Gaussian 09 GINC-KIMIK2068 CBGUSER 000292717 EM64L-G09RevD.01 9-Apr-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 244.22759999999988 0 1 AuxInfo=1/0/N:17,18,15,16,14,13,5,6,7,8,11,12,10,9,4,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:32S1ONN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3;s4s9;;s4s11;s10;s11s13;s11;s12;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19653.inp" -scrdir="/scratch/" chk=000292717.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 000292717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 9 7 8 5 6 9 10 12 7 19 20 8 21 22 23 24 25 26 10 13 12 14 15 16 14 27 28 17 29 18 30 18 31 32 1.6682 1.4391 1.4426 1.4889 1.4909 1.3449 1.3348 1.3902 1.5387 1.1116 1.1165 1.5356 1.115 1.1191 1.106 1.1043 1.1044 1.1058 1.4935 1.4365 1.4245 1.4297 1.4291 1.4346 1.3714 1.0916 1.0908 1.3723 1.0895 1.3708 1.0911 1.428 1.0897 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 10 3 3 3 7 7 19 3 3 3 8 8 21 2 2 2 5 5 23 2 2 2 6 6 25 1 1 3 4 4 9 12 12 14 4 4 11 10 10 14 11 11 13 11 11 17 12 12 18 15 15 18 16 16 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 8 6 9 9 12 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 3 10 10 9 13 13 14 15 15 11 16 16 14 27 27 13 28 28 17 29 29 18 30 30 18 31 31 17 32 32 112.756 112.7266 124.889 122.3748 118.2903 109.4685 111.9764 108.3882 110.4311 110.4254 106.088 109.3934 108.2516 111.6938 110.7423 110.2719 106.4437 110.6724 102.4405 109.3142 111.8269 112.0675 110.0907 110.6018 109.3285 102.3442 112.1334 111.9352 110.0531 122.6127 114.8591 122.5282 117.9554 123.3765 118.5834 118.0138 118.9088 123.077 121.7595 118.3787 119.8615 118.6077 119.43 121.9439 119.941 119.0345 121.0226 120.2087 118.7009 121.09 119.5627 118.3107 122.1248 120.7025 120.8026 118.4947 120.7555 120.7156 118.5286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 12 12 10 10 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 3 3 4 4 9 9 14 14 15 15 12 12 15 15 12 12 14 14 4 4 11 11 10 10 27 27 11 11 29 29 12 12 30 30 15 15 31 31 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 5 23 24 6 25 26 7 19 20 7 19 20 8 21 22 8 21 22 1 10 1 10 9 13 11 16 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 4 13 4 13 14 27 14 27 4 16 4 16 13 28 13 28 17 29 17 29 18 30 18 30 11 28 11 28 18 31 18 31 17 32 17 32 16 32 16 32 -58.8704 -178.223 65.0293 59.0907 -64.8544 178.4833 -54.3838 -177.1978 66.119 124.5098 1.6958 -114.9874 54.5941 -66.1665 176.9625 -124.3314 114.908 -1.963 -178.1784 1.8995 0.6133 -179.3089 175.4233 -1.1779 1.2167 -178.9497 54.9987 168.524 -67.3057 178.7265 -67.7482 56.4221 -64.2548 49.2705 173.4408 -55.3026 67.0158 -168.7307 63.9303 -173.7514 -49.4979 -178.5174 -56.1991 68.0545 -123.0576 53.7104 56.8701 -126.3619 0.471 178.9434 -176.1101 2.3623 -0.5583 179.6105 179.6578 -0.1735 -0.1699 -179.6662 179.6044 0.1081 0.0705 179.8493 -179.7019 0.0769 -179.7033 0.7732 0.1336 -179.3899 0.2265 179.7126 -178.2055 1.2806 0.073 179.8764 -179.7004 0.1031 0.0104 -179.7933 179.515 -0.2887 -0.1156 179.6923 -179.9235 -0.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8728 LenP2D= 28329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.56D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00547 0.00636 0.00972 0.01550 0.01688 0.01725 0.01756 0.01839 0.01923 0.01933 0.01969 0.01998 0.02084 0.02095 0.02126 0.02169 0.02222 0.02276 0.02922 0.03155 0.03822 0.04362 0.04954 0.05064 0.05487 0.05805 0.06180 0.06365 0.08779 0.08947 0.09045 0.09188 0.10887 0.11656 0.11865 0.13250 0.15330 0.15998 0.16000 0.16001 0.16014 0.16024 0.16507 0.16791 0.22000 0.22327 0.22730 0.23333 0.24385 0.24797 0.24969 0.25251 0.26896 0.27521 0.28224 0.28768 0.31536 0.31853 0.31972 0.32119 0.32460 0.33044 0.33058 0.33169 0.33239 0.33443 0.33779 0.34610 0.34700 0.34727 0.34795 0.34851 0.34875 0.35155 0.37463 0.38203 0.38691 0.39257 0.39495 0.40304 0.41449 0.42533 0.46075 0.48635 0.49271 0.50176 0.53169 0.56942 0.59286 RFO step: Lambda=-3.58183759D-08. 1 2 0.00046901 0.00000017 0.00000058 0.00000056 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.26939 2.77632 2.78590 2.81093 2.80603 2.58892 2.55958 2.62450 2.91856 2.07370 2.09095 2.91026 2.09277 2.08516 2.08336 2.10159 2.09908 2.08215 2.84587 2.71983 2.73797 2.71159 2.70370 2.70545 2.63094 2.06446 2.07119 2.64210 2.07249 2.64150 2.06820 2.70567 2.07008 2.07012 1.91494 1.95381 2.20002 2.12745 2.06623 1.91102 1.92702 1.89225 1.93390 1.91844 1.88056 1.92427 1.88314 1.89067 1.91456 1.93968 1.91050 1.95196 1.84405 1.91894 1.92358 1.91485 1.90913 1.94019 1.91940 1.84318 1.91755 1.93135 1.91089 2.16272 2.03859 2.08069 2.05584 2.14318 2.08187 2.04789 2.08092 2.15438 2.13608 2.06515 2.08194 2.08076 2.07010 2.13220 2.09180 2.08636 2.10499 2.10089 2.07949 2.10280 2.09889 2.05623 2.12807 2.10077 2.09690 2.08552 2.10296 2.09503 2.08519 -1.02038 -3.11349 1.11140 1.01459 -1.11300 3.11007 -0.95989 -3.09369 1.13311 2.11600 -0.01781 -2.07419 0.96845 -1.12208 3.09441 -2.11058 2.08208 0.01539 -2.97776 0.21786 0.09204 -2.99552 3.04948 -0.01878 0.02656 -3.12116 0.98909 3.03492 -1.14503 3.11878 -1.11858 0.98466 -1.08779 0.95804 3.06127 -0.99024 1.13842 -3.03261 1.08118 -3.07335 -0.96120 -3.08691 -0.95825 1.15390 -2.34124 0.72969 0.75013 -2.46213 -0.00587 3.11930 -3.07309 0.05208 -0.00977 3.13800 3.13059 -0.00482 -0.01535 3.13511 3.12753 -0.00520 0.00148 3.14055 -3.14143 -0.00235 -3.13027 0.01464 0.00539 -3.13289 0.02296 -3.12759 -3.10160 0.03103 0.00137 3.14085 -3.13767 0.00181 -0.00258 3.14120 3.13555 -0.00385 -0.00085 3.13856 -3.14034 -0.00093 0.00003 0.00002 -0.00001 0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00005 0.00001 0.00002 0.00006 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00004 -0.00007 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00009 -0.00001 -0.00001 -0.00015 -0.00013 0.00016 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-0.00004 0.00005 0.00002 -0.00003 0.00003 -0.00008 -0.00001 0.00007 0.00010 0.00009 0.00012 -0.00002 -0.00002 0.00000 0.00001 0.00005 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00005 -0.00003 0.00004 0.00009 -0.00007 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00013 -0.00002 0.00014 0.00008 0.00000 -0.00002 -0.00009 0.00022 -0.00006 -0.00006 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00008 -0.00004 -0.00005 0.00007 0.00008 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00006 0.00004 -0.00003 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 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-0.00025 0.00014 0.00011 0.00006 -0.00002 0.00001 -0.00018 0.00033 -0.00015 0.00001 -0.00010 -0.00002 0.00011 0.00001 -0.00008 0.00009 -0.00013 -0.00003 -0.00008 0.00010 0.00010 0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00008 -0.00009 0.00017 0.00009 -0.00007 -0.00002 -0.00004 -0.00003 0.00007 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00008 0.00004 0.00007 -0.00011 0.00003 0.00009 -0.00012 0.00000 -0.00012 0.00012 -0.00002 -0.00011 0.00013 -0.00017 -0.00020 -0.00019 0.00012 0.00016 0.00015 -0.00043 -0.00084 -0.00074 -0.00048 -0.00088 -0.00078 0.00025 0.00030 0.00015 0.00029 0.00035 0.00019 -0.00018 -0.00027 -0.00024 -0.00033 -0.00005 -0.00008 0.00005 0.00008 0.00043 0.00037 0.00055 0.00064 0.00058 0.00076 0.00076 0.00070 0.00088 -0.00021 -0.00024 -0.00023 -0.00028 -0.00031 -0.00030 -0.00022 -0.00025 -0.00024 -0.00016 -0.00013 -0.00008 -0.00005 0.00005 0.00009 0.00001 0.00005 0.00002 -0.00001 0.00007 0.00004 -0.00006 -0.00014 -0.00011 -0.00019 0.00001 -0.00001 0.00006 0.00004 -0.00009 -0.00004 -0.00005 0.00000 0.00002 0.00010 -0.00001 0.00007 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 3.26951 2.77642 2.78589 2.81099 2.80619 2.58885 2.55959 2.62450 2.91852 2.07370 2.09098 2.91031 2.09276 2.08515 2.08336 2.10156 2.09907 2.08216 2.84585 2.71981 2.73801 2.71157 2.70362 2.70539 2.63092 2.06446 2.07118 2.64214 2.07247 2.64153 2.06820 2.70555 2.07007 2.07011 1.91482 1.95356 2.20016 2.12756 2.06629 1.91100 1.92703 1.89207 1.93423 1.91828 1.88057 1.92417 1.88312 1.89077 1.91457 1.93959 1.91059 1.95183 1.84402 1.91886 1.92368 1.91495 1.90918 1.94023 1.91937 1.84317 1.91751 1.93137 1.91091 2.16264 2.03850 2.08086 2.05593 2.14311 2.08185 2.04785 2.08088 2.15445 2.13606 2.06518 2.08193 2.08079 2.07009 2.13218 2.09184 2.08640 2.10491 2.10092 2.07956 2.10270 2.09891 2.05631 2.12795 2.10077 2.09678 2.08564 2.10295 2.09492 2.08532 -1.02055 -3.11369 1.11121 1.01471 -1.11283 3.11022 -0.96032 -3.09453 1.13237 2.11552 -0.01869 -2.07498 0.96870 -1.12177 3.09456 -2.11029 2.08242 0.01558 -2.97793 0.21759 0.09180 -2.99585 3.04943 -0.01887 0.02661 -3.12107 0.98952 3.03528 -1.14448 3.11942 -1.11800 0.98542 -1.08703 0.95873 3.06215 -0.99044 1.13818 -3.03284 1.08090 -3.07366 -0.96150 -3.08713 -0.95850 1.15366 -2.34140 0.72956 0.75005 -2.46218 -0.00582 3.11938 -3.07308 0.05212 -0.00975 3.13799 3.13067 -0.00478 -0.01540 3.13497 3.12742 -0.00539 0.00148 3.14054 -3.14137 -0.00231 -3.13036 0.01460 0.00534 -3.13289 0.02298 -3.12749 -3.10161 0.03110 0.00134 3.14082 -3.13768 0.00180 -0.00256 3.14125 3.13552 -0.00385 -0.00083 3.13856 -3.14033 -0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.003304 0.000469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.901168e-08 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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 9 7 8 5 6 9 10 12 7 19 20 8 21 22 23 24 25 26 10 13 12 14 15 16 14 27 28 17 29 18 30 18 31 32 1.7301 1.4692 1.4742 1.4875 1.4849 1.37 1.3545 1.3888 1.5444 1.0974 1.1065 1.54 1.1074 1.1034 1.1025 1.1121 1.1108 1.1018 1.506 1.4393 1.4489 1.4349 1.4307 1.4317 1.3922 1.0925 1.096 1.3981 1.0967 1.3978 1.0944 1.4318 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 6 10 3 3 3 7 7 19 3 3 3 8 8 21 2 2 2 5 5 23 2 2 2 6 6 25 1 1 3 4 4 9 12 12 14 4 4 11 10 10 14 11 11 13 11 11 17 12 12 18 15 15 18 16 16 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 8 6 9 9 12 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 3 10 10 9 13 13 14 15 15 11 16 16 14 27 27 13 28 28 17 29 29 18 30 30 18 31 31 17 32 32 109.7179 111.9449 126.0518 121.894 118.3864 109.4932 110.4103 108.4182 110.8044 109.9184 107.7483 110.2525 107.8957 108.3273 109.6959 111.1352 109.4635 111.8392 105.6562 109.9469 110.2128 109.7127 109.3853 111.1649 109.9732 105.6066 109.8672 110.6583 109.486 123.9147 116.8026 119.2149 117.791 122.7953 119.2824 117.3353 119.2278 123.4368 122.3884 118.3246 119.2861 119.2189 118.6078 122.1663 119.8516 119.5397 120.6068 120.3719 119.1462 120.4818 120.2574 117.8132 121.9292 120.3651 120.1435 119.4912 120.491 120.0364 119.4726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 12 12 10 10 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 3 3 4 4 9 9 14 14 15 15 12 12 15 15 12 12 14 14 4 4 11 11 10 10 27 27 11 11 29 29 12 12 30 30 15 15 31 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 5 23 24 6 25 26 7 19 20 7 19 20 8 21 22 8 21 22 1 10 1 10 9 13 11 16 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 4 13 4 13 14 27 14 27 4 16 4 16 13 28 13 28 17 29 17 29 18 30 18 30 11 28 11 28 18 31 18 31 17 32 17 32 16 32 16 -58.4637 -178.3898 63.6784 58.1315 -63.77 178.1938 -54.9975 -177.2554 64.9224 121.2378 -1.0202 -118.8424 55.4879 -64.2904 177.2968 -120.9273 119.2943 0.8816 -170.6129 12.4826 5.2736 -171.6309 174.7224 -1.0762 1.5218 -178.8291 56.6707 173.8879 -65.6054 178.6929 -64.09 56.4167 -62.3258 54.8914 175.3981 -56.7364 65.2266 -173.7558 61.9469 -176.09 -55.0725 -176.867 -54.9039 66.1136 -134.1431 41.8081 42.979 -141.0698 -0.3365 178.7225 -176.0751 2.9839 -0.5598 179.7944 179.3697 -0.2762 -0.8793 179.6285 179.1944 -0.2977 0.0845 179.9403 -179.9905 -0.1348 -179.3515 0.8386 0.3088 -179.5012 1.3155 -179.1978 -177.7085 1.7781 0.0787 179.9574 -179.7751 0.1036 -0.148 179.9777 179.6539 -0.2203 -0.0486 179.8263 -179.9281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22759999999988 AuxInfo=1/0/N:17,18,15,16,14,13,5,6,7,8,11,12,10,9,4,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:32S1ONN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3;s4s9;;s4s11;s10;s11s13;s11;s12;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.145059 0.000000 2.647652 2.842853 0.000000 3.685580 5.486302 3.048607 0.000000 4.059518 2.449884 1.488924 3.112759 0.000000 3.045865 2.449067 1.490914 4.467453 2.480914 0.000000 4.946789 1.439101 2.472148 4.480642 1.538673 2.883886 0.000000 4.178581 1.442564 2.470076 5.474469 2.883582 1.535587 2.399588 0.000000 1.668172 4.104866 1.344939 2.425153 2.513281 2.485772 3.579615 3.556365 0.000000 2.666088 5.060398 2.489889 1.334826 3.000179 3.875931 4.156484 4.801814 1.493492 0.000000 5.146449 7.405363 5.148141 2.458982 5.154319 6.601156 6.209668 7.412605 4.264592 2.772955 0.000000 4.809428 6.681167 4.393908 1.390172 4.281634 5.839757 5.534879 6.770480 3.703366 2.339500 1.424530 0.000000 3.150927 5.935613 3.606415 2.440309 4.122636 4.889144 4.981388 5.606879 2.519324 1.436514 2.425356 2.784184 0.000000 4.416157 7.044088 4.795289 2.828944 5.060477 6.162165 5.938954 6.867408 3.768779 2.414758 1.429742 2.446767 1.371449 0.000000 6.526063 8.703825 6.545328 3.745059 6.432494 8.009666 7.442894 8.795102 5.691383 4.200170 1.429079 2.457600 3.750830 2.513297 0.000000 5.991636 7.449406 5.342861 2.426162 5.004079 6.732109 6.298637 7.697043 4.848456 3.640905 2.474313 1.434551 4.218685 3.765565 2.829653 0.000000 7.386423 9.260692 7.168308 4.198668 6.891907 8.632890 7.982743 9.476158 6.443308 4.990742 2.428795 2.808870 4.853629 3.754013 1.372320 2.433144 0.000000 7.153171 8.690742 6.645431 3.676428 6.264980 8.062934 7.469009 8.980459 6.084606 4.763077 2.820474 2.424334 5.042972 4.249133 2.433829 1.370785 1.427986 0.000000 4.340522 3.410382 2.165978 2.441979 1.111649 3.455514 2.190310 3.890721 2.675384 2.554792 4.237367 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74102 1.22739 0.97724 1.00890 1.05896 0.89715 1.80723 1.79172 1.79852 0.21038 0.21305 0.21196 0.80104 0.60009 0.68466 0.86946 0.35938 0.75127 1.13234 0.85942 0.94590 0.88093 1.06249 1.06226 1.31057 0.26378 0.25507 0.45562 1.15922 0.83106 0.82781 0.66539 0.97553 0.97973 1.11647 0.08713 0.06830 0.30305 1.15971 0.83028 0.88027 0.77860 0.96306 0.85385 1.12171 -0.03737 0.24683 0.22959 1.17430 0.81419 0.73416 0.63251 0.95238 0.76023 0.92908 0.14354 0.04868 0.17415 1.17429 0.81420 0.73263 0.62339 0.75446 0.95125 0.93728 0.04130 0.14274 0.18461 1.17438 0.81417 0.74747 0.59256 0.73313 0.92379 0.94563 0.04208 0.15077 0.18525 1.17438 0.81418 0.74816 0.59486 0.93780 0.73104 0.93240 0.15975 0.03930 0.18020 1.17442 0.81389 0.76445 0.60142 0.89910 0.91101 0.76507 0.20048 0.04209 0.24447 1.17438 0.81387 0.76901 0.37324 0.89726 0.78051 0.89913 -0.11889 0.22480 0.03316 1.17432 0.81388 0.75899 0.39213 0.92263 0.78925 0.91480 -0.15449 0.17774 -0.21070 1.17435 0.81381 0.76424 0.40346 0.86354 0.79530 0.93195 0.14479 0.19332 0.03291 1.17437 0.81399 0.75661 0.51675 0.93298 0.77414 0.91716 0.06231 0.20538 0.11237 1.17437 0.81399 0.75701 0.52334 0.93124 0.76225 0.93118 0.05638 0.20800 0.14862 1.17435 0.81402 0.75402 0.53406 0.90971 0.77897 0.94272 0.08035 0.22989 0.17323 1.17438 0.81400 0.75693 0.52649 0.92716 0.76668 0.92901 0.02746 0.21566 0.18880 1.17438 0.81411 0.75501 0.52947 0.93898 0.77077 0.91115 0.16206 0.22269 -0.02965 1.17439 0.81412 0.75676 0.52447 0.92757 0.77013 0.92205 0.02156 0.23324 0.07305 0.50407 0.24005 0.50656 0.26029 0.50695 0.25699 0.49437 0.24870 0.51323 0.26063 0.51540 0.28440 0.51492 0.27540 0.51324 0.25912 0.51123 0.22226 0.51693 0.23552 0.51827 0.24276 0.51379 0.22099 0.51837 0.24759 0.51791 0.24565 -1.5205 -3.1326 -0.7612 3.5644 -99.0462 -124.4263 -104.3861 3.4776 2.0573 0.0190 10.2400 -15.1401 4.9001 3.4776 2.0573 0.0190 -122.0442 -68.5649 39.2150 -33.8772 8.4637 10.3287 -36.5962 -15.1719 23.5957 17.1164 -5612.1244 -1229.9212 -701.2678 283.9662 -23.5093 -86.1946 194.5412 15.9446 150.8353 -1351.4173 -1048.9865 -335.2473 64.4723 1.1835 -13.0950 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 0 244.22759999999988 AuxInfo=1/0/N:17,18,15,16,14,13,5,6,7,8,11,12,10,9,4,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:32S1ONN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3;s4s9;;s4s11;s10;s11s13;s11;s12;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220847 0.000000 2.741360 2.901533 0.000000 3.861371 5.404703 2.940013 0.000000 4.150106 2.496377 1.487480 2.963221 0.000000 3.127213 2.486880 1.484889 4.342358 2.463407 0.000000 4.974749 1.469165 2.476102 4.364069 1.544435 2.873743 0.000000 4.182717 1.474237 2.481898 5.376582 2.890866 1.540044 2.406932 0.000000 1.730085 4.170178 1.369999 2.450435 2.547176 2.496284 3.593077 3.561682 0.000000 2.758774 5.134671 2.481706 1.354470 2.995047 3.865956 4.184973 4.834425 1.505971 0.000000 5.280442 7.511136 5.153314 2.486719 5.142915 6.599859 6.282060 7.495722 4.312791 2.809217 0.000000 4.974282 6.627344 4.305233 1.388824 4.151925 5.726827 5.455597 6.706413 3.727079 2.356277 1.448870 0.000000 3.164033 6.174412 3.691549 2.453137 4.218909 4.992394 5.167389 5.803203 2.541606 1.439271 2.446642 2.794420 0.000000 4.482078 7.273236 4.867370 2.853554 5.135680 6.249964 6.120508 7.061410 3.813164 2.442564 1.434914 2.463239 1.392234 0.000000 6.666700 8.800906 6.543215 3.771340 6.408797 7.997174 7.511820 8.875987 5.740796 4.237848 1.430736 2.484070 3.777734 2.523576 0.000000 6.185853 7.275707 5.201946 2.421831 4.795278 6.543219 6.115768 7.535044 4.868808 3.655972 2.485607 1.431661 4.226021 3.775285 2.847808 0.000000 7.578848 9.266224 7.131794 4.233929 6.812683 8.566628 7.972762 9.482506 6.505970 5.044674 2.454510 2.845704 4.900008 3.788501 1.398141 2.456601 0.000000 7.369926 8.574578 6.552110 3.703536 6.108550 7.921097 7.347816 8.879160 6.137078 4.809286 2.845312 2.453632 5.079726 4.278843 2.455334 1.397821 1.431778 0.000000 4.397110 3.444289 2.134310 2.303260 1.097354 3.415484 2.189378 3.879795 2.677677 2.530467 4.226655 3.286131 3.640264 4.340872 5.428259 3.950447 5.825336 5.192164 0.000000 4.769491 2.777558 2.115875 3.279911 1.106482 2.737705 2.184939 3.308162 3.230794 3.652618 5.613479 4.417534 5.001305 5.824647 6.802955 4.766975 7.007341 6.103356 1.780099 0.000000 3.885428 2.758569 2.107594 4.593540 2.724378 1.107446 3.280011 2.178942 3.187588 4.412938 7.006886 5.957983 5.686442 6.853511 8.354896 6.563745 8.765230 7.961203 3.726290 2.530348 0.000000 2.512007 3.446261 2.110173 4.731463 3.404288 1.103418 3.861463 2.194245 2.558366 4.052266 6.847047 6.102202 5.016097 6.343988 8.266893 7.027457 8.936584 8.385438 4.228634 3.733705 1.805079 0.000000 6.013876 2.061087 3.433095 4.855748 2.185703 3.854510 1.102466 3.335300 4.534396 4.908054 6.659734 5.785036 5.880410 6.668649 7.767411 6.244117 8.086649 7.392936 2.560245 2.493026 4.063749 4.893035 0.000000 4.824354 2.123683 2.772419 4.531853 2.186497 3.296179 1.112112 2.689932 3.574356 4.091571 6.132864 5.546689 4.799042 5.766963 7.364013 6.388916 7.984727 7.550072 2.508617 3.102172 3.978415 4.090593 1.807245 0.000000 3.971539 2.127425 2.779350 5.547537 3.313142 2.183640 2.691793 1.110785 3.543573 4.778019 7.414001 6.822871 5.503000 6.792567 8.799253 7.804844 9.544368 9.098274 4.115369 4.002731 3.098310 2.505054 3.679491 2.495054 0.000000 4.875763 2.064315 3.438921 6.358131 3.869312 2.187016 3.333029 1.101826 4.491583 5.839560 8.540230 7.711016 6.819971 8.104458 9.927082 8.490341 10.508605 9.854497 4.907206 4.091288 2.493662 2.583798 4.113923 3.677061 1.806761 0.000000 2.834517 6.281380 3.930819 3.415856 4.672601 5.037272 5.414652 5.726537 2.722750 2.184195 3.453954 3.884728 1.092467 2.179739 4.694689 5.315904 5.900721 6.158964 4.264662 5.555569 5.874189 4.891586 6.234090 4.893246 5.250642 6.694809 0.000000 5.139248 8.139098 5.811261 3.949542 6.116725 7.149818 6.984470 7.885230 4.704812 3.446016 2.193404 3.463119 2.166430 1.096027 2.774084 4.670951 4.163085 4.941979 5.322218 6.864028 7.823846 7.170508 7.531992 6.510278 7.503079 8.924392 2.532108 0.000000 7.150111 9.551191 7.293515 4.664796 7.236003 8.741086 8.251368 9.569451 6.389828 4.903384 2.185914 3.475601 4.147783 2.765937 1.096714 3.944518 2.170995 3.453630 6.255566 7.725067 9.187191 8.941176 8.537600 7.982793 9.386277 10.632532 4.894542 2.564206 0.000000 6.312534 6.893717 5.004824 2.613739 4.489203 6.218200 5.845081 7.229638 4.918245 3.963820 3.465329 2.170170 4.831440 4.631744 3.941980 1.094446 3.461770 2.184008 3.798870 4.219192 6.067247 6.784608 5.908072 6.302219 7.648089 8.112993 5.890403 5.604658 5.038654 0.000000 8.626494 10.310118 8.223538 5.329029 7.869830 9.660374 8.993201 10.561163 7.591275 6.120790 3.449257 3.941038 5.886370 4.684791 2.166335 3.441092 1.095440 2.189571 6.865896 8.046437 9.849470 10.030214 9.053244 8.988574 10.611344 11.591432 6.844513 4.881218 2.504562 4.361478 0.000000 8.303099 9.201832 7.329639 4.584662 6.781516 8.641027 8.006249 9.598049 7.032278 5.779204 3.940669 3.448174 6.147764 5.374298 3.440189 2.164918 2.189382 1.095458 5.908957 6.631132 8.569609 9.158086 7.946350 8.304529 9.900897 10.536447 7.232480 6.021628 4.349739 2.525050 2.510025 0.000000 0.7487109 0.2114375 0.1805285 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49874 LenC2= 8718 LenP2D= 28302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1123.43769881121 -1123.48567289242 -0.047974081204 -1123.57968624636 -0.094013353944 -1123.60012682957 -0.020440583203 -1123.62293851080 -0.022811681239 -1123.62440157810 -0.001463067291 -1123.62449717509 -0.000095596994 -1123.62455236443 -0.000055189344 -1123.62456348328 -0.000011118849 -1123.62450632946 0.000057153824 -1123.62450595269 0.000000376770 -1123.62450669659 -0.000000743903 -1123.62450681815 -0.000000121559 -1123.62450687120 -0.000000053047 -1123.62450687421 -0.000000003011 -1123.62450687428 -0.000000000073 -1123.62450687433 -0.000000000051 -1123.62450687429 0.000000000039 -1123.62450687 18 1.119607962228e+03 -5.360208218487e+03 1.754499064993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.98228403e-01 -1.23247069e+00 -2.99475641e-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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006149315 0.040594644 -0.013403356 0.014867031 -0.013308676 0.007803581 0.009114959 -0.018427257 0.009356537 -0.005771586 -0.006601959 0.012166102 -0.009503225 -0.004810119 0.004386011 0.005072128 0.010100794 0.003529904 -0.001688108 -0.008137860 0.006519459 0.008395052 0.002284981 0.005332255 -0.007899577 -0.005887934 -0.002829305 0.006664000 -0.004272472 -0.004869397 -0.008279381 0.000308704 -0.006995005 0.007970855 -0.000397788 0.013095831 0.012981105 0.004884502 -0.001166164 -0.013449736 -0.003150796 -0.004234159 0.009983712 0.005383544 -0.014085692 0.020573467 0.005256808 -0.000645058 -0.012060385 -0.005595333 0.013080470 -0.019711627 -0.004824268 0.000541006 0.006344789 0.006228003 -0.000528115 0.001834321 0.000060149 -0.005795511 -0.000656848 -0.003281445 -0.004262057 -0.008490212 -0.009331331 0.000513560 -0.007668182 0.001091786 -0.002505560 -0.005479290 0.000548226 -0.004146701 -0.001346222 0.004971321 -0.003920406 -0.002026282 0.007349323 -0.003014909 0.001082924 0.000253203 0.000366460 -0.001153848 0.000009630 -0.003406052 -0.002616523 0.000304903 -0.004221083 0.001988802 0.000122193 0.001244009 -0.003904760 -0.000641168 -0.001286367 -0.001316671 -0.001084306 0.003379711 0.040594644 0.008315006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1123.63555072397 -1123.63556066118 -0.000009937205 -1123.63556055255 0.000000108628 -1123.63556070971 -0.000000157164 -1123.63556073787 -0.000000028157 -1123.63556074507 -0.000000007195 -1123.63556074547 -0.000000000408 -1123.63556074554 -0.000000000071 -1123.63556074552 0.000000000025 -1123.63556075 9 1.118995366192e+03 -5.339407338338e+03 1.744447377847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.034710 -18.772551 -14.058761 -14.008829 -9.986178 -9.963706 -9.955388 -9.953701 -9.952565 -9.944465 -9.939430 -9.934065 -9.929616 -9.922528 -9.922445 -9.921965 -9.921741 -9.916613 -7.636446 -5.659890 -5.653144 -5.647258 -0.948729 -0.896855 -0.873298 -0.784914 -0.745054 -0.727406 -0.719133 -0.683640 -0.681792 -0.638430 -0.614120 -0.588354 -0.582729 -0.560413 -0.553653 -0.508304 -0.486423 -0.480496 -0.468534 -0.437717 -0.435225 -0.433277 -0.424180 -0.416641 -0.407347 -0.398147 -0.390708 -0.380121 -0.375330 -0.369706 -0.361731 -0.342249 -0.335463 -0.329284 -0.323893 -0.323774 -0.308630 -0.296495 -0.284639 -0.270704 -0.241263 -0.223894 -0.218631 -0.214470 -0.191802 -0.174955 -0.102416 -0.073652 -0.042134 -0.027371 0.028237 0.043430 0.069362 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1.285945 1.312049 1.393210 1.427950 1.451383 1.486536 1.493071 1.688302 5.150026 5.205718 5.218107 7.467521 22.272304 22.437381 22.453854 22.504684 22.534888 22.558670 22.563496 22.587984 22.622261 22.635865 22.660387 22.674064 22.739163 22.762787 31.481940 31.561634 41.507398 191.712282 121.096077 29.118216 22.046671 22.045107 15.957100 15.954652 15.958426 15.958656 15.953694 15.956776 15.956569 15.953513 15.954220 15.955420 15.953990 15.954915 15.956024 15.954246 18.391648 17.450895 17.463129 17.469531 2.341441 1.929313 1.877193 1.563825 1.672541 1.697403 1.507177 1.761068 1.657405 1.928627 1.578755 1.779990 1.629547 1.630805 1.419061 1.444514 1.376549 1.361888 1.267823 1.229574 1.656159 1.147992 1.403696 1.309871 1.409075 1.298691 1.368782 1.117684 1.414821 1.257753 1.330746 1.605238 1.211301 1.486903 1.422931 1.178011 1.726193 1.478358 1.206294 1.966391 1.351280 1.782146 1.551152 1.940603 1.880981 1.880657 1.673521 1.574416 1.658301 1.564784 1.763150 2.072113 2.112506 1.194306 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2.839214 3.287061 3.644552 3.102795 3.689130 3.169939 5.179739 13.855524 13.923201 13.849151 29.743088 57.410689 57.411310 57.406729 57.409410 57.411293 57.401360 57.406387 57.377192 57.391202 57.391615 57.397955 57.399336 57.391829 57.378971 80.070984 80.068753 105.847582 495.204431 1.118995366192D+03 PT3053.700S Mon Apr 9 20:09:16 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.009423 -0.228368 -0.013677 -0.026550 -0.363203 -0.356161 -0.309234 -0.312082 -0.416394 0.153553 0.421455 -0.117671 -0.266053 -0.306393 -0.391323 -0.326569 -0.248969 -0.217341 0.255872 0.233148 0.236063 0.256933 0.226144 0.200197 0.209675 0.227640 0.266512 0.247549 0.238967 0.265223 0.234039 0.236439 0.00000 -9.96371 -9.95539 -9.95370 -9.95256 -9.94446 -9.93943 -9.93407 -9.92962 -9.92253 -9.92244 -9.92196 -9.92174 -9.91661 -7.63645 -5.65989 -5.65314 -5.64726 -0.94873 -0.89685 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74104 1.22736 0.97773 1.00875 1.06334 0.89517 1.80681 1.79119 1.79770 0.21058 0.21315 0.21229 0.79357 0.59227 0.67090 0.87505 0.42729 0.73722 1.13243 0.85934 0.95091 0.90027 1.05521 1.05114 1.29398 0.27477 0.26900 0.45185 1.15924 0.83106 0.82696 0.68122 0.98674 0.98011 1.09284 0.12245 0.08185 0.27104 1.15974 0.83026 0.88110 0.79024 0.97243 0.85696 1.09628 -0.00965 0.25500 0.21736 1.17430 0.81417 0.73726 0.62233 0.95048 0.75841 0.93710 0.12945 0.04871 0.18961 1.17428 0.81418 0.73572 0.61755 0.76264 0.95102 0.93698 0.04033 0.13847 0.18756 1.17441 0.81416 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-5616.3083 -1236.2198 -792.0967 277.9758 -16.2548 -87.0638 277.9084 22.9627 222.7896 -1366.3937 -1078.2780 -351.8476 99.2566 -0.1800 -17.4948 0 -1123.6355607 5.001E-9 2.196E-5 7.1605048,-10.4179211,3.2574163,2.3925414,2.2502479,0.7657785 C01 [X(C14H14N2O1S1)] -0.9367589 -1.1473104 -0.085154 @ 0.000014093 0.000024118 -0.000007730 0.000029998 0.000001632 0.000022994 -0.000062212 0.000051709 -0.000056876 -0.000022191 0.000002566 -0.000019984 0.000027542 -0.000047558 -0.000019859 0.000038729 -0.000004995 0.000036199 -0.000053710 -0.000003113 -0.000012792 -0.000012336 -0.000015847 -0.000006305 -0.000007694 -0.000075745 0.000047533 0.000033746 0.000024715 -0.000004794 -0.000028230 0.000003313 -0.000031826 -0.000002558 -0.000000730 0.000027041 -0.000014006 -0.000000712 0.000002360 0.000014904 0.000011030 0.000015871 0.000034609 0.000020232 -0.000011147 0.000020539 0.000011504 -0.000022732 0.000007448 0.000000162 0.000039627 -0.000039126 0.000007456 -0.000034937 -0.000009923 0.000008146 0.000013510 0.000003507 -0.000002424 0.000009982 -0.000004441 -0.000012368 0.000005344 0.000012487 -0.000010550 0.000005268 0.000000492 -0.000008209 -0.000002697 0.000009597 -0.000002391 0.000008902 -0.000003015 -0.000010636 0.000009092 0.000002462 -0.000013503 0.000007611 0.000005120 0.000002058 0.000003438 0.000013114 0.000007653 -0.000002795 -0.000002975 0.000008364 0.000002555 -0.000015498 -0.000001769 0.000000733 0.000001333 0.000016956 -0.000021108 0.000008193 0.000008933 -0.000002477 244.22759999999988 AuxInfo=1/0/N:17,18,15,16,14,13,5,6,7,8,11,12,10,9,4,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:32S1ONN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3;s4s9;;s4s11;s10;s11s13;s11;s12;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000292717 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22759999999988 0 1 AuxInfo=1/0/N:17,18,15,16,14,13,5,6,7,8,11,12,10,9,4,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:32S1ONN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3;s4s9;;s4s11;s10;s11s13;s11;s12;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20348.inp" -scrdir="/scratch/" chk=000292717-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 000292717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000267 0.000057 0.059880 0.022992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.3290499084 216 500 216 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.22759999999988 AuxInfo=1/0/N:17,18,15,16,14,13,5,6,7,8,11,12,10,9,4,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:32S1ONN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3;s4s9;;s4s11;s10;s11s13;s11;s12;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220847 0.000000 2.741361 2.901533 0.000000 3.861371 5.404703 2.940013 0.000000 4.150106 2.496377 1.487480 2.963221 0.000000 3.127213 2.486880 1.484888 4.342358 2.463406 0.000000 4.974749 1.469165 2.476102 4.364070 1.544436 2.873743 0.000000 4.182717 1.474237 2.481898 5.376583 2.890866 1.540044 2.406933 0.000000 1.730085 4.170179 1.370000 2.450435 2.547176 2.496284 3.593078 3.561682 0.000000 2.758774 5.134671 2.481706 1.354469 2.995046 3.865955 4.184973 4.834425 1.505971 0.000000 5.280442 7.511136 5.153314 2.486719 5.142914 6.599859 6.282060 7.495722 4.312791 2.809218 0.000000 4.974282 6.627345 4.305233 1.388824 4.151925 5.726827 5.455597 6.706414 3.727079 2.356278 1.448869 0.000000 3.164033 6.174412 3.691549 2.453137 4.218908 4.992393 5.167389 5.803202 2.541606 1.439271 2.446642 2.794420 0.000000 4.482078 7.273236 4.867370 2.853554 5.135679 6.249964 6.120508 7.061410 3.813164 2.442565 1.434913 2.463238 1.392234 0.000000 6.666700 8.800906 6.543215 3.771340 6.408796 7.997174 7.511820 8.875987 5.740796 4.237848 1.430736 2.484069 3.777734 2.523576 0.000000 6.185853 7.275708 5.201946 2.421831 4.795278 6.543219 6.115768 7.535044 4.868808 3.655972 2.485606 1.431660 4.226021 3.775285 2.847808 0.000000 7.578847 9.266224 7.131793 4.233929 6.812682 8.566627 7.972762 9.482506 6.505970 5.044674 2.454510 2.845704 4.900008 3.788500 1.398141 2.456601 0.000000 7.369926 8.574578 6.552110 3.703536 6.108550 7.921096 7.347816 8.879161 6.137078 4.809286 2.845312 2.453632 5.079726 4.278843 2.455334 1.397821 1.431777 0.000000 4.397110 3.444289 2.134310 2.303261 1.097354 3.415484 2.189378 3.879795 2.677678 2.530466 4.226655 3.286131 3.640264 4.340872 5.428259 3.950447 5.825336 5.192164 0.000000 4.769491 2.777557 2.115875 3.279912 1.106482 2.737705 2.184938 3.308162 3.230795 3.652618 5.613479 4.417535 5.001305 5.824647 6.802955 4.766976 7.007341 6.103356 1.780098 0.000000 3.885428 2.758569 2.107593 4.593540 2.724378 1.107446 3.280011 2.178942 3.187588 4.412937 7.006886 5.957983 5.686441 6.853511 8.354895 6.563745 8.765230 7.961202 3.726290 2.530348 0.000000 2.512007 3.446261 2.110173 4.731463 3.404288 1.103419 3.861463 2.194245 2.558366 4.052266 6.847047 6.102203 5.016097 6.343989 8.266893 7.027457 8.936584 8.385438 4.228635 3.733705 1.805079 0.000000 6.013876 2.061087 3.433094 4.855749 2.185703 3.854510 1.102466 3.335300 4.534396 4.908054 6.659734 5.785036 5.880410 6.668648 7.767410 6.244117 8.086648 7.392936 2.560245 2.493025 4.063749 4.893035 0.000000 4.824354 2.123683 2.772419 4.531854 2.186497 3.296178 1.112112 2.689932 3.574356 4.091571 6.132864 5.546689 4.799041 5.766963 7.364013 6.388916 7.984726 7.550073 2.508618 3.102171 3.978415 4.090593 1.807245 0.000000 3.971540 2.127425 2.779350 5.547538 3.313143 2.183641 2.691794 1.110785 3.543574 4.778019 7.414001 6.822871 5.503000 6.792567 8.799254 7.804845 9.544368 9.098275 4.115370 4.002731 3.098311 2.505055 3.679491 2.495053 0.000000 4.875763 2.064315 3.438921 6.358131 3.869312 2.187016 3.333029 1.101826 4.491583 5.839559 8.540230 7.711016 6.819970 8.104458 9.927082 8.490341 10.508605 9.854497 4.907206 4.091288 2.493663 2.583798 4.113922 3.677060 1.806761 0.000000 2.834517 6.281380 3.930819 3.415856 4.672601 5.037272 5.414652 5.726537 2.722750 2.184196 3.453955 3.884728 1.092468 2.179740 4.694689 5.315904 5.900721 6.158964 4.264663 5.555569 5.874189 4.891586 6.234091 4.893246 5.250642 6.694809 0.000000 5.139248 8.139098 5.811262 3.949542 6.116725 7.149818 6.984470 7.885231 4.704812 3.446017 2.193405 3.463118 2.166431 1.096028 2.774084 4.670951 4.163084 4.941979 5.322219 6.864028 7.823846 7.170509 7.531992 6.510278 7.503079 8.924392 2.532109 0.000000 7.150111 9.551192 7.293515 4.664796 7.236003 8.741086 8.251368 9.569451 6.389828 4.903385 2.185914 3.475601 4.147784 2.765937 1.096714 3.944517 2.170995 3.453630 6.255567 7.725067 9.187191 8.941177 8.537600 7.982793 9.386278 10.632532 4.894542 2.564206 0.000000 6.312534 6.893717 5.004824 2.613739 4.489203 6.218200 5.845081 7.229639 4.918246 3.963820 3.465329 2.170170 4.831440 4.631743 3.941980 1.094446 3.461769 2.184007 3.798870 4.219193 6.067247 6.784608 5.908071 6.302219 7.648090 8.112993 5.890403 5.604658 5.038653 0.000000 8.626495 10.310118 8.223539 5.329029 7.869830 9.660374 8.993201 10.561164 7.591276 6.120790 3.449258 3.941038 5.886371 4.684791 2.166336 3.441092 1.095441 2.189571 6.865896 8.046438 9.849471 10.030214 9.053244 8.988574 10.611345 11.591433 6.844514 4.881219 2.504562 4.361478 0.000000 8.303099 9.201832 7.329640 4.584662 6.781515 8.641026 8.006250 9.598049 7.032278 5.779204 3.940669 3.448174 6.147764 5.374297 3.440189 2.164918 2.189382 1.095459 5.908957 6.631132 8.569608 9.158086 7.946350 8.304529 9.900898 10.536447 7.232481 6.021628 4.349739 2.525050 2.510026 0.000000 C14H14N2OS 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 0 244.22759999999988 AuxInfo=1/0/N:17,18,15,16,14,13,5,6,7,8,11,12,10,9,4,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:32S1ONN2CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3;s4s9;;s4s11;s10;s11s13;s11;s12;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7487109 0.2114375 0.1805285 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= 9870 NPrTT= 49874 LenC2= 8718 LenP2D= 28302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1123.45852807478 -1123.49552034537 -0.036992270593 -1123.57889993799 -0.083379592623 -1123.34083096566 0.238068972338 -1123.61482785975 -0.273996894096 -1123.63321792312 -0.018390063367 -1123.63512267553 -0.001904752408 -1123.63545072374 -0.000328048218 -1123.63545982517 -0.000009101423 -1123.63557517405 -0.000115348878 -1123.63557403590 0.000001138144 -1123.63557569752 -0.000001661622 -1123.63557578892 -0.000000091398 -1123.63557586969 -0.000000080767 -1123.63557588255 -0.000000012857 -1123.63557588295 -0.000000000408 -1123.63557588297 -0.000000000013 -1123.63557588298 -0.000000000017 -1123.63557588 18 1.118995235031e+03 -5.339406666468e+03 1.744446805646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 8.05D+02 1.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 3.14D+02 3.15D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 1.08D+00 8.62D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 7.81D-04 1.79D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.26D-07 2.62D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.82D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.70D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.820 -31.909 193.619 11.975 18.833 118.484 531.081 -107.649 477.956 35.371 60.567 222.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2106.100S Mon Apr 9 20:18:14 2018 -88.03473 -18.77254 -14.05877 -14.00884 -9.98620 -9.96372 -9.95538 -9.95370 -9.95257 -9.94446 -9.93943 -9.93407 -9.92963 -9.92253 -9.92246 -9.92197 -9.92174 -9.91661 -7.63647 -5.65991 -5.65316 -5.64728 -0.94873 -0.89686 -0.87330 -0.78492 -0.74506 -0.72741 -0.71914 -0.68364 -0.68179 -0.63843 -0.61412 -0.58836 -0.58273 -0.56041 -0.55365 -0.50830 -0.48642 -0.48050 -0.46854 -0.43772 -0.43523 -0.43327 -0.42418 -0.41664 -0.40735 -0.39815 -0.39071 -0.38013 -0.37533 -0.36971 -0.36173 -0.34225 -0.33547 -0.32929 -0.32389 -0.32378 -0.30864 -0.29650 -0.28464 -0.27070 -0.24127 -0.22390 -0.21864 -0.21448 -0.19181 -0.17497 -0.10242 -0.07365 -0.04214 -0.02738 0.02824 0.04344 0.06935 0.08120 0.09186 0.09598 0.10106 0.10480 0.10884 0.11656 0.12155 0.12305 0.12596 0.13563 0.13868 0.14225 0.15886 0.16204 0.16852 0.17154 0.17472 0.18825 0.19194 0.20193 0.20779 0.21013 0.22322 0.23008 0.23337 0.24327 0.24892 0.25632 0.25992 0.27631 0.28147 0.28537 0.29462 0.29970 0.31207 0.31896 0.32299 0.33943 0.34131 0.34360 0.34711 0.34896 0.35149 0.35524 0.36263 0.36626 0.37202 0.37448 0.37928 0.39331 0.39926 0.40091 0.41257 0.42550 0.42670 0.44036 0.44820 0.45363 0.46145 0.46786 0.48779 0.49890 0.50978 0.52419 0.52903 0.54484 0.56922 0.58577 0.59272 0.60041 0.61471 0.62387 0.63475 0.66722 0.67812 0.68558 0.70349 0.72573 0.73889 0.74270 0.77334 0.78972 0.80924 0.85868 0.86107 0.88507 0.89021 0.91243 0.91831 0.93894 0.94389 0.95694 0.96965 0.98704 0.99714 1.01520 1.02465 1.03973 1.07176 1.08595 1.09847 1.11147 1.12150 1.12592 1.14212 1.16914 1.18326 1.19834 1.20708 1.22081 1.28595 1.31207 1.39321 1.42795 1.45138 1.48653 1.49306 1.68830 5.15001 5.20571 5.21806 7.46750 22.27230 22.43737 22.45386 22.50468 22.53489 22.55866 22.56349 22.58799 22.62225 22.63587 22.66038 22.67406 22.73915 22.76278 31.48194 31.56162 41.50741 191.71226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.041180 -0.238961 -0.033453 -0.049749 -0.361590 -0.358733 -0.303212 -0.304100 -0.387534 0.180250 0.425373 -0.098764 -0.266531 -0.312152 -0.389703 -0.321729 -0.246067 -0.220826 0.261322 0.236123 0.236833 0.255407 0.226777 0.195788 0.208896 0.227650 0.269449 0.245448 0.236889 0.261725 0.232288 0.234066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O N N C C C C C C C C C C C C C C -0.041180 -0.238961 -0.033453 -0.049749 0.135855 0.133507 0.119353 0.132446 -0.387534 0.180250 0.425373 -0.098764 0.002918 -0.066704 -0.152814 -0.060004 -0.013779 0.013240 0.00000 9.43632300e-01 -8.83887145e-01 7.27423807e-01 2.91819804e+02 -3.19089810e+01 1.93618573e+02 1.19751346e+01 1.88327966e+01 1.18484300e+02 -3.5237 -0.0008 0.0010 0.0010 5.5999 8.3460 34.1185 45.9123 54.0415 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 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 34.1018 45.7874 53.9477 65.6773 128.0146 164.8464 181.5738 206.2819 231.9268 288.4660 315.5267 321.1758 382.7314 393.2491 418.2012 433.1098 452.3913 480.1965 497.5055 516.8235 527.0987 561.7069 603.0426 611.3904 637.9436 694.2448 752.8293 766.6782 787.9699 799.5482 807.4412 825.0621 844.1788 864.1198 888.2251 896.2675 925.5117 964.8027 985.1787 996.9197 1005.9780 1010.1164 1016.9723 1026.6299 1047.2458 1071.0817 1103.9534 1111.8603 1146.8078 1159.5017 1168.0975 1189.0478 1209.4980 1232.9793 1246.7994 1256.8710 1270.4687 1281.0019 1291.4850 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