Gaussian 09 GINC-KIMIK2072 CBGUSER 000221631 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,6,7,4,5,10,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2;s8s9;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-329.inp" -scrdir="/scratch/" chk=000221631.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 000221631 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 3 8 3 9 4 5 6 13 14 7 15 16 7 17 18 19 20 10 11 21 10 12 22 23 24 25 26 27 28 29 30 1.4307 1.4527 1.4306 1.4524 1.543 1.537 1.537 1.1007 1.1039 1.5346 1.1054 1.1068 1.5427 1.1017 1.1049 1.102 1.1047 1.5346 1.5215 1.1125 1.5345 1.5214 1.113 1.102 1.1094 1.0936 1.0981 1.0989 1.0989 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 1 1 1 2 2 4 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 19 1 1 1 10 10 11 2 2 2 10 10 12 8 8 8 9 9 23 8 8 8 25 25 26 9 9 9 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 9 2 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 21 11 21 21 10 12 22 12 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.5502 116.6591 109.712 112.3181 106.3693 112.7121 106.0099 109.3298 105.3363 111.7302 110.0268 111.5406 110.9633 107.2911 106.1136 110.1282 109.4121 112.4424 112.1665 106.5892 107.0022 111.4412 110.2214 111.3211 110.2369 106.6552 106.9501 111.3979 110.3338 111.2451 110.3861 106.5719 108.8784 103.6739 107.59 113.3486 111.2622 111.6221 108.9154 103.6727 107.5386 113.3685 111.2603 111.6171 109.3881 111.2655 109.3085 111.2639 109.3134 106.2285 111.8567 110.7456 111.0372 108.4844 108.2951 106.2121 111.0393 110.7342 111.8565 106.2127 108.2996 108.4892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 11 11 11 21 21 21 1 1 1 10 10 10 21 21 21 2 2 2 12 12 12 22 22 22 2 2 2 10 10 10 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 4 5 10 11 21 1 4 5 10 12 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 7 17 18 7 17 18 7 17 18 6 19 20 6 19 20 6 19 20 5 19 20 5 19 20 5 19 20 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 8 23 24 8 23 24 8 23 24 28 29 30 28 29 30 28 29 30 53.1057 -73.0813 167.3476 -55.5082 -176.4567 65.1863 -52.9862 72.9767 -167.4585 55.2437 176.2328 -65.4395 -128.3182 110.4068 -8.6602 107.1355 -14.1396 -133.2066 -10.4887 -131.7637 109.1693 117.6566 -4.2877 -121.1316 -125.5991 112.4566 -4.3873 -3.8416 -125.7859 117.3702 20.7612 142.6698 -99.1134 142.1598 -95.9316 22.2852 -98.2742 23.6344 141.8512 16.7294 138.4844 -103.3574 137.1849 -101.0602 17.098 -102.6939 19.061 137.2192 -23.6212 -145.4723 96.4321 -145.6052 92.5436 -25.5519 96.2435 -25.6077 -143.7032 54.1114 177.4456 -65.5462 168.929 -67.7368 49.2714 -64.2985 59.0357 176.0439 178.0148 -60.8392 56.9069 60.1283 -178.7257 -60.9797 -66.4544 54.6916 172.4376 -53.9699 -177.305 65.6847 -168.8209 67.8439 -49.1664 64.3989 -58.9363 -175.9466 -56.9663 60.7745 -178.0813 60.974 178.7148 -60.141 -172.4339 -54.6931 66.4511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5679 LenP2D= 19537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.48D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00322 0.00466 0.00482 0.00617 0.01117 0.01843 0.02086 0.02222 0.03249 0.03514 0.04100 0.04316 0.04406 0.04584 0.04934 0.04990 0.05082 0.05128 0.05285 0.05339 0.05631 0.05671 0.05678 0.05730 0.05746 0.06172 0.06774 0.06918 0.06989 0.07248 0.07709 0.07871 0.07908 0.08478 0.08859 0.09244 0.09355 0.10047 0.11015 0.13095 0.15405 0.15760 0.15995 0.15999 0.16002 0.16014 0.16100 0.16246 0.17178 0.19765 0.20265 0.20781 0.22975 0.26646 0.27401 0.27514 0.28141 0.28989 0.29120 0.30169 0.30354 0.31698 0.32339 0.32403 0.32782 0.32935 0.33043 0.33171 0.33200 0.33274 0.33469 0.33479 0.33534 0.33673 0.33804 0.33894 0.33937 0.34012 0.34402 0.34577 0.35536 0.37305 0.39643 RFO step: Lambda=-1.28878755D-07. 1 2 3 0.00120253 0.00000110 0.00000000 0.00000508 0.00000502 0.00000502 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.78220 2.80736 2.78951 2.80638 2.96299 2.92040 2.93169 2.08550 2.09058 2.92599 2.08190 2.08664 2.92998 2.08742 2.09214 2.08651 2.09188 2.91511 2.88872 2.10610 2.91682 2.89050 2.10623 2.09379 2.09143 2.08897 2.08571 2.08676 2.08668 2.08568 2.08887 1.97660 1.98853 1.93246 1.96003 1.87294 1.96596 1.86667 1.85930 1.82769 1.96838 1.89619 1.96420 1.91453 1.89128 1.84607 1.91888 1.87728 1.99177 1.93358 1.89290 1.80408 1.96434 1.92022 1.97921 1.91372 1.88157 1.79851 1.96664 1.92490 1.97345 1.91827 1.88165 1.89860 1.85207 1.89933 1.98981 1.90386 1.91786 1.91531 1.84811 1.89928 1.98664 1.89744 1.91522 1.92528 1.92112 1.90229 1.91479 1.90739 1.89254 1.93076 1.92836 1.92332 1.89628 1.89627 1.88787 1.92304 1.92781 1.92981 1.88820 1.89727 1.89680 0.98871 -1.22561 3.02006 -1.00937 3.12593 1.06295 -0.95578 1.25526 -2.99101 0.94766 3.09887 -1.12659 -2.27487 1.86687 -0.23017 1.81209 -0.32936 -2.42639 -0.22921 -2.37066 1.81549 1.88766 -0.27057 -2.32844 -2.32127 1.80369 -0.25418 -0.21498 -2.37320 1.85211 0.58418 2.72619 -1.45833 2.72834 -1.41283 0.68584 -1.44789 0.69412 2.79278 0.57626 2.70897 -1.47065 2.68785 -1.46263 0.64093 -1.45298 0.67973 2.78329 -0.71796 -2.84608 1.33363 -2.85006 1.30501 -0.79847 1.32911 -0.79901 -2.90248 0.97923 3.09466 -1.11499 3.04206 -1.12569 0.94784 -1.09025 1.02518 3.09871 -3.13067 -1.03008 1.05523 1.06324 -3.11936 -1.03405 -1.08001 1.02059 3.10590 -0.95165 -3.07085 1.13949 -3.01903 1.14496 -0.92789 1.12373 -0.99547 -3.06831 -1.06876 1.01642 3.11668 1.03672 3.12191 -1.06102 -3.11582 -1.03064 1.06962 0.00013 -0.00006 -0.00018 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00080 -0.00022 -0.00042 0.00010 -0.00031 -0.00014 0.00012 -0.00001 -0.00005 0.00003 -0.00002 0.00003 0.00006 -0.00004 0.00002 -0.00003 0.00001 0.00005 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0.00019 0.00020 0.00022 0.00014 0.00014 0.00017 0.00048 0.00034 0.00029 0.00025 0.00011 0.00006 0.00027 0.00013 0.00007 -0.00020 0.00002 -0.00010 -0.00015 0.00007 -0.00005 -0.00039 -0.00016 -0.00028 -0.00041 -0.00030 -0.00042 -0.00058 -0.00047 -0.00059 -0.00034 -0.00022 -0.00035 -0.00016 -0.00031 -0.00022 -0.00002 -0.00017 -0.00008 -0.00027 -0.00042 -0.00033 0.00062 0.00055 0.00066 0.00042 0.00035 0.00045 0.00072 0.00065 0.00075 0.00013 -0.00012 -0.00038 0.00011 0.00016 0.00004 0.00009 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00012 0.00002 -0.00002 0.00003 -0.00002 0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00018 0.00002 0.00009 -0.00017 -0.00020 0.00022 0.00017 -0.00013 0.00004 -0.00005 0.00000 -0.00004 0.00011 -0.00005 0.00000 -0.00005 -0.00007 0.00000 0.00000 0.00011 -0.00002 -0.00005 0.00011 0.00001 0.00000 -0.00003 -0.00006 -0.00004 0.00010 0.00005 -0.00004 -0.00001 0.00008 -0.00001 0.00004 -0.00008 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-0.00222 -0.00215 -0.00223 -0.00143 -0.00136 -0.00144 -0.00115 -0.00100 -0.00100 -0.00132 -0.00117 -0.00117 -0.00146 -0.00131 -0.00131 0.00073 0.00074 0.00079 0.00061 0.00062 0.00067 0.00069 0.00070 0.00076 0.00029 0.00022 0.00016 0.00013 0.00006 0.00001 0.00019 0.00012 0.00006 -0.00016 -0.00005 -0.00013 -0.00012 -0.00001 -0.00009 -0.00043 -0.00032 -0.00040 -0.00043 -0.00036 -0.00043 -0.00064 -0.00058 -0.00065 -0.00031 -0.00025 -0.00032 -0.00008 -0.00007 -0.00003 0.00004 0.00005 0.00009 -0.00032 -0.00031 -0.00027 0.00066 0.00065 0.00069 0.00041 0.00039 0.00044 0.00080 0.00078 0.00083 2.78313 2.80701 2.78870 2.80659 2.96285 2.92031 2.93189 2.08551 2.09055 2.92603 2.08188 2.08665 2.92991 2.08739 2.09215 2.08650 2.09187 2.91521 2.88879 2.10616 2.91673 2.89045 2.10620 2.09378 2.09144 2.08895 2.08572 2.08677 2.08668 2.08567 2.08886 1.97647 1.98859 1.93244 1.95958 1.87245 1.96640 1.86708 1.85940 1.82783 1.96824 1.89635 1.96404 1.91462 1.89121 1.84596 1.91884 1.87737 1.99180 1.93359 1.89294 1.80423 1.96437 1.92013 1.97923 1.91356 1.88160 1.79848 1.96673 1.92480 1.97344 1.91826 1.88170 1.89888 1.85205 1.89947 1.98961 1.90376 1.91779 1.91505 1.84808 1.89914 1.98680 1.89759 1.91533 1.92533 1.92104 1.90234 1.91490 1.90733 1.89249 1.93079 1.92840 1.92326 1.89630 1.89629 1.88784 1.92302 1.92786 1.92983 1.88817 1.89725 1.89680 0.98847 -1.22608 3.02002 -1.00875 3.12665 1.06369 -0.95624 1.25454 -2.99111 0.94831 3.09954 -1.12588 -2.27248 1.86943 -0.22753 1.81450 -0.32677 -2.42373 -0.22760 -2.36887 1.81736 1.88550 -0.27266 -2.33061 -2.32349 1.80154 -0.25641 -0.21641 -2.37457 1.85066 0.58303 2.72519 -1.45933 2.72703 -1.41400 0.68466 -1.44935 0.69281 2.79147 0.57699 2.70970 -1.46986 2.68846 -1.46202 0.64160 -1.45229 0.68043 2.78405 -0.71767 -2.84587 1.33379 -2.84992 1.30507 -0.79846 1.32930 -0.79889 -2.90242 0.97907 3.09461 -1.11513 3.04195 -1.12570 0.94775 -1.09068 1.02486 3.09831 -3.13110 -1.03044 1.05480 1.06259 -3.11994 -1.03469 -1.08032 1.02034 3.10558 -0.95173 -3.07092 1.13946 -3.01899 1.14501 -0.92780 1.12341 -0.99577 -3.06858 -1.06810 1.01707 3.11737 1.03713 3.12230 -1.06058 -3.11503 -1.02986 1.07045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000018 0.005466 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.834605e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 3 8 3 9 4 5 6 13 14 7 15 16 7 17 18 19 20 10 11 21 10 12 22 23 24 25 26 27 28 29 30 1.4723 1.4856 1.4761 1.4851 1.5679 1.5454 1.5514 1.1036 1.1063 1.5484 1.1017 1.1042 1.5505 1.1046 1.1071 1.1041 1.107 1.5426 1.5286 1.1145 1.5435 1.5296 1.1146 1.108 1.1067 1.1054 1.1037 1.1043 1.1042 1.1037 1.1054 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 1 1 1 2 2 4 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 19 1 1 1 10 10 11 2 2 2 10 10 12 8 8 8 9 9 23 8 8 8 25 25 26 9 9 9 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 9 2 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 11 21 11 21 21 10 12 22 12 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.2507 113.9346 110.7215 112.3013 107.3115 112.6414 106.9524 106.5301 104.7189 112.7797 108.6436 112.5402 109.6942 108.3625 105.7722 109.9439 107.5604 114.1203 110.786 108.4549 103.3661 112.5485 110.0203 113.4003 109.6482 107.8062 103.0473 112.6803 110.2884 113.0703 109.9086 107.8103 108.782 106.1157 108.8238 114.0076 109.083 109.8854 109.7392 105.8891 108.8209 113.8261 108.7153 109.7338 110.3107 110.0722 108.9934 109.7095 109.2857 108.4345 110.6244 110.4872 110.1984 108.649 108.648 108.1673 110.1824 110.4552 110.5699 108.186 108.7056 108.6789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 11 11 11 21 21 21 1 1 1 10 10 10 21 21 21 2 2 2 12 12 12 22 22 22 2 2 2 10 10 10 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 8 8 8 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 4 5 10 11 21 1 4 5 10 12 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 7 17 18 7 17 18 7 17 18 6 19 20 6 19 20 6 19 20 5 19 20 5 19 20 5 19 20 9 23 24 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 8 23 24 8 23 24 8 23 24 28 29 30 28 29 30 28 29 56.6491 -70.2224 173.037 -57.8329 179.1029 60.9027 -54.7623 71.9211 -171.3721 54.2968 177.5521 -64.5489 -130.3402 106.9635 -13.1877 103.8253 -18.8709 -139.0221 -13.1325 -135.8288 104.02 108.1548 -15.5023 -133.4097 -132.9991 103.3438 -14.5636 -12.3175 -135.9746 106.118 33.471 156.1993 -83.556 156.3226 -80.9492 39.2955 -82.9582 39.7701 160.0148 33.0173 155.2123 -84.2623 154.0025 -83.8026 36.7228 -83.2495 38.9454 159.4708 -41.1362 -163.0685 76.4114 -163.2964 74.7713 -45.7488 76.1525 -45.7798 -166.3 56.1057 177.3111 -63.8843 174.2973 -64.4973 54.3073 -62.467 58.7384 177.543 -179.374 -59.019 60.4604 60.9191 -178.7259 -59.2464 -61.8797 58.4753 177.9547 -54.5258 -175.9469 65.2878 -172.9777 65.6012 -53.1641 64.385 -57.0361 -175.8014 -61.2355 58.2368 178.5726 59.3998 178.8721 -60.792 -178.5236 -59.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,4,5,10,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2;s8s9;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339669 0.000000 1.430680 1.430572 0.000000 2.470653 2.476234 1.542955 0.000000 2.376685 2.371020 1.536991 2.512571 0.000000 3.548963 3.368982 2.448950 1.536953 2.472982 0.000000 3.396375 3.461588 2.454952 2.475666 1.534647 1.542734 0.000000 1.452655 2.822684 2.452542 3.123075 3.730792 4.518872 4.701567 0.000000 2.823490 1.452401 2.453673 3.130563 3.727191 4.371205 4.753371 2.504624 0.000000 2.430570 2.430896 2.888391 3.751508 4.167065 5.135553 5.338110 1.534569 1.534532 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13232 0.85934 0.93955 0.91620 1.01780 1.17260 1.25536 0.20899 0.36234 0.40190 1.13232 0.85933 0.94079 0.91239 1.09371 1.10293 1.24807 0.29608 0.27899 0.39849 1.17459 0.81383 0.77433 0.38606 0.83330 0.69957 0.92553 -0.03958 -0.03089 0.08570 1.17425 0.81420 0.72623 0.61387 0.87098 0.93176 0.88181 0.11466 0.22846 0.12429 1.17425 0.81413 0.72586 0.65031 0.85378 0.94410 0.88478 0.07348 0.25779 0.15361 1.17429 0.81422 0.72564 0.61642 0.86407 0.92225 0.87535 0.10897 0.23126 0.11851 1.17428 0.81427 0.72630 0.59838 0.89186 0.91950 0.85456 0.14987 0.22960 0.08210 1.17442 0.81402 0.74496 0.52593 0.75865 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,6,7,4,5,10,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2;s8s9;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425809 0.000000 1.472278 1.476145 0.000000 2.525484 2.533667 1.567947 0.000000 2.431046 2.428501 1.545410 2.495116 0.000000 3.620426 3.389293 2.470087 1.551383 2.425977 0.000000 3.358895 3.581610 2.467092 2.433700 1.548365 1.550480 0.000000 1.485592 2.891171 2.470102 3.109621 3.792246 4.535434 4.647912 0.000000 2.887823 1.485074 2.482572 3.148304 3.793734 4.373919 4.834352 2.532796 0.000000 2.462179 2.477145 2.903533 3.742727 4.245812 5.139501 5.358835 1.542609 1.543517 0.000000 2.409246 4.283415 3.763606 4.434120 4.826142 5.771892 5.657767 1.528646 3.919157 2.575893 0.000000 4.262076 2.406008 3.770187 4.489376 4.811997 5.509707 5.955333 3.916888 1.529587 2.574790 5.137786 0.000000 3.197217 2.615248 2.239721 1.103597 3.364787 2.222008 3.401911 3.356332 2.822322 3.667394 4.792547 4.041050 0.000000 2.515104 3.363130 2.188920 1.106289 3.101932 2.188022 2.861043 2.936267 3.748978 3.954320 4.015961 5.213245 1.791936 0.000000 2.410202 3.044881 2.182547 3.342862 1.101693 3.396854 2.237262 3.870290 4.305924 4.423025 4.595745 5.304623 4.267265 3.709862 0.000000 3.237998 2.357101 2.153431 3.106514 1.104203 2.868075 2.197766 4.461789 3.841080 4.565191 5.589793 4.539300 3.738681 3.935626 1.789742 0.000000 4.403273 4.420431 3.435737 2.222889 3.420800 1.104613 2.232610 5.212476 5.261088 5.962077 6.359880 6.440551 2.739159 2.450363 4.291323 3.925330 0.000000 4.275945 3.367674 2.907054 2.192833 2.787983 1.107115 2.187249 5.129287 4.394883 5.438671 6.485961 5.275853 2.453293 3.083539 3.864270 2.794874 1.787125 0.000000 4.369128 4.331594 3.425313 3.424558 2.221474 2.228177 1.104131 5.701895 5.686080 6.317691 6.696049 6.655539 4.287955 3.915524 2.775794 2.462814 2.717342 2.487896 0.000000 3.361912 4.261338 2.917927 2.801674 2.193508 2.190499 1.106977 4.647483 5.378324 5.632309 5.419026 6.641015 3.871741 2.792835 2.468070 3.090735 2.497401 3.093167 1.786671 0.000000 2.125450 3.266900 2.728022 2.752953 4.160472 4.269712 4.699661 1.114499 2.786075 2.178512 2.176659 4.244907 2.815118 2.378612 4.446629 4.873197 4.767824 4.905198 5.791313 4.665183 0.000000 3.302365 2.125016 2.771409 2.832658 4.193898 4.130605 4.922638 2.797113 1.114569 2.174561 4.245826 2.175587 2.170582 3.375178 4.865731 4.331706 4.856409 4.150831 5.810664 5.439849 2.586631 0.000000 3.427992 3.435258 3.906065 4.501433 5.315292 5.976112 6.345815 2.186429 2.182570 1.107986 2.873618 2.875186 4.235833 4.606928 5.515780 5.630566 6.712280 6.260766 7.330628 6.583935 2.507233 2.485740 0.000000 2.728969 2.763203 3.300065 4.460394 4.360671 5.716560 5.674048 2.171587 2.176169 1.106735 2.777454 2.771626 4.534560 4.725134 4.320408 4.581001 6.626385 5.984751 6.553311 5.955701 3.089813 3.089176 1.796671 0.000000 3.389839 4.963017 4.622423 5.145974 5.816947 6.581171 6.629765 2.179264 4.288995 2.849423 1.105435 5.379079 5.316057 4.697013 5.658376 6.530068 7.119194 7.256899 7.690506 6.412547 2.534439 4.503125 2.704102 3.135950 0.000000 2.646341 4.867212 4.032329 4.498532 4.931056 5.710774 5.516215 2.176226 4.704856 3.525971 1.103712 6.041107 5.007723 3.857691 4.643474 5.841225 6.155114 6.565111 6.550843 5.070456 2.509341 4.908724 3.872518 3.787940 1.794563 0.000000 2.654339 4.436785 4.046098 5.024636 4.882588 6.250269 5.907655 2.172976 4.212559 2.829372 1.104268 5.249231 5.464423 4.748412 4.448961 5.560770 6.945045 6.911194 6.865942 5.702769 3.095626 4.782615 3.247364 2.577772 1.795003 1.788185 0.000000 4.390170 2.656818 4.035560 5.058392 4.848355 5.991143 6.172446 4.202046 2.173566 2.828340 5.247774 1.104223 4.807911 5.781416 5.157320 4.483932 7.001352 5.774096 6.804954 6.853337 4.774048 3.094931 3.256046 2.572232 5.558977 6.192407 5.124327 0.000000 4.854959 2.635443 4.046436 4.573204 4.921703 5.357565 5.927318 4.703953 2.176635 3.525383 6.042494 1.103693 4.024502 5.446003 5.572476 4.471961 6.268769 4.911475 6.503870 6.744864 4.902219 2.511124 3.870823 3.785918 6.343917 6.867798 6.199537 1.788346 0.000000 4.947027 3.386757 4.632614 5.206758 5.807239 6.351815 6.904352 4.290579 2.179360 2.845646 5.375991 1.105381 4.628547 5.812132 6.274901 5.611908 7.207586 6.153662 7.659657 7.528605 4.518910 2.528274 2.703463 3.120414 5.390687 6.343481 5.548853 1.795571 1.794840 0.000000 1.2810349 0.7399907 0.5580635 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5670 LenP2D= 19457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.55D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.277336549224 -541.369554365446 -0.092217816222 -541.577761001393 -0.208206635947 -541.580928293368 -0.003167291975 -541.584554207109 -0.003625913741 -541.584597567794 -0.000043360685 -541.584603129464 -0.000005561670 -541.584773121174 -0.000169991710 -541.584773291968 -0.000000170795 -541.584773494877 -0.000000202909 -541.584773565104 -0.000000070226 -541.584773567725 -0.000000002622 -541.584773567827 -0.000000000102 -541.584773567850 -0.000000000023 -541.584773567841 0.000000000010 -541.584773568 15 5.393752737587e+02 -2.858816009365e+03 9.799566564794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.96127093e-01 9.05361711e-02 6.34535847e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000155801 -0.022846059 -0.014155619 -0.008220420 0.021615546 -0.014350956 -0.002660561 -0.001997979 -0.004817222 -0.000828354 -0.002327558 0.006014642 -0.004008184 0.000590874 -0.005318445 -0.009028566 0.004316505 0.006420337 -0.010273995 -0.006115189 -0.004460027 0.005807664 -0.003521383 -0.000096077 0.004626879 0.004878687 -0.000324775 0.004936415 0.000805508 0.000928807 0.001639936 -0.005620089 0.002057053 -0.000293733 0.006037905 0.001576599 0.000624337 0.001781859 0.001511777 0.000273825 -0.001682893 -0.001112572 0.001376788 0.001096166 0.002966745 0.001437813 -0.000193535 0.004352250 -0.001923230 -0.000245124 0.001797512 0.000286446 0.001059201 -0.000668783 -0.002321112 -0.000076556 -0.000307562 0.000382837 -0.001096482 0.000836244 0.005268836 0.001298486 0.002670595 0.005884205 0.000644968 0.002272606 0.001391724 0.000405918 0.004706814 -0.003144000 -0.000528687 0.000727972 0.006792377 0.000481348 0.003923647 -0.002156552 -0.003004496 0.002819427 -0.000265621 0.003813436 -0.003371066 0.001010284 -0.003850055 -0.003131534 -0.003002691 0.002324690 0.002646024 0.006542455 0.001954987 0.003885586 0.022846059 0.005241345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.595188214031 -541.595461895426 -0.000273681395 -541.595459360580 0.000002534846 -541.595463124185 -0.000003763605 -541.595564369227 -0.000101245042 -541.595564739312 -0.000000370085 -541.595564708835 0.000000030476 -541.595564814738 -0.000000105903 -541.595564820228 -0.000000005490 -541.595564820306 -0.000000000078 -541.595564820305 0.000000000001 -541.595564820306 0.000000000000 -541.595564820 12 5.388405051475e+02 -2.841134612979e+03 9.714496985080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752919 -18.752424 -9.986076 -9.947657 -9.947464 -9.893606 -9.888430 -9.888347 -9.885015 -9.883235 -9.882926 -9.878556 -0.953728 -0.892276 -0.755248 -0.716471 -0.674008 -0.638916 -0.622411 -0.611271 -0.537206 -0.531728 -0.504703 -0.480906 -0.452093 -0.436892 -0.409947 -0.408043 -0.401945 -0.370223 -0.364713 -0.357290 -0.344816 -0.339523 -0.338468 -0.327951 -0.309104 -0.305302 -0.302813 -0.296303 -0.289991 -0.287898 -0.276288 -0.264607 -0.251361 -0.203434 -0.200866 0.069045 0.073289 0.085028 0.089253 0.093873 0.108588 0.112491 0.115006 0.117236 0.135185 0.141190 0.142554 0.144617 0.151019 0.164619 0.172604 0.178851 0.179434 0.188598 0.191228 0.195889 0.199864 0.206082 0.215053 0.219442 0.224333 0.225012 0.230583 0.239690 0.253257 0.270472 0.278526 0.280777 0.287586 0.302039 0.311469 0.317841 0.328998 0.339953 0.341459 0.355160 0.368714 0.373989 0.383900 0.397738 0.404738 0.421959 0.433020 0.441656 0.459022 0.464707 0.467490 0.472997 0.486739 0.496262 0.527357 0.546189 0.570484 0.607231 0.636388 0.671948 0.754981 0.835797 0.867201 0.875725 0.893511 0.903188 0.938582 0.945961 0.956115 0.982084 0.996651 1.003998 1.012734 1.023979 1.033462 1.053451 1.079661 1.095908 1.099741 1.101040 1.111323 1.128813 1.145607 1.152318 1.190616 1.207885 1.237186 1.251224 1.271048 1.312395 1.331581 1.413593 1.438756 1.490065 1.797548 1.848446 22.436906 22.510624 22.562200 22.599104 22.625804 22.641218 22.643252 22.669348 22.681645 22.688381 41.588115 41.607412 29.116523 29.116435 15.961976 15.959988 15.959762 15.955968 15.957840 15.956925 15.958284 15.955897 15.955942 15.955624 2.292167 2.651836 1.383774 1.507508 1.535168 1.397550 1.471900 1.574475 1.566773 1.417815 1.400188 1.334722 1.407642 1.086701 1.195551 1.083017 1.186746 1.293950 1.034655 1.270724 1.125540 1.073165 1.215766 1.343036 1.507153 1.340744 1.237958 1.350477 1.295740 1.329697 1.163534 1.895968 2.093129 2.159765 2.384553 2.009410 1.849446 1.160069 1.211961 1.411358 1.102370 1.170414 1.207222 1.422863 1.061709 1.045286 1.585036 1.390321 1.479649 1.194337 1.365055 0.927373 1.080927 1.161827 1.268117 1.430507 1.250704 1.552691 1.551726 1.613025 1.382320 1.354963 1.429514 1.384650 1.482684 1.136990 1.400291 1.446513 1.311863 1.547746 1.551229 1.785744 1.813280 1.596360 1.723320 1.945937 1.699554 1.756146 1.756747 1.955598 1.669810 2.805805 2.781247 2.172382 2.289629 2.347985 1.907345 1.891042 1.939446 1.736678 1.957771 1.777967 1.778934 2.033843 2.132636 1.911420 2.493879 2.849817 2.697437 2.738215 3.083094 3.054513 2.977922 2.878289 2.999907 2.804709 2.709822 3.016707 2.994432 2.933710 2.996813 2.839631 2.572472 2.597534 2.719454 2.705099 2.633153 2.714599 2.738806 2.659637 2.821414 2.783697 2.808720 2.677314 2.675267 2.942963 2.964551 2.841796 3.089856 2.992396 5.455337 5.331243 57.413732 57.418245 57.412386 57.409690 57.410622 57.383208 57.394943 57.376795 57.373596 57.379774 105.839375 105.845715 5.388405051475D+02 PT1815.900S Mon Dec 4 18:55:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266393 -0.263123 0.377572 -0.480501 -0.532092 -0.450970 -0.440717 0.009336 0.001843 -0.432353 -0.742760 -0.739375 0.226696 0.222550 0.243052 0.237601 0.218970 0.220411 0.222479 0.216974 0.196550 0.192426 0.203432 0.214295 0.205284 0.233615 0.232785 0.233036 0.233759 0.205617 0.00000 -9.89361 -9.88843 -9.88835 -9.88501 -9.88323 -9.88293 -9.87856 -0.95373 -0.89228 -0.75525 -0.71647 -0.67401 -0.63892 -0.62241 -0.61127 -0.53721 -0.53173 -0.50470 -0.48091 -0.45209 -0.43689 -0.40995 -0.40804 -0.40194 -0.37022 -0.36471 -0.35729 -0.34482 -0.33952 -0.33847 -0.32795 -0.30910 -0.30530 -0.30281 -0.29630 -0.28999 -0.28790 -0.27629 -0.26461 -0.25136 -0.20343 -0.20087 0.06904 0.07329 0.08503 0.08925 0.09387 0.10859 0.11249 0.11501 0.11724 0.13519 0.14119 0.14255 0.14462 0.15102 0.16462 0.17260 0.17885 0.17943 0.18860 0.19123 0.19589 0.19986 0.20608 0.21505 0.21944 0.22433 0.22501 0.23058 0.23969 0.25326 0.27047 0.27853 0.28078 0.28759 0.30204 0.31147 0.31784 0.32900 0.33995 0.34146 0.35516 0.36871 0.37399 0.38390 0.39774 0.40474 0.42196 0.43302 0.44166 0.45902 0.46471 0.46749 0.47300 0.48674 0.49626 0.52736 0.54619 0.57048 0.60723 0.63639 0.67195 0.75498 0.83580 0.86720 0.87573 0.89351 0.90319 0.93858 0.94596 0.95612 0.98208 0.99665 1.00400 1.01273 1.02398 1.03346 1.05345 1.07966 1.09591 1.09974 1.10104 1.11132 1.12881 1.14561 1.15232 1.19062 1.20789 1.23719 1.25122 1.27105 1.31240 1.33158 1.41359 1.43876 1.49006 1.79755 1.84845 22.43691 22.51062 22.56220 22.59910 22.62580 22.64122 22.64325 22.66935 22.68164 22.68838 41.58812 41.60741 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75292 -18.75242 -9.98608 -9.94766 -9.94746 -9.89361 -9.88843 -9.88835 -9.88501 -9.88323 -9.88293 -9.87856 -0.95373 -0.89228 -0.75525 -0.71647 -0.67401 -0.63892 -0.62241 -0.61127 -0.53721 -0.53173 -0.50470 -0.48091 -0.45209 -0.43689 -0.40995 -0.40804 -0.40194 -0.37022 -0.36471 -0.35729 -0.34482 -0.33952 -0.33847 -0.32795 -0.30910 -0.30530 -0.30281 -0.29630 -0.28999 -0.28790 -0.27629 -0.26461 -0.25136 -0.20343 -0.20087 0.06904 0.07329 0.08503 0.08925 0.09387 0.10859 0.11249 0.11501 0.11724 0.13519 0.14119 0.14255 0.14462 0.15102 0.16462 0.17260 0.17885 0.17943 0.18860 0.19123 0.19589 0.19986 0.20608 0.21505 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13243 0.85926 0.94600 0.93287 1.01510 1.15629 1.23184 0.23404 0.36647 0.40332 1.13243 0.85925 0.94670 0.93111 1.08243 1.08049 1.23831 0.30721 0.29476 0.40796 1.17468 0.81381 0.76858 0.43394 0.82033 0.68262 0.91314 -0.03559 -0.02178 0.07602 1.17429 0.81421 0.72522 0.62886 0.86304 0.92845 0.87356 0.11653 0.22889 0.12246 1.17427 0.81415 0.72535 0.65945 0.84988 0.93661 0.88981 0.07780 0.24968 0.15458 1.17432 0.81423 0.72488 0.62973 0.85785 0.91247 0.87936 0.10578 0.19362 0.14125 1.17431 0.81427 0.72579 0.61411 0.89285 0.90740 0.85297 0.17346 0.17493 0.09028 1.17446 0.81402 0.74272 0.54065 0.75977 0.89951 0.87645 0.03069 0.04566 0.10159 1.17447 0.81403 0.74336 0.53464 0.75541 0.89593 0.88217 0.04839 0.03780 0.10637 1.17428 0.81418 0.72765 0.60037 0.88216 0.86503 0.92600 0.15212 0.05781 0.21248 1.17423 0.81428 0.72580 0.69760 0.90250 0.89036 0.92463 0.19234 0.17540 0.22954 1.17423 0.81428 0.72623 0.69497 0.91802 0.87597 0.92252 0.21216 0.15771 0.22590 0.51487 0.26378 0.51115 0.26975 0.51148 0.24690 0.50977 0.25716 0.51511 0.26718 0.51373 0.27520 0.51556 0.26203 0.51405 0.27746 0.51791 0.29030 0.51766 0.29954 0.51059 0.29660 0.50894 0.27456 0.50899 0.28795 0.50909 0.25924 0.50842 0.26380 0.50846 0.26354 0.50905 0.25882 0.50906 0.28847 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277619 -0.280642 0.374249 -0.475491 -0.531576 -0.433487 -0.420384 0.014472 0.007428 -0.412088 -0.726690 -0.721991 0.221345 0.219101 0.241627 0.233076 0.217710 0.211065 0.222407 0.208490 0.191793 0.182798 0.192809 0.216496 0.203060 0.231672 0.227776 0.228000 0.232122 0.202472 0.00000 4.04465692e-01 6.02909825e-02 7.48870182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0280 0.1532 1.9034 2.1687 -68.0295 -75.5687 -74.0483 1.1995 1.2342 0.0770 4.5193 -3.0199 -1.4995 1.1995 1.2342 0.0770 0.7604 -9.5608 -4.2827 2.3463 -3.0701 -1.3212 -0.6615 -4.1072 3.7754 0.3771 -1733.6190 -960.1895 -335.3406 -67.9521 20.9630 -62.7225 0.3992 4.1769 1.0622 -448.1360 -340.4556 -217.0071 -2.3276 2.7612 -19.4528 0 -541.5955648 3.129E-9 4.994E-5 3.3600068,-2.2451936,-1.1148131,0.891764,0.9176305,0.0572556 C01 [X(C10H18O2)] 0.4044657 0.060291 0.7488702 @ 0.000120024 -0.000126417 0.000005708 -0.000091743 -0.000198100 0.000017707 0.000001510 0.000344610 -0.000004064 0.000018855 -0.000023956 -0.000018642 0.000001236 -0.000007604 -0.000025627 -0.000024565 -0.000022564 -0.000015588 -0.000017077 0.000019874 0.000022082 -0.000095407 0.000001836 -0.000045211 0.000073385 0.000027899 0.000042084 -0.000000079 0.000011976 -0.000003027 0.000020166 -0.000010677 -0.000011933 -0.000004472 -0.000001254 0.000010598 0.000004134 -0.000006809 0.000010920 0.000006084 -0.000004165 -0.000001511 -0.000000438 0.000007734 0.000005777 0.000000959 0.000008320 0.000008094 0.000000451 -0.000001350 0.000001818 0.000004966 -0.000000861 0.000002690 -0.000003169 0.000008879 -0.000006149 -0.000003860 0.000008443 -0.000003542 0.000002424 -0.000009730 0.000004716 -0.000008611 -0.000009130 -0.000002421 0.000001699 -0.000013190 0.000001717 0.000002990 0.000004690 0.000000885 -0.000006848 -0.000003424 -0.000010632 -0.000004904 -0.000004867 -0.000014957 -0.000008682 0.000003288 -0.000014110 0.000000297 0.000004033 0.000012627 0.000006147 0.000000018 0.000016159 0.000004529 -0.000007502 0.000013832 152.1058 AuxInfo=1/0/N:11,12,6,7,4,5,10,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2;s8s9;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000221631 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,6,7,4,5,10,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2;s8s9;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1030.inp" -scrdir="/scratch/" chk=000221631-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 000221631 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000624 0.000117 0.095177 0.031594 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.131028e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.2488578398 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,4,5,10,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2;s8s9;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425809 0.000000 1.472278 1.476145 0.000000 2.525484 2.533667 1.567948 0.000000 2.431046 2.428501 1.545411 2.495116 0.000000 3.620426 3.389293 2.470087 1.551383 2.425977 0.000000 3.358896 3.581610 2.467093 2.433700 1.548365 1.550479 0.000000 1.485592 2.891171 2.470102 3.109621 3.792246 4.535434 4.647912 0.000000 2.887823 1.485074 2.482571 3.148304 3.793734 4.373919 4.834352 2.532795 0.000000 2.462179 2.477144 2.903532 3.742726 4.245812 5.139500 5.358834 1.542608 1.543516 0.000000 2.409247 4.283415 3.763606 4.434120 4.826143 5.771892 5.657767 1.528646 3.919156 2.575892 0.000000 4.262076 2.406008 3.770186 4.489376 4.811997 5.509706 5.955332 3.916888 1.529588 2.574790 5.137786 0.000000 3.197217 2.615248 2.239721 1.103597 3.364787 2.222008 3.401911 3.356332 2.822322 3.667394 4.792547 4.041050 0.000000 2.515104 3.363130 2.188920 1.106289 3.101933 2.188022 2.861043 2.936268 3.748977 3.954320 4.015961 5.213245 1.791936 0.000000 2.410202 3.044881 2.182547 3.342862 1.101694 3.396854 2.237262 3.870290 4.305924 4.423025 4.595746 5.304624 4.267265 3.709862 0.000000 3.237998 2.357102 2.153431 3.106514 1.104203 2.868074 2.197766 4.461789 3.841080 4.565191 5.589793 4.539300 3.738681 3.935626 1.789742 0.000000 4.403273 4.420432 3.435737 2.222889 3.420800 1.104613 2.232610 5.212477 5.261088 5.962077 6.359880 6.440551 2.739159 2.450363 4.291323 3.925330 0.000000 4.275945 3.367674 2.907054 2.192833 2.787984 1.107115 2.187249 5.129287 4.394884 5.438671 6.485962 5.275853 2.453294 3.083540 3.864271 2.794874 1.787125 0.000000 4.369128 4.331594 3.425313 3.424558 2.221473 2.228177 1.104131 5.701895 5.686080 6.317691 6.696049 6.655538 4.287955 3.915524 2.775793 2.462814 2.717342 2.487896 0.000000 3.361912 4.261338 2.917928 2.801674 2.193508 2.190499 1.106977 4.647483 5.378325 5.632309 5.419027 6.641015 3.871741 2.792835 2.468070 3.090734 2.497401 3.093168 1.786671 0.000000 2.125450 3.266900 2.728022 2.752953 4.160473 4.269712 4.699661 1.114500 2.786074 2.178512 2.176658 4.244907 2.815117 2.378612 4.446629 4.873197 4.767824 4.905199 5.791313 4.665183 0.000000 3.302365 2.125015 2.771408 2.832658 4.193898 4.130604 4.922638 2.797113 1.114569 2.174561 4.245827 2.175587 2.170581 3.375178 4.865731 4.331706 4.856409 4.150831 5.810663 5.439849 2.586631 0.000000 3.427993 3.435259 3.906065 4.501434 5.315293 5.976112 6.345816 2.186429 2.182570 1.107987 2.873617 2.875187 4.235833 4.606928 5.515780 5.630566 6.712280 6.260767 7.330628 6.583936 2.507233 2.485740 0.000000 2.728968 2.763202 3.300064 4.460393 4.360671 5.716560 5.674047 2.171586 2.176168 1.106734 2.777453 2.771626 4.534559 4.725134 4.320408 4.581001 6.626384 5.984750 6.553310 5.955701 3.089813 3.089175 1.796671 0.000000 3.389838 4.963017 4.622422 5.145973 5.816947 6.581170 6.629764 2.179263 4.288994 2.849424 1.105434 5.379079 5.316056 4.697012 5.658376 6.530068 7.119194 7.256899 7.690505 6.412547 2.534439 4.503125 2.704102 3.135950 0.000000 2.646341 4.867212 4.032329 4.498532 4.931056 5.710774 5.516215 2.176226 4.704856 3.525971 1.103712 6.041108 5.007723 3.857690 4.643473 5.841225 6.155114 6.565111 6.550842 5.070456 2.509340 4.908725 3.872518 3.787939 1.794562 0.000000 2.654339 4.436785 4.046098 5.024636 4.882588 6.250269 5.907656 2.172976 4.212559 2.829372 1.104268 5.249232 5.464423 4.748412 4.448961 5.560770 6.945046 6.911194 6.865942 5.702769 3.095626 4.782615 3.247365 2.577772 1.795003 1.788185 0.000000 4.390170 2.656818 4.035559 5.058392 4.848355 5.991143 6.172446 4.202045 2.173566 2.828340 5.247774 1.104223 4.807911 5.781416 5.157320 4.483933 7.001352 5.774096 6.804953 6.853337 4.774048 3.094931 3.256046 2.572232 5.558977 6.192407 5.124328 0.000000 4.854959 2.635443 4.046435 4.573205 4.921703 5.357565 5.927318 4.703953 2.176636 3.525383 6.042494 1.103693 4.024501 5.446003 5.572476 4.471961 6.268769 4.911474 6.503869 6.744864 4.902219 2.511124 3.870824 3.785918 6.343918 6.867799 6.199538 1.788346 0.000000 4.947027 3.386757 4.632614 5.206758 5.807239 6.351815 6.904352 4.290579 2.179360 2.845647 5.375991 1.105382 4.628547 5.812132 6.274901 5.611908 7.207586 6.153663 7.659657 7.528606 4.518910 2.528274 2.703464 3.120415 5.390687 6.343481 5.548854 1.795571 1.794840 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,4,5,10,8,9,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2;s8s9;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2810350 0.7399907 0.5580635 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= 5886 NPrTT= 29226 LenC2= 5670 LenP2D= 19457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.55D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.300678662498 -541.387228504815 -0.086549842317 -541.586592523117 -0.199364018302 -541.590863214150 -0.004270691033 -541.595167776142 -0.004304561993 -541.595240873480 -0.000073097337 -541.595246177362 -0.000005303883 -541.595475437243 -0.000229259881 -541.595475572791 -0.000000135548 -541.595475790973 -0.000000218182 -541.595475883471 -0.000000092498 -541.595475885438 -0.000000001967 -541.595475885605 -0.000000000167 -541.595475885634 -0.000000000029 -541.595475885626 0.000000000008 -541.595475886 15 5.388409588021e+02 -2.841135029250e+03 9.714497367221e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931985. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 9.86D+01 2.32D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 1.61D+01 6.31D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 2.14D-02 1.62D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 3.60D-06 1.60D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 2.20D-10 1.38D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 9.32D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.075 0.079 109.999 -1.757 -0.166 95.270 179.103 0.038 169.981 -6.866 0.323 162.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291S Mon Dec 4 19:00:57 2017 -18.75291 -18.75241 -9.98607 -9.94765 -9.94746 -9.89360 -9.88843 -9.88834 -9.88501 -9.88323 -9.88293 -9.87856 -0.95372 -0.89227 -0.75526 -0.71648 -0.67401 -0.63892 -0.62241 -0.61127 -0.53721 -0.53173 -0.50470 -0.48090 -0.45210 -0.43690 -0.40993 -0.40804 -0.40194 -0.37022 -0.36471 -0.35729 -0.34482 -0.33952 -0.33847 -0.32795 -0.30911 -0.30530 -0.30281 -0.29630 -0.28999 -0.28790 -0.27629 -0.26460 -0.25135 -0.20344 -0.20087 0.06905 0.07331 0.08503 0.08925 0.09387 0.10859 0.11250 0.11501 0.11725 0.13519 0.14120 0.14255 0.14462 0.15102 0.16462 0.17261 0.17884 0.17943 0.18860 0.19123 0.19590 0.19987 0.20609 0.21506 0.21944 0.22434 0.22502 0.23058 0.23969 0.25326 0.27048 0.27853 0.28077 0.28758 0.30204 0.31147 0.31787 0.32901 0.33999 0.34150 0.35520 0.36875 0.37399 0.38391 0.39776 0.40478 0.42195 0.43302 0.44165 0.45903 0.46465 0.46750 0.47300 0.48676 0.49626 0.52738 0.54620 0.57050 0.60731 0.63649 0.67199 0.75496 0.83579 0.86721 0.87572 0.89350 0.90319 0.93858 0.94597 0.95612 0.98206 0.99664 1.00400 1.01277 1.02400 1.03350 1.05346 1.07966 1.09591 1.09975 1.10103 1.11133 1.12880 1.14562 1.15231 1.19062 1.20789 1.23719 1.25122 1.27105 1.31239 1.33158 1.41360 1.43875 1.49003 1.79757 1.84845 22.43691 22.51063 22.56220 22.59911 22.62581 22.64122 22.64325 22.66935 22.68165 22.68838 41.58812 41.60742 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277763 -0.280678 0.374494 -0.475609 -0.531339 -0.433218 -0.420507 0.014482 0.007405 -0.411869 -0.726696 -0.722046 0.221289 0.219040 0.241638 0.233063 0.217654 0.210972 0.222409 0.208488 0.191731 0.182752 0.192794 0.216380 0.203056 0.231671 0.227774 0.228007 0.232137 0.202488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.277763 -0.280678 0.374494 -0.035280 -0.056638 -0.004591 0.010389 0.206212 0.190157 -0.002695 -0.064195 -0.059413 0.00000 -4.01679123e-01 3.65562013e-03 7.52949164e-01 1.27075301e+02 7.89932221e-02 1.09999101e+02 -1.75718131e+00 -1.65570150e-01 9.52701770e+01 -22.5772 -9.1486 -6.4077 -0.0010 -0.0008 -0.0004 27.6144 112.6809 135.5434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1051 112.6633 135.5344 141.1920 198.4471 206.1085 221.0912 237.7795 262.7681 329.7388 335.9676 401.0080 437.3834 440.7081 464.2374 492.3206 510.1805 554.1490 665.4251 726.5404 760.0581 815.8468 833.4445 849.1472 862.0886 885.0358 908.0868 918.8181 936.5042 941.4877 971.7170 991.3650 1020.3067 1046.8489 1050.0978 1058.7400 1095.2623 1129.7883 1139.5156 1157.1355 1170.2824 1179.9734 1191.7340 1211.9386 1223.4225 1243.2004 1265.9812 1285.5453 1306.0427 1311.0672 1321.4192 1325.9930 1329.8362 1350.5376 1362.6867 1384.9863 1386.7626 1432.2202 1444.4054 1452.9226 1458.2141 1459.4527 1468.7734 1478.4110 1478.9400 1479.0075 2919.2410 2926.7950 2985.6884 2987.9962 2990.2962 2995.0738 2997.1246 3003.3035 3024.6659 3056.1437 3058.3701 3065.5248 3077.8231 3086.3003 3087.4090 3095.8400 3096.5081 3101.2643 2.5148 2.8694 2.4995 2.8035 1.0840 1.0963 2.0945 2.4757 2.0714 2.5440 3.8903 3.2416 3.1700 3.0502 3.7921 2.2922 2.5616 2.0765 2.6230 3.7796 2.6736 2.1884 2.4751 2.9056 2.4728 1.7568 2.4795 1.7480 1.5393 1.9778 1.8817 1.3780 2.1210 2.0376 1.7481 1.9933 2.4297 3.0394 1.8412 1.8699 2.4648 1.6393 2.3781 1.3233 1.3664 1.4449 1.2889 1.2792 1.2847 1.3859 1.4014 1.3117 1.2873 1.5344 1.7000 1.2334 1.2978 1.0960 1.0897 1.0828 1.0489 1.0456 1.0846 1.0493 1.1015 1.0507 1.0831 1.0825 1.0499 1.0358 1.0450 1.0595 1.0633 1.0633 1.0630 1.1023 1.0989 1.1016 1.1043 1.0993 1.0992 1.1003 1.1001 1.1034 0.0011 0.0215 0.0271 0.0329 0.0252 0.0274 0.0603 0.0825 0.0843 0.1630 0.2587 0.3071 0.3573 0.3490 0.4815 0.3273 0.3928 0.3757 0.6843 1.1755 0.9100 0.8582 1.0130 1.2344 1.0828 0.8108 1.2047 0.8695 0.7954 1.0329 1.0469 0.7979 1.3010 1.3157 1.1357 1.3165 1.7172 2.2858 1.4086 1.4751 1.9889 1.3448 1.9900 1.1452 1.2050 1.3158 1.2171 1.2455 1.2911 1.4036 1.4418 1.3589 1.3413 1.6490 1.8599 1.3939 1.4705 1.3246 1.3394 1.3467 1.3141 1.3122 1.3786 1.3512 1.4194 1.3542 5.4383 5.4636 5.5144 5.4484 5.5054 5.5997 5.6276 5.6507 5.7297 6.0657 6.0558 6.0996 6.1637 6.1693 6.1731 6.2130 6.2145 6.2524 0.0415 0.6463 3.4779 0.8813 0.3780 0.1494 1.9013 0.9396 1.0085 2.3663 2.8476 0.3350 2.9101 3.4841 1.9948 1.1723 10.0542 1.1643 0.3849 0.0897 24.8394 3.0214 12.7091 11.7055 37.3359 11.6478 0.7639 2.8365 43.8249 8.1379 20.0393 0.7492 50.6172 1.9538 0.1714 51.9397 85.7399 4.4178 0.4108 16.4388 49.9704 31.7164 23.2633 12.6512 4.6487 2.3266 0.7195 4.5927 9.4505 3.4890 34.7855 5.6735 8.7648 7.1978 27.9295 23.0443 14.4311 5.6784 5.5192 15.3639 3.2585 15.5221 9.5296 13.1549 7.8958 1.0450 11.7424 79.2166 3.1758 33.5498 57.8189 36.1072 41.2028 20.9947 13.6343 17.3348 30.3572 37.0786 46.0814 9.8675 57.1137 20.9150 40.3593 26.9853 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.05 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