AuxInfo=1/0/N:15,18,19,20,21,11,12,14,16,17,13,10,9,8,7,4,3,5,6,2,1/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1,18.1,19.1/rA:34SOO1O1O1O1N2N2NCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;;s7;s1;s7;s10;s2s11;s2s3s10;s4s10;s14;s8;s1;s16;s16;s17s18;s17s19;s11;s11;s12;s12;s15;s15;s15;s18;s19;s20;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7838239 0.1011433 0.0990050 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= 12246 NPrTT= 62607 LenC2= 9923 LenP2D= 31373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1401.22419464786 -1401.22485474243 -0.000660094572 -1398.64074888711 2.584105855321 -1401.38967576544 -2.748926878337 -1401.71188322722 -0.322207461777 -1401.69197408083 0.019909146394 -1401.85195360370 -0.159979522873 -1401.95929727096 -0.107343667260 -1401.95927709327 0.000020177695 -1401.96454849158 -0.005271398315 -1401.96512703527 -0.000578543685 -1401.96523527872 -0.000108243454 -1401.96526690849 -0.000031629766 -1401.96527612877 -0.000009220289 -1401.96536537690 -0.000089248127 -1401.96536667698 -0.000001300075 -1401.96536577132 0.000000905653 -1401.96536826484 -0.000002493515 -1401.96536849830 -0.000000233457 -1401.96536851042 -0.000000012121 -1401.96536851140 -0.000000000984 -1401.96536851152 -0.000000000114 -1401.96536851156 -0.000000000050 -1401.96536851158 -0.000000000018 -1401.96536851 24 1.396460457269e+03 -6.786803535542e+03 2.240784832084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 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= 402652596 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= 700000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 8.43D+02 1.74D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.24D+02 3.04D+00. 102 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.35D-01 1.79D-01. 102 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.49D-04 2.76D-03. 92 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.33D-07 4.61D-05. 16 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.87D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.63D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.608 -10.414 154.636 -3.931 17.692 152.688 565.147 -23.799 326.208 -26.969 82.908 354.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3387.300S 2018-03-23T17:43:46.000+01:00 -88.32320 -18.82668 -18.78951 -18.78330 -18.78149 -18.78144 -14.07619 -14.07387 -14.04464 -10.05043 -10.02725 -9.98748 -9.98231 -9.98123 -9.97506 -9.95548 -9.95487 -9.95004 -9.94879 -9.94492 -9.92129 -7.91400 -5.93365 -5.93259 -5.93101 -1.03074 -0.99507 -0.98889 -0.97828 -0.96416 -0.89943 -0.83393 -0.83081 -0.79265 -0.74353 -0.72407 -0.70786 -0.69443 -0.66520 -0.62099 -0.59967 -0.58976 -0.55865 -0.54775 -0.52165 -0.50004 -0.49096 -0.48008 -0.47260 -0.46497 -0.45520 -0.44559 -0.43375 -0.43024 -0.42183 -0.42013 -0.40698 -0.40234 -0.40032 -0.39630 -0.39002 -0.38140 -0.37711 -0.36827 -0.35728 -0.35229 -0.34686 -0.34065 -0.33385 -0.32250 -0.28732 -0.27513 -0.27185 -0.27020 -0.26652 -0.25787 -0.25592 -0.25127 -0.24516 -0.23621 -0.20838 -0.14620 -0.09858 -0.09671 -0.08112 -0.07537 -0.06117 -0.02585 -0.01924 -0.00286 0.02167 0.04425 0.06284 0.06760 0.07192 0.07934 0.08845 0.10218 0.10766 0.11161 0.11516 0.12302 0.12848 0.13007 0.13412 0.13595 0.14657 0.15632 0.15925 0.17757 0.18022 0.18551 0.19663 0.21126 0.22390 0.22900 0.23379 0.24081 0.24628 0.24976 0.25860 0.26778 0.27607 0.28132 0.29599 0.29944 0.30523 0.30673 0.31365 0.31773 0.32467 0.32720 0.33681 0.34931 0.35690 0.35789 0.36499 0.37002 0.38018 0.38865 0.39160 0.39478 0.40001 0.40525 0.41113 0.41406 0.42620 0.43587 0.44841 0.46165 0.46912 0.48432 0.49122 0.50212 0.51686 0.52516 0.53028 0.54063 0.55802 0.56255 0.58286 0.58884 0.59387 0.59988 0.61053 0.62106 0.64214 0.64832 0.67440 0.67971 0.68409 0.71790 0.73114 0.74722 0.77111 0.77957 0.78255 0.79728 0.80019 0.81903 0.82744 0.85152 0.86517 0.87133 0.87551 0.88952 0.89526 0.90787 0.91956 0.93175 0.94667 0.94952 0.96715 0.98131 0.98893 1.00911 1.01735 1.04099 1.05123 1.05852 1.07643 1.09887 1.10460 1.13260 1.15188 1.16413 1.21301 1.21386 1.24130 1.31719 1.32342 1.38630 1.41310 1.48013 1.48846 1.52409 1.63498 1.68840 1.75802 5.02101 5.04000 5.08256 7.33510 22.23624 22.36264 22.46887 22.48882 22.49952 22.53420 22.57937 22.59028 22.59989 22.63165 22.67061 22.73632 31.36614 31.44673 31.54595 41.41625 41.42486 41.47958 41.50128 41.55038 191.57429 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.950811 -0.176903 -0.165796 -0.183312 -0.533844 -0.532496 -0.093873 -0.095999 -0.718276 -0.053629 -0.506304 -0.306966 0.218187 0.235794 -0.773909 0.192894 -0.040901 -0.321828 -0.262061 -0.213701 -0.211608 0.248690 0.266986 0.240982 0.252996 0.238047 0.279335 0.254425 0.273761 0.285762 0.290532 0.286105 0.338346 0.337755 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 21 S O O O O O N N N C C C C C C C C C C C C 0.950811 -0.176903 -0.165796 -0.183312 -0.533844 -0.532496 -0.093873 -0.095999 -0.042175 -0.053629 0.009373 0.187012 0.218187 0.235794 -0.002101 0.192894 -0.040901 -0.048067 0.023700 0.076831 0.074497 0.00000 3.73781083e-01 1.10521093e+00 -2.96433364e+00 3.39608399e+02 -1.04143045e+01 1.54635556e+02 -3.93097948e+00 1.76922558e+01 1.52688486e+02 -2.6363 -0.2408 -0.0017 -0.0012 -0.0010 6.9888 15.9676 29.1816 31.6930 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 14.7853 29.1651 31.6816 37.5023 60.0178 77.8161 96.2377 108.0746 111.3044 140.3128 146.6133 164.2894 183.9435 205.6280 218.9527 228.9688 262.1324 270.2396 280.4213 309.6708 315.1006 322.3264 356.3587 393.8697 416.4756 430.4480 461.4163 473.7277 494.2108 519.5919 545.6449 566.7871 587.8149 615.1327 620.5112 658.0316 669.0143 731.2471 746.0621 796.7017 802.6304 808.6297 843.9334 852.2922 870.1759 896.2944 909.4878 924.3723 964.0990 982.3785 987.1597 991.7570 997.6867 1007.6380 1020.1874 1042.9476 1046.2288 1070.3706 1100.3538 1108.7208 1114.0754 1152.9453 1168.4466 1193.4516 1198.8756 1219.3147 1283.5151 1300.1695 1347.7839 1366.2454 1378.5453 1394.6905 1406.6716 1444.7269 1446.1366 1456.7557 1466.8363 1482.4323 1534.3981 1579.7989 1596.1225 1617.4252 1711.1501 2993.7715 3025.5224 3050.4142 3082.7257 3092.5756 3125.1957 3129.9941 3155.6652 3159.7637 3176.3319 3178.4443 3362.0932 3528.5761 6.6748 4.8616 5.2501 5.0222 5.7520 6.3413 7.7121 1.6528 4.3380 5.5051 6.7038 7.0977 1.0909 3.6835 8.1578 4.7339 2.5368 2.8510 6.1500 7.1332 5.1183 6.7312 5.7565 4.7232 3.6220 10.6578 7.4619 3.9869 4.6737 3.7202 3.2471 4.8048 6.0372 7.1232 4.1674 5.4054 4.2872 4.3459 5.0424 2.7663 2.5553 3.1152 4.3435 1.2496 1.5602 3.1529 3.9662 2.8957 2.1910 2.1826 1.4230 4.5892 1.3762 2.8894 2.7762 5.8530 2.7193 1.4772 3.3770 1.4835 2.0525 1.5679 1.6282 1.5972 1.9607 1.8810 1.2659 1.3814 1.3012 1.2465 5.5286 10.3222 4.1997 1.0743 1.0666 2.2368 1.0866 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