Gaussian 09 GINC-KIMIK2105 CBGUSER 000122671 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.13479999999987 0 1 AuxInfo=1/0/N:16,14,19,13,12,15,17,11,10,9,18,6,7,8,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,7.3,11.3,14.2,18.1/rA:32OOOOO1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s9;s4s12;s7s13;s6s13;s6s15;s5s8s17;s7s8;s9;s10;s11;s12;s14;s14;s16;s2;s3;s6;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26793.inp" -scrdir="/scratch/" chk=000122671.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000122671 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 9 12 10 27 11 28 14 31 18 16 17 29 15 19 30 18 19 10 13 20 11 21 12 22 14 23 15 16 24 25 17 26 18 32 1.4463 1.4446 1.4138 0.9723 1.4274 0.9725 1.4168 0.9723 1.2257 1.3768 1.3699 1.0108 1.3452 1.3807 1.0148 1.3943 1.3024 1.5258 1.5039 1.098 1.5161 1.0971 1.523 1.094 1.5226 1.0959 1.4034 1.38 1.0944 1.0945 1.376 1.0813 1.4467 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 14 16 16 17 15 15 19 18 1 1 1 10 10 13 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 14 9 9 15 4 4 4 12 12 24 7 7 13 6 6 13 6 6 15 5 5 8 7 7 8 1 2 3 4 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 31 17 29 29 19 30 30 19 10 13 20 13 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 14 23 14 23 23 15 16 16 12 24 25 24 25 25 13 17 17 13 26 26 15 18 18 8 17 17 8 32 32 109.545 107.6581 107.2021 107.157 109.2641 125.1747 125.5612 114.2792 124.5014 121.2194 119.1343 105.7109 112.6192 106.3609 113.2989 110.2466 108.3784 111.9638 112.8288 108.6325 102.4874 111.2612 109.588 110.8297 109.3289 107.2643 102.3573 113.3335 113.6979 106.3346 108.2646 106.7295 113.0096 112.1915 109.9748 127.5076 126.2741 106.2183 108.6647 108.7264 107.5893 110.9272 111.5437 109.2889 130.8623 120.0157 109.1221 108.4087 120.006 131.5852 106.9868 128.8726 124.1406 123.4449 123.4995 113.0556 129.3747 111.665 118.9602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 27 27 27 28 28 28 31 31 31 17 17 29 29 16 16 29 29 19 19 30 30 15 15 30 30 19 19 18 18 1 1 1 13 13 13 20 20 20 1 1 10 10 20 20 2 2 2 9 9 9 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 9 9 16 16 9 9 15 15 7 7 13 13 6 6 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 9 9 9 12 12 12 10 10 10 11 11 11 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 13 20 11 14 23 9 11 21 10 12 22 12 24 25 13 26 13 26 15 18 15 18 13 17 13 17 8 32 8 32 5 17 7 32 2 11 21 2 11 21 2 11 21 15 16 15 16 15 16 3 12 22 3 12 22 3 12 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 7 17 7 17 6 26 6 26 6 18 6 18 5 8 5 8 -13.2375 -137.4537 103.9719 -10.1913 111.5215 -130.1303 61.7126 176.7195 -61.5585 60.2615 172.3538 -63.9336 179.8583 59.0216 -59.2317 0.0229 179.9357 -179.9874 -0.0746 -0.039 179.9669 179.9713 -0.0227 179.975 -0.0053 -0.1309 179.8888 -0.0231 179.9884 -179.9211 0.0904 179.9215 -0.0183 0.0359 -179.9763 152.3516 31.1673 -85.8736 -83.859 154.9567 37.9158 37.7916 -83.3927 159.5664 -147.7368 32.2922 92.3411 -87.6299 -30.3503 149.6786 -40.3878 -156.8679 80.2714 80.2005 -36.2796 -159.1402 -161.5685 81.9514 -40.9093 -88.214 153.1476 28.114 29.342 -89.2963 145.67 151.956 33.3176 -91.716 62.0203 -178.509 -56.4227 179.5315 -60.9977 61.0886 -54.2424 65.2284 -172.6853 0.0158 179.9978 179.9915 -0.0265 179.9783 0.0793 0.0022 -179.8968 -179.9754 0.019 0.0404 -179.9652 0.0464 179.9862 -179.9467 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 51159 LenC2= 8763 LenP2D= 28939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.27D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00204 0.00427 0.00552 0.00902 0.01004 0.01386 0.01562 0.01695 0.01827 0.02043 0.02072 0.02167 0.02249 0.02382 0.02568 0.02934 0.03387 0.03731 0.04003 0.04482 0.04997 0.05459 0.05539 0.05636 0.05915 0.06128 0.06227 0.06374 0.06638 0.06909 0.07822 0.08793 0.11060 0.11366 0.13642 0.14355 0.14980 0.15473 0.15975 0.16001 0.16076 0.16205 0.16537 0.16780 0.17438 0.19158 0.20298 0.22506 0.22837 0.22985 0.24298 0.24873 0.24947 0.25034 0.26004 0.28389 0.29768 0.30199 0.30759 0.33399 0.33630 0.33845 0.33982 0.34156 0.34308 0.34332 0.34418 0.35272 0.35646 0.35847 0.37607 0.40149 0.41789 0.43119 0.43335 0.44604 0.45101 0.45836 0.46442 0.47402 0.47815 0.49864 0.50338 0.52793 0.52901 0.53368 0.55305 0.64414 0.90900 RFO step: Lambda=-7.33788370D-07. 1 2 3 0.00229873 0.00000286 0.00000000 0.00002074 0.00002066 0.00002066 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.78194 2.83012 2.79987 1.87162 2.76321 1.88374 2.77049 1.87017 2.39874 2.62802 2.63099 1.92645 2.63780 2.62824 1.94241 2.72519 2.50220 2.92567 2.83307 2.10628 2.94715 2.08925 2.94018 2.09569 2.87979 2.09055 2.71012 2.65679 2.10199 2.09962 2.66839 2.05322 2.75406 2.07335 1.86492 1.90980 1.87156 1.91496 1.91161 2.22271 2.14883 2.05242 2.07928 2.14971 2.10800 1.77967 1.91070 1.92237 2.02919 1.87884 1.93618 1.92860 1.94923 1.93368 1.78456 1.91708 1.94568 1.92146 1.89806 1.91392 1.81037 1.95065 1.96665 1.85161 1.89905 1.90589 2.00679 1.88608 1.91189 2.21403 2.22162 1.84615 1.86492 1.93308 1.94830 1.89436 1.91536 1.90675 2.31991 2.06320 1.90007 1.90345 2.14550 2.23419 1.86348 2.25824 2.16145 2.13815 2.16446 1.98058 2.20067 2.01045 2.07206 -0.70569 -2.86454 1.28523 0.37797 2.54624 -1.65085 2.79221 -1.51695 0.66334 0.45643 2.42894 -1.69665 -3.03095 1.19206 -0.93680 0.00285 -3.12884 3.13609 0.00440 -0.00125 3.13637 -3.13492 0.00270 3.13375 -0.00723 -0.06974 3.07247 0.00338 -3.13758 -3.07362 0.06860 3.13196 -0.00994 0.00584 -3.13640 2.82664 0.74971 -1.31794 -1.37981 2.82645 0.75880 0.80374 -1.27318 2.94235 3.03082 -0.17530 1.02684 -2.17928 -1.12724 1.94982 -0.54915 -2.57743 1.58233 1.51317 -0.51511 -2.63854 -2.72275 1.53216 -0.59127 -1.94136 2.24218 0.10078 0.10334 -1.99631 2.14548 2.21603 0.11639 -2.02501 1.28116 -2.91665 -0.83403 -2.92868 -0.84331 1.23932 -0.80119 1.28418 -2.91638 -0.05032 3.09069 -3.13858 0.00244 -3.09115 0.03989 -0.00320 3.12784 3.14035 0.00245 -0.00077 -3.13867 0.01026 -3.13101 -3.13591 0.00600 0.00015 -0.00004 0.00028 -0.00008 -0.00003 0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00008 -0.00001 0.00006 -0.00011 -0.00010 -0.00004 -0.00005 -0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00008 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00008 0.00007 -0.00011 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00004 -0.00007 0.00003 -0.00001 -0.00001 0.00003 -0.00007 0.00007 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00005 0.00002 0.00001 0.00005 0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 -0.00008 -0.00007 -0.00001 0.00000 0.00006 0.00007 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00004 0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00006 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00064 -0.00059 0.00096 -0.00013 -0.00047 0.00022 -0.00005 -0.00002 0.00007 -0.00007 0.00011 0.00000 0.00001 -0.00013 -0.00012 0.00000 0.00018 -0.00051 -0.00057 -0.00003 0.00054 -0.00022 0.00046 -0.00005 -0.00007 0.00014 -0.00023 0.00001 -0.00001 -0.00002 -0.00014 -0.00001 -0.00011 -0.00002 -0.00107 0.00032 -0.00014 -0.00003 0.00000 0.00019 -0.00018 -0.00014 -0.00019 0.00008 -0.00013 -0.00045 -0.00002 -0.00021 0.00029 -0.00022 0.00050 -0.00074 -0.00043 0.00005 0.00030 0.00049 0.00034 0.00001 0.00072 -0.00013 -0.00038 0.00011 -0.00031 0.00004 -0.00046 0.00073 -0.00027 -0.00018 0.00021 -0.00059 0.00063 0.00002 0.00015 -0.00015 0.00010 0.00010 -0.00023 0.00003 -0.00027 0.00017 0.00010 -0.00004 0.00026 -0.00022 -0.00008 0.00015 -0.00007 -0.00004 -0.00004 0.00008 0.00009 0.00014 -0.00023 -0.00318 -0.00326 -0.00374 0.00488 0.00431 0.00472 -0.00012 -0.00044 -0.00028 -0.00417 -0.00421 -0.00422 0.00253 0.00241 0.00241 0.00075 0.00095 0.00129 0.00150 -0.00094 -0.00097 -0.00145 -0.00149 -0.00071 -0.00013 -0.00499 -0.00441 -0.00031 -0.00013 0.00416 0.00434 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-0.00156 -0.00197 0.00359 0.00324 0.00319 0.00064 0.00090 0.00146 0.00172 -0.00101 -0.00081 -0.00179 -0.00158 -0.00075 0.00037 -0.00617 -0.00505 -0.00086 0.00006 0.00481 0.00573 -0.00118 -0.00054 0.00096 0.00001 -0.00038 -0.00022 -0.00088 -0.00081 -0.00065 -0.00131 0.00009 0.00025 -0.00041 -0.00057 0.00162 -0.00010 0.00208 -0.00065 0.00154 0.00259 0.00251 0.00268 0.00220 0.00211 0.00228 0.00282 0.00274 0.00290 -0.00361 -0.00271 -0.00284 -0.00343 -0.00253 -0.00266 -0.00321 -0.00230 -0.00244 -0.00055 -0.00056 -0.00049 -0.00112 -0.00113 -0.00106 -0.00126 -0.00127 -0.00120 0.00226 0.00121 0.00043 -0.00062 -0.00181 -0.00208 -0.00001 -0.00028 0.00013 -0.00006 0.00100 0.00081 0.00054 -0.00011 0.00078 0.00012 2.78268 2.82967 2.80100 1.87151 2.76290 1.88385 2.77042 1.87015 2.39874 2.62801 2.63106 1.92644 2.63775 2.62811 1.94235 2.72518 2.50238 2.92524 2.83267 2.10618 2.94750 2.08908 2.94051 2.09563 2.87988 2.09061 2.70995 2.65677 2.10196 2.09960 2.66827 2.05320 2.75404 2.07333 1.86439 1.90998 1.87106 1.91506 1.91161 2.22286 2.14869 2.05229 2.07898 2.14982 2.10786 1.77935 1.91043 1.92212 2.02941 1.87873 1.93680 1.92810 1.94907 1.93342 1.78500 1.91730 1.94597 1.92164 1.89810 1.91371 1.81028 1.95100 1.96641 1.85169 1.89849 1.90656 2.00637 1.88598 1.91228 2.21356 2.22222 1.84612 1.86509 1.93285 1.94838 1.89467 1.91491 1.90687 2.31962 2.06336 1.90021 1.90344 2.14569 2.23401 1.86340 2.25839 2.16139 2.13812 2.16444 1.98063 2.20079 2.01059 2.07180 -0.70759 -2.86638 1.28295 0.38127 2.54876 -1.64780 2.79483 -1.51418 0.66619 0.45486 2.42738 -1.69863 -3.02735 1.19530 -0.93361 0.00349 -3.12794 3.13754 0.00611 -0.00226 3.13556 -3.13670 0.00112 3.13299 -0.00686 -0.07591 3.06742 0.00252 -3.13752 -3.06881 0.07433 3.13078 -0.01048 0.00680 -3.13639 2.82626 0.74950 -1.31881 -1.38062 2.82580 0.75749 0.80383 -1.27293 2.94194 3.03025 -0.17369 1.02674 -2.17720 -1.12789 1.95136 -0.54656 -2.57492 1.58501 1.51536 -0.51300 -2.63626 -2.71993 1.53489 -0.58836 -1.94497 2.23947 0.09794 0.09990 -1.99884 2.14282 2.21283 0.11408 -2.02745 1.28061 -2.91722 -0.83452 -2.92980 -0.84444 1.23826 -0.80245 1.28291 -2.91758 -0.04807 3.09191 -3.13815 0.00182 -3.09296 0.03781 -0.00321 3.12756 3.14048 0.00239 0.00023 -3.13785 0.01080 -3.13113 -3.13513 0.00612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000039 0.009850 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.286335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 9 12 10 27 11 28 14 31 18 16 17 29 15 19 30 18 19 10 13 20 11 21 12 22 14 23 15 16 24 25 17 26 18 32 1.4721 1.4976 1.4816 0.9904 1.4622 0.9968 1.4661 0.9897 1.2694 1.3907 1.3923 1.0194 1.3959 1.3908 1.0279 1.4421 1.3241 1.5482 1.4992 1.1146 1.5596 1.1056 1.5559 1.109 1.5239 1.1063 1.4341 1.4059 1.1123 1.1111 1.4121 1.0865 1.4574 1.0972 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 14 16 16 17 15 15 19 18 1 1 1 10 10 13 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 14 9 9 15 4 4 4 12 12 24 7 7 13 6 6 13 6 6 15 5 5 8 7 7 8 1 2 3 4 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 31 17 29 29 19 30 30 19 10 13 20 13 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 14 23 14 23 23 15 16 16 12 24 25 24 25 25 13 17 17 13 26 26 15 18 18 8 17 17 8 32 32 106.8521 109.4238 107.2327 109.7193 109.5273 127.3518 123.1191 117.5951 119.134 123.1694 120.7794 101.9676 109.475 110.1436 116.2641 107.6495 110.9349 110.5004 111.6825 110.7914 102.2477 109.8406 111.4791 110.0914 108.7506 109.6598 103.7268 111.7642 112.6809 106.0895 108.8076 109.1993 114.9806 108.0644 109.5435 126.8547 127.2895 105.7769 106.8521 110.7574 111.6294 108.5387 109.742 109.2487 132.9212 118.2127 108.866 109.0598 122.9278 128.0096 106.7698 129.3879 123.842 122.507 124.0143 113.4787 126.0891 115.1906 118.7204 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 27 27 27 28 28 28 31 31 31 17 17 29 29 16 16 29 29 19 19 30 30 15 15 30 30 19 19 18 18 1 1 1 13 13 13 20 20 20 1 1 10 10 20 20 2 2 2 9 9 9 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 9 9 16 16 9 9 15 15 7 7 13 13 6 6 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 9 9 9 12 12 12 10 10 10 11 11 11 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 13 20 11 14 23 9 11 21 10 12 22 12 24 25 13 26 13 26 15 18 15 18 13 17 13 17 8 32 8 32 5 17 7 32 2 11 21 2 11 21 2 11 21 15 16 15 16 15 16 3 12 22 3 12 22 3 12 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 7 17 7 17 6 26 6 26 6 18 6 18 5 8 5 -40.4329 -164.1262 73.6385 21.6561 145.8886 -94.5866 159.982 -86.9151 38.0065 26.1514 139.1681 -97.211 -173.6606 68.3 -53.6747 0.1631 -179.2695 179.6845 0.2519 -0.0717 179.7008 -179.6175 0.155 179.5504 -0.4142 -3.996 176.0394 0.1937 -179.7703 -176.1053 3.9307 179.4483 -0.5694 0.3347 -179.7024 161.9544 42.9554 -75.5122 -79.0573 161.9437 43.4761 46.051 -72.948 168.5844 173.6531 -10.0442 58.8336 -124.8637 -64.5861 111.7166 -31.464 -147.6759 90.6609 86.698 -29.5138 -151.177 -156.0021 87.7861 -33.8772 -111.2317 128.4672 5.7743 5.9208 -114.3803 122.9268 126.9694 6.6684 -116.0246 73.4053 -167.1119 -47.7861 -167.801 -48.3182 71.0076 -45.9049 73.5779 -167.0963 -2.8834 177.0837 -179.8274 0.1397 -177.11 2.2855 -0.1835 179.212 179.9286 0.1403 -0.0441 -179.8323 0.5881 -179.3939 -179.6742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 254.13479999999987 AuxInfo=1/0/N:16,14,19,13,12,15,17,11,10,9,18,6,7,8,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,7.3,11.3,14.2,18.1/rA:32OOOOO1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s9;s4s12;s7s13;s6s13;s6s15;s5s8s17;s7s8;s9;s10;s11;s12;s14;s14;s16;s2;s3;s6;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.588354 0.000000 3.063977 2.728715 0.000000 2.802616 5.720059 4.758037 0.000000 6.953715 6.947606 8.922039 8.628429 0.000000 4.270028 5.123551 6.625162 5.658435 2.983304 0.000000 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0.18027 0.50015 0.15405 0.51431 0.25806 -6.1247 -1.2079 3.8360 7.3271 -149.5908 -93.1754 -111.9350 -13.5282 -17.5538 8.9494 -31.3571 25.0583 6.2987 -13.5282 -17.5538 8.9494 -252.1526 23.8171 -3.6367 6.2971 -7.1270 33.9895 15.7333 -2.0511 13.8401 -13.1486 -6702.6821 -1163.1410 -326.3839 -259.0283 -242.5137 -80.7405 72.8617 20.9445 -5.9447 -1083.0268 -978.4433 -305.3224 32.6148 -77.1755 4.2598 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 0 254.13479999999987 AuxInfo=1/0/N:16,14,19,13,12,15,17,11,10,9,18,6,7,8,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,7.3,11.3,14.2,18.1/rA:32OOOOO1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s9;s4s12;s7s13;s6s13;s6s15;s5s8s17;s7s8;s9;s10;s11;s12;s14;s14;s16;s2;s3;s6;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.664512 0.000000 3.374788 2.713727 0.000000 2.959020 6.071743 4.643618 0.000000 7.050410 6.892915 9.024146 9.718810 0.000000 4.228122 5.320563 6.827091 6.726382 3.051054 0.000000 4.690131 2.960753 5.319041 7.621073 4.152929 3.562061 0.000000 6.633949 5.324506 7.730449 9.541169 2.378746 3.775375 2.420150 0.000000 1.472142 2.489742 3.106294 4.375425 6.178335 3.734382 3.289168 5.397332 0.000000 2.347198 1.481625 2.477319 4.694039 6.888259 4.754921 3.516550 5.783768 1.548200 0.000000 2.440328 2.516922 1.462227 3.823269 8.356051 5.989817 4.987318 7.305243 2.419421 1.559567 0.000000 1.497633 3.718652 2.453873 2.401482 8.402514 5.675741 5.577821 7.742733 2.385040 2.450425 1.555878 0.000000 2.426196 3.237391 4.556882 5.321858 4.718891 2.277618 2.594545 4.235827 1.499198 2.588184 3.806643 3.706606 0.000000 2.456991 4.911565 3.651172 1.466080 9.235623 6.393892 6.766675 8.803501 3.642415 3.540289 2.597252 1.523920 4.723799 0.000000 3.812155 3.356749 5.326575 6.732093 3.698063 2.250938 1.395861 2.822302 2.623640 3.296080 4.741327 4.965471 1.434135 6.036480 0.000000 2.862830 4.602985 5.694360 5.359946 4.381950 1.390686 3.646543 4.641900 2.603480 3.764527 4.808208 4.332768 1.405912 5.048434 2.264894 0.000000 4.690036 4.738094 6.668444 7.467319 2.409345 1.392258 2.409546 2.424526 3.769587 4.562394 5.983090 6.010770 2.315225 6.923401 1.412051 2.273050 0.000000 6.123849 5.656645 7.840842 8.919565 1.269356 2.576332 2.883630 1.442110 5.108612 5.747335 7.236909 7.402184 3.716787 8.334894 2.531790 3.698412 1.457383 0.000000 6.025773 4.177659 6.640549 8.961156 3.567336 4.080821 1.390806 1.324106 4.657321 4.856231 6.344777 6.961238 3.783098 8.116521 2.383555 4.572546 2.707693 2.405671 0.000000 2.130645 2.606192 2.851545 4.803180 6.547250 4.302401 3.404162 5.583115 1.114594 2.164632 2.723334 2.747572 2.164263 4.203119 2.996619 3.279432 4.199467 5.439492 4.745457 0.000000 2.715376 2.140195 3.407366 4.855446 6.676427 4.592651 3.719236 5.739286 2.186578 1.105581 2.217487 2.944209 2.748020 3.625427 3.383394 3.701151 4.463833 5.611900 4.943092 3.080402 0.000000 3.262156 3.054544 2.111656 4.057210 9.020682 6.710896 5.689780 7.956593 3.371434 2.223667 1.108990 2.231878 4.627455 2.654974 5.500834 5.562512 6.704971 7.917815 6.991464 3.802867 2.450140 0.000000 2.134581 4.238268 2.395311 2.529359 8.996783 6.272961 6.090217 8.293697 2.923676 3.206561 2.170726 1.106273 4.297654 2.161965 5.535104 4.925823 6.602636 7.986545 7.475840 2.875546 3.906501 2.917244 0.000000 3.407096 5.208664 3.609753 2.131332 10.152457 7.393475 7.419881 9.558029 4.404852 3.990063 2.747270 2.153483 5.605372 1.112324 6.840387 6.065732 7.821794 9.200418 8.775259 4.869105 4.095253 2.448253 2.574752 0.000000 2.604863 4.930897 4.251971 2.141194 8.761560 5.976658 6.572310 8.454040 3.699272 3.494344 2.942327 2.168104 4.518615 1.111071 5.776373 4.716287 6.545315 7.922475 7.858007 4.500593 3.239335 2.843154 3.075004 1.812898 0.000000 2.697115 5.263925 5.915043 4.696897 5.228384 2.181109 4.689982 5.706773 3.002468 4.197737 4.954308 4.156738 2.244642 4.632464 3.328075 1.086517 3.306485 4.686822 5.657047 3.694258 4.115227 5.668635 4.711967 5.715931 4.307690 0.000000 4.375937 0.990417 3.194839 6.578657 7.288234 5.912325 3.435075 5.633560 3.325395 2.037678 2.919876 4.290845 3.967265 5.293705 3.963412 5.274092 5.269009 6.069025 4.477653 3.573868 2.296625 3.109549 4.902239 5.456777 5.205239 5.939773 0.000000 3.832725 2.079155 0.996834 5.521378 8.652067 6.736381 4.733814 7.151121 3.166530 2.409851 1.998855 3.208874 4.469936 4.476139 4.981391 5.746663 6.376788 7.424997 5.982814 2.816880 3.381530 2.605069 3.252254 4.490884 4.935602 6.142108 2.547596 0.000000 5.013694 6.330281 7.788894 7.280954 2.919751 1.019433 4.476376 4.262663 4.684734 5.720497 6.910024 6.484890 3.266289 7.076065 3.227917 2.166454 2.128050 2.886959 4.809767 5.252197 5.491193 7.601927 7.074277 8.111749 6.605179 2.601782 6.896902 7.735274 0.000000 4.536306 2.107177 4.534784 7.384555 5.179196 4.348578 1.027878 3.345475 3.077297 2.991987 4.365824 5.172266 2.877757 6.429205 2.098097 4.153157 3.340152 3.910133 2.134283 3.063277 3.372073 5.043911 5.637228 6.960611 6.332451 5.110579 2.592451 3.851107 5.317667 0.000000 3.786618 6.859856 5.490021 0.989651 10.294079 7.292190 8.397545 10.241362 5.214698 5.446722 4.589760 3.274376 6.058674 2.026798 7.463879 5.969077 8.114444 9.557559 9.714209 5.730523 5.458535 4.646713 3.487038 2.459229 2.382599 5.223265 7.289641 6.374695 7.765000 8.194106 0.000000 6.775382 4.389284 6.897887 9.687940 4.460907 5.173056 2.106442 2.086444 5.346109 5.340096 6.763776 7.558730 4.681804 8.762429 3.353262 5.596205 3.804308 3.398477 1.097169 5.323067 5.487031 7.356302 8.031181 9.325792 8.549841 6.673141 4.555885 6.123893 5.905621 2.424612 10.464642 0.000000 0.7891978 0.2035806 0.1664804 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 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= 51159 LenC2= 8657 LenP2D= 28433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.05D-03 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -965.763676677948 -964.931842396758 0.831834281189 -965.677391746171 -0.745549349413 -966.028220558094 -0.350828811922 -966.059840118993 -0.031619560899 -966.101865288077 -0.042025169084 -966.104181852027 -0.002316563950 -966.104556787436 -0.000374935408 -966.104611163518 -0.000054376083 -966.104621792528 -0.000010629010 -966.104655844581 -0.000034052053 -966.104655021492 0.000000823089 -966.104656377875 -0.000001356383 -966.104656430922 -0.000000053047 -966.104656522804 -0.000000091882 -966.104656526288 -0.000000003484 -966.104656526347 -0.000000000059 -966.104656526393 -0.000000000045 -966.104656526394 -0.000000000001 -966.104656526 19 9.635052892840e+02 -5.252731430414e+03 1.827518919831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 2818572288 MDV= 2543775917 LenX= 2543775917 LenY= 2543728820 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. -2.40965785e+00 -4.75224377e-01 1.50920442e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015048715 0.017239341 -0.014619524 -0.006896990 -0.030318582 0.002717667 -0.008473544 -0.003978864 -0.024025721 -0.001156345 0.014441022 -0.028631019 0.042974435 0.044540391 0.015329166 -0.002196383 0.013825149 0.004109298 0.021235575 -0.024403103 -0.003822936 0.011253129 -0.015332179 -0.003185139 0.018643385 0.004777089 -0.006200230 -0.000064875 0.014869260 0.005596035 -0.011624345 -0.001359196 0.007283069 -0.011850903 0.006428555 0.004457228 -0.034727710 -0.003968153 -0.006080664 -0.003054240 -0.009333152 0.009557502 -0.031170859 0.010460133 -0.000254839 -0.002126016 0.020507511 0.008137166 0.021050745 0.011526855 0.005281700 -0.033272807 -0.008033422 -0.004706496 0.005301660 -0.048023579 -0.013336810 0.000624554 -0.012833790 -0.001527559 0.000716075 0.010375937 0.003087866 -0.003199791 0.006874257 0.011369521 -0.006589191 -0.002421191 -0.000815099 -0.008926932 -0.009371881 0.008140992 0.009285852 -0.007775102 0.011687481 -0.006050849 0.000530004 -0.002985162 0.015198563 -0.003215238 0.006547521 0.005721229 -0.016246787 0.004902443 0.007436485 0.004629008 0.001164275 -0.002964656 -0.002651015 -0.003109007 -0.004250956 0.016293667 0.003297129 0.004106989 0.001947055 0.000634149 0.048023579 0.014291561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.141678224745 -966.141978542715 -0.000300317970 -966.141974407343 0.000004135372 -966.141982541118 -0.000008133775 -966.141968223335 0.000014317783 -966.141960238017 0.000007985318 -966.141968886153 -0.000008648136 -966.141969139605 -0.000000253452 -966.141969192885 -0.000000053280 -966.141969196668 -0.000000003783 -966.141969196979 -0.000000000311 -966.141969196978 0.000000000001 -966.141969196983 -0.000000000005 -966.141969197 13 9.618933233410e+02 -5.184826394585e+03 1.794863761077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 2818572288 MDV= 2543775917 LenX= 2543775917 LenY= 2543728820 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. (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 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 -18.832932 -18.783160 -18.777878 -18.771949 -18.719524 -14.064636 -14.061841 -13.990440 -9.997490 -9.989111 -9.985593 -9.983312 -9.982600 -9.967156 -9.964789 -9.961442 -9.950327 -9.944418 -9.926244 -0.999203 -0.964553 -0.944445 -0.940464 -0.937335 -0.912439 -0.905765 -0.816550 -0.751257 -0.730640 -0.715806 -0.692357 -0.633085 -0.612338 -0.590467 -0.582870 -0.558360 -0.549923 -0.527118 -0.512562 -0.493608 -0.485804 -0.475655 -0.468269 -0.453673 -0.446578 -0.431929 -0.421662 -0.410878 -0.410388 -0.394468 -0.387223 -0.372916 -0.367868 -0.360171 -0.355903 -0.343844 -0.330587 -0.329187 -0.308929 -0.305775 -0.295644 -0.286791 -0.258754 -0.241585 -0.235343 -0.225103 -0.216139 -0.214645 -0.194902 -0.185695 -0.063902 -0.041488 -0.032892 0.005866 0.019974 0.028118 0.047483 0.049504 0.062817 0.071830 0.079680 0.087130 0.093748 0.100174 0.108029 0.115506 0.121676 0.125702 0.131614 0.135860 0.151912 0.153926 0.158657 0.171568 0.176979 0.185658 0.192792 0.199914 0.208190 0.215581 0.228144 0.230501 0.240273 0.248672 0.253446 0.264153 0.269422 0.280200 0.286353 0.306303 0.311931 0.314817 0.323340 0.331616 0.334704 0.337589 0.348049 0.350499 0.363829 0.369632 0.370646 0.378344 0.394123 0.398330 0.410431 0.419199 0.423200 0.446878 0.449775 0.456243 0.466833 0.475086 0.485551 0.505149 0.529823 0.533420 0.541365 0.546922 0.574561 0.589126 0.607820 0.622205 0.628305 0.633602 0.637504 0.650481 0.668682 0.695563 0.709095 0.732278 0.751918 0.759337 0.778789 0.797615 0.804447 0.812511 0.819613 0.821499 0.827328 0.839650 0.851448 0.871522 0.878510 0.892366 0.902021 0.918140 0.928638 0.945157 0.956741 0.961345 0.981138 0.988031 1.025927 1.034125 1.046462 1.055251 1.065791 1.077995 1.110878 1.122660 1.133303 1.150296 1.185438 1.208387 1.228989 1.254052 1.279920 1.306138 1.391448 1.402643 1.437962 1.477995 1.647995 1.666900 1.718866 1.731041 1.845655 22.321301 22.442684 22.465688 22.493403 22.516981 22.577018 22.592364 22.601769 22.628422 22.672580 22.759007 31.475885 31.476681 31.511234 41.443222 41.467116 41.512787 41.562051 41.581719 29.118729 29.117089 29.117920 29.118913 29.117766 22.044247 22.045143 22.045979 15.958267 15.956877 15.956591 15.958650 15.957467 15.957600 15.958966 15.952825 15.955699 15.952410 15.953186 2.439896 2.396606 2.552919 2.049261 2.547767 2.372770 1.941374 2.135632 1.740948 1.849578 1.744753 1.744066 1.675432 1.713917 1.718417 1.768746 1.542294 1.436799 1.515639 1.762931 1.612069 1.470315 1.614113 1.616956 1.385125 1.508672 1.477132 1.558523 1.267411 1.529990 1.474847 1.695178 1.611076 1.670057 1.470067 1.642674 1.798960 2.232629 1.607603 2.348183 2.260528 2.126599 2.076148 1.593195 2.229126 2.172744 2.204622 1.925735 1.733199 1.857960 2.281155 1.942335 1.826023 1.725387 1.782378 1.607289 1.777797 1.745489 1.438495 1.808244 1.449830 1.412759 1.886749 2.015109 1.997035 1.739136 1.711838 1.632236 1.626261 1.696297 1.353778 1.578986 1.614339 1.684985 2.125067 1.567639 1.641950 1.572952 1.849623 1.559902 2.015907 2.034295 1.891941 2.022862 1.539365 2.033527 2.027237 1.270533 1.498004 1.650256 1.910800 1.442264 2.097654 1.476725 1.619268 1.966363 2.435309 2.134001 2.098832 1.994635 1.944709 1.840047 2.134254 2.099340 1.641456 2.240717 2.208821 2.057058 2.556866 2.298550 2.237854 1.974081 2.161809 1.766656 1.922736 2.673287 2.059846 3.378152 2.078125 2.875368 1.946833 2.280515 2.275922 2.644191 2.652478 2.513835 2.436039 2.133576 2.294295 2.338680 2.385853 2.616469 2.762284 2.752745 2.914283 2.659151 2.966478 2.699531 2.787140 2.668446 2.792636 2.815351 2.908998 2.824112 2.908606 2.749186 2.744043 2.769235 2.676232 2.792070 2.732097 2.877154 2.904806 2.780848 2.853632 2.934456 2.721417 2.903729 2.889869 2.799657 2.760300 2.729021 2.803389 2.901615 2.846557 3.044303 3.100828 3.094382 3.260041 3.630149 3.271058 3.943312 3.656488 4.602968 4.837941 5.187474 5.069667 5.147409 57.410362 57.406928 57.410696 57.405896 57.408769 57.402063 57.387410 57.391266 57.386714 57.395388 57.389929 80.073536 80.072438 80.070815 105.849339 105.852187 105.846357 105.842922 105.843309 9.618933233410D+02 PT5118.900S 2017-08-27T12:59:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.234380 -0.430706 -0.415903 -0.412858 -0.226399 -0.332362 -0.345397 0.054362 -0.195706 -0.244190 -0.194845 -0.069548 0.390516 -0.379171 0.093889 -0.387875 -0.024880 0.006934 -0.296314 0.234382 0.244622 0.242073 0.284029 0.203543 0.190327 0.283299 0.361251 0.361250 0.337649 0.328969 0.345800 0.227638 0.00000 -14.06464 -14.06184 -13.99044 -9.99749 -9.98911 -9.98559 -9.98331 -9.98260 -9.96716 -9.96479 -9.96144 -9.95033 -9.94442 -9.92624 -0.99920 -0.96455 -0.94445 -0.94046 -0.93734 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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0.85917 0.97390 0.86725 1.15519 1.19687 1.01531 0.31884 0.36196 0.37760 1.15914 0.83114 0.83054 0.72089 0.98962 1.00167 1.12773 0.09716 0.16250 0.43585 1.15912 0.83112 0.82781 0.73197 1.00452 0.98898 1.13515 0.12118 0.12443 0.44676 1.15979 0.83033 0.89053 0.73021 1.10909 0.94197 0.86818 0.19930 -0.03828 0.30504 1.17439 0.81393 0.73879 0.61731 0.83365 0.80277 0.93426 0.00255 0.08602 0.12208 1.17449 0.81396 0.74606 0.58274 0.86762 0.71979 0.94679 0.07626 0.08068 0.26091 1.17443 0.81405 0.73903 0.57782 0.88282 0.82723 0.84043 0.10870 0.08406 0.10996 1.17445 0.81396 0.74878 0.53999 0.75879 0.84305 0.94697 -0.01074 0.00988 0.15665 1.17421 0.81399 0.74097 0.38717 0.88647 0.89281 0.86680 -0.18038 -0.15351 0.24304 1.17440 0.81420 0.74429 0.62939 0.92677 0.79262 0.87167 0.18511 0.08546 0.14717 1.17424 0.81393 0.74971 0.38975 0.93847 0.83156 0.85226 -0.07683 -0.01148 0.22236 1.17435 0.81415 0.75200 0.54766 0.81287 0.96276 0.81706 0.09308 0.16924 0.23133 1.17423 0.81402 0.75137 0.35411 0.93561 0.81213 0.87688 -0.03410 0.06113 0.22739 1.17448 0.81405 0.78438 0.25395 0.88784 0.85835 0.76184 0.17537 0.09763 0.18732 1.17443 0.81427 0.77879 0.42974 0.82330 0.97035 0.77142 0.16864 0.14386 0.20569 0.50965 0.24658 0.51346 0.21286 0.51760 0.26115 0.50744 0.21844 0.51311 0.29059 0.51170 0.28813 0.50895 0.19488 0.48106 0.14504 0.47445 0.16631 0.48490 0.17700 0.47701 0.16427 0.48953 0.16249 0.51331 0.25127 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 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.282108 -0.492753 -0.439004 -0.437947 -0.258617 -0.356223 -0.371052 0.003849 -0.125738 -0.269306 -0.158521 0.018219 0.328420 -0.371077 0.116035 -0.374504 0.027213 0.004781 -0.280488 0.243763 0.273679 0.221256 0.274120 0.196309 0.200175 0.296167 0.373900 0.359239 0.338097 0.358719 0.347975 0.235422 0.00000 -3.25916965e+00 -9.29791631e-01 1.61439715e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2840 -2.3633 4.1034 9.5419 -157.9987 -89.8490 -107.3232 -5.1326 -18.9561 -0.4942 -39.6084 28.5413 11.0671 -5.1326 -18.9561 -0.4942 -316.4645 -7.7549 -3.3888 5.7912 29.1082 45.5636 -8.3653 -10.3655 23.7043 -14.1981 -7492.2257 -1187.5248 -223.1746 -246.3886 -357.8256 74.5644 8.5627 8.2948 -0.8228 -1166.8432 -1031.1532 -277.3107 78.6650 -88.6177 47.9092 0 -966.1419692 3.451E-9 8.712E-5 -29.4478927,21.2197463,8.2281464,-3.8159827,-14.0934107,-0.3674389 C01 [X(C11H13N3O5)] -3.2591696 -0.9297916 1.6143972 @ -0.000128081 0.000185853 0.000104398 0.000107339 -0.000252905 0.000018512 -0.000026486 0.000042814 -0.000058542 -0.000049147 -0.000045175 0.000027530 -0.000044334 -0.000029323 0.000043762 -0.000027680 0.000015424 0.000037627 -0.000049358 -0.000034745 -0.000246860 0.000081079 0.000029079 0.000039414 0.000211440 -0.000248181 0.000050568 -0.000116869 0.000348393 -0.000045940 0.000099275 -0.000045923 0.000160426 0.000066183 -0.000058531 -0.000184544 -0.000068986 0.000011704 -0.000160584 0.000016501 0.000022894 0.000055462 -0.000037880 0.000051118 0.000160861 0.000032177 0.000006796 0.000029021 0.000005971 -0.000023503 -0.000025828 0.000031447 0.000024967 -0.000134209 -0.000114632 0.000006077 0.000057480 -0.000039834 0.000001097 0.000044618 -0.000003386 -0.000006578 -0.000034362 -0.000042609 -0.000011858 -0.000050430 -0.000022294 -0.000031152 0.000019329 -0.000016636 0.000024570 -0.000016273 0.000012906 -0.000017160 -0.000015701 -0.000013992 -0.000020280 -0.000047119 0.000003849 0.000002122 -0.000090476 0.000021940 -0.000016572 0.000072529 0.000003709 -0.000010001 0.000062595 0.000053277 0.000054753 0.000162148 0.000031479 0.000011328 0.000005244 0.000023634 0.000012896 -0.000040657 254.13479999999987 AuxInfo=1/0/N:16,14,19,13,12,15,17,11,10,9,18,6,7,8,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,7.3,11.3,14.2,18.1/rA:32OOOOO1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s9;s4s12;s7s13;s6s13;s6s15;s5s8s17;s7s8;s9;s10;s11;s12;s14;s14;s16;s2;s3;s6;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000122671 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13479999999987 0 1 AuxInfo=1/0/N:16,14,19,13,12,15,17,11,10,9,18,6,7,8,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,7.3,11.3,14.2,18.1/rA:32OOOOO1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s9;s4s12;s7s13;s6s13;s6s15;s5s8s17;s7s8;s9;s10;s11;s12;s14;s14;s16;s2;s3;s6;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28673.inp" -scrdir="/scratch/" chk=000122671-Freq.chk nprocshared=8 mem=21GB #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 000122671 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000390 0.000108 0.019809 0.006021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.686737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.9273579954 216 508 216 70 70 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 0 254.13479999999987 AuxInfo=1/0/N:16,14,19,13,12,15,17,11,10,9,18,6,7,8,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,7.3,11.3,14.2,18.1/rA:32OOOOO1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s9;s4s12;s7s13;s6s13;s6s15;s5s8s17;s7s8;s9;s10;s11;s12;s14;s14;s16;s2;s3;s6;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.664511 0.000000 3.374788 2.713727 0.000000 2.959021 6.071743 4.643618 0.000000 7.050410 6.892915 9.024146 9.718811 0.000000 4.228122 5.320563 6.827092 6.726382 3.051055 0.000000 4.690131 2.960754 5.319042 7.621074 4.152929 3.562061 0.000000 6.633948 5.324506 7.730449 9.541169 2.378746 3.775375 2.420150 0.000000 1.472142 2.489741 3.106295 4.375426 6.178335 3.734382 3.289168 5.397332 0.000000 2.347198 1.481625 2.477320 4.694039 6.888259 4.754921 3.516550 5.783768 1.548200 0.000000 2.440328 2.516921 1.462227 3.823270 8.356052 5.989818 4.987319 7.305243 2.419421 1.559567 0.000000 1.497634 3.718652 2.453873 2.401482 8.402515 5.675741 5.577822 7.742733 2.385041 2.450425 1.555878 0.000000 2.426196 3.237391 4.556883 5.321859 4.718891 2.277617 2.594545 4.235827 1.499198 2.588184 3.806643 3.706607 0.000000 2.456992 4.911565 3.651172 1.466080 9.235624 6.393892 6.766675 8.803501 3.642415 3.540289 2.597253 1.523920 4.723800 0.000000 3.812154 3.356750 5.326575 6.732093 3.698063 2.250938 1.395862 2.822302 2.623640 3.296080 4.741328 4.965471 1.434134 6.036480 0.000000 2.862829 4.602985 5.694360 5.359947 4.381950 1.390686 3.646543 4.641900 2.603479 3.764526 4.808208 4.332769 1.405912 5.048434 2.264893 0.000000 4.690036 4.738094 6.668444 7.467319 2.409345 1.392258 2.409545 2.424525 3.769587 4.562393 5.983090 6.010770 2.315225 6.923401 1.412050 2.273050 0.000000 6.123848 5.656645 7.840842 8.919565 1.269356 2.576332 2.883630 1.442110 5.108611 5.747335 7.236909 7.402184 3.716787 8.334894 2.531789 3.698411 1.457383 0.000000 6.025772 4.177659 6.640548 8.961156 3.567336 4.080821 1.390805 1.324106 4.657320 4.856231 6.344776 6.961237 3.783097 8.116521 2.383555 4.572546 2.707692 2.405671 0.000000 2.130645 2.606192 2.851545 4.803180 6.547251 4.302401 3.404163 5.583115 1.114595 2.164632 2.723334 2.747573 2.164264 4.203119 2.996620 3.279432 4.199468 5.439492 4.745457 0.000000 2.715376 2.140195 3.407366 4.855446 6.676428 4.592651 3.719237 5.739285 2.186577 1.105580 2.217487 2.944208 2.748020 3.625428 3.383393 3.701151 4.463833 5.611900 4.943091 3.080402 0.000000 3.262156 3.054544 2.111655 4.057210 9.020682 6.710897 5.689781 7.956593 3.371434 2.223667 1.108990 2.231877 4.627455 2.654974 5.500834 5.562513 6.704971 7.917816 6.991463 3.802867 2.450141 0.000000 2.134581 4.238267 2.395310 2.529359 8.996783 6.272961 6.090216 8.293696 2.923676 3.206561 2.170726 1.106273 4.297654 2.161965 5.535104 4.925822 6.602635 7.986544 7.475840 2.875546 3.906501 2.917244 0.000000 3.407097 5.208663 3.609752 2.131332 10.152457 7.393475 7.419882 9.558029 4.404852 3.990062 2.747270 2.153483 5.605372 1.112324 6.840387 6.065732 7.821794 9.200417 8.775258 4.869104 4.095253 2.448253 2.574752 0.000000 2.604863 4.930897 4.251971 2.141194 8.761560 5.976658 6.572311 8.454040 3.699272 3.494344 2.942327 2.168104 4.518615 1.111071 5.776373 4.716287 6.545315 7.922474 7.858007 4.500593 3.239335 2.843155 3.075004 1.812899 0.000000 2.697115 5.263925 5.915044 4.696897 5.228384 2.181109 4.689982 5.706772 3.002468 4.197737 4.954309 4.156739 2.244642 4.632464 3.328074 1.086517 3.306485 4.686821 5.657047 3.694259 4.115227 5.668636 4.711967 5.715931 4.307690 0.000000 4.375937 0.990418 3.194839 6.578658 7.288235 5.912326 3.435076 5.633560 3.325395 2.037678 2.919876 4.290844 3.967266 5.293705 3.963412 5.274093 5.269009 6.069025 4.477653 3.573868 2.296625 3.109549 4.902239 5.456777 5.205239 5.939774 0.000000 3.832724 2.079155 0.996834 5.521378 8.652067 6.736381 4.733814 7.151121 3.166530 2.409852 1.998855 3.208874 4.469937 4.476139 4.981392 5.746663 6.376788 7.424998 5.982814 2.816879 3.381531 2.605068 3.252253 4.490883 4.935603 6.142108 2.547596 0.000000 5.013694 6.330281 7.788894 7.280954 2.919752 1.019433 4.476377 4.262663 4.684734 5.720496 6.910024 6.484890 3.266289 7.076065 3.227917 2.166454 2.128051 2.886960 4.809768 5.252198 5.491193 7.601927 7.074276 8.111749 6.605179 2.601782 6.896903 7.735274 0.000000 4.536305 2.107177 4.534784 7.384555 5.179197 4.348578 1.027878 3.345475 3.077297 2.991987 4.365824 5.172266 2.877757 6.429205 2.098098 4.153157 3.340151 3.910134 2.134283 3.063277 3.372073 5.043911 5.637227 6.960610 6.332451 5.110579 2.592451 3.851107 5.317667 0.000000 3.786619 6.859855 5.490021 0.989651 10.294079 7.292190 8.397545 10.241362 5.214698 5.446722 4.589760 3.274376 6.058674 2.026798 7.463879 5.969076 8.114443 9.557559 9.714208 5.730522 5.458535 4.646713 3.487038 2.459229 2.382599 5.223265 7.289641 6.374695 7.764999 8.194105 0.000000 6.775382 4.389284 6.897888 9.687941 4.460907 5.173055 2.106442 2.086443 5.346109 5.340096 6.763777 7.558730 4.681803 8.762429 3.353262 5.596204 3.804308 3.398477 1.097169 5.323068 5.487031 7.356302 8.031180 9.325792 8.549841 6.673141 4.555885 6.123894 5.905621 2.424612 10.464642 0.000000 C11H13N3O5 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 0 254.13479999999987 AuxInfo=1/0/N:16,14,19,13,12,15,17,11,10,9,18,6,7,8,4,3,2,5,1/CRV:1.3,3.3,4.3,6.3,7.3,11.3,14.2,18.1/rA:32OOOOO1NNN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s9;s4s12;s7s13;s6s13;s6s15;s5s8s17;s7s8;s9;s10;s11;s12;s14;s14;s16;s2;s3;s6;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7891978 0.2035806 0.1664804 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= 51159 LenC2= 8657 LenP2D= 28433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.05D-03 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -965.828471924129 -964.989086341612 0.839385582517 -965.683488305243 -0.694401963631 -966.085663119698 -0.402174814455 -966.117178311489 -0.031515191790 -966.137570931710 -0.020392620221 -966.141536996792 -0.003966065082 -966.141971280129 -0.000434283337 -966.142064304192 -0.000093024063 -966.142103647777 -0.000039343585 -966.142104938381 -0.000001290604 -966.142021272177 0.000083666204 -966.142021399357 -0.000000127180 -966.142021603503 -0.000000204146 -966.142021716516 -0.000000113013 -966.142021724065 -0.000000007548 -966.142021725028 -0.000000000964 -966.142021725214 -0.000000000186 -966.142021725278 -0.000000000064 -966.142021725253 0.000000000025 -966.142021725 20 9.618931293438e+02 -5.184826165256e+03 1.794863656192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905776. IVT= 161962 IEndB= 161962 NGot= 2818572288 MDV= 2543775561 LenX= 2543775561 LenY= 2543728464 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753406. 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= 1.03D-14 1.01D-09 XBig12= 4.25D+02 1.55D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 2.66D+02 3.80D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 9.44D-01 6.81D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 9.99D-04 2.19D-03. 81 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.86D-07 3.15D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.92D-11 4.08D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 2.30D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.583 -3.061 164.002 -4.162 -1.779 88.491 380.348 27.332 330.634 -22.105 -10.320 149.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1754.800S 2017-08-27T13:03:02.000+02:00 -18.83292 -18.78316 -18.77788 -18.77196 -18.71952 -14.06464 -14.06184 -13.99045 -9.99749 -9.98911 -9.98560 -9.98332 -9.98260 -9.96716 -9.96479 -9.96144 -9.95033 -9.94442 -9.92625 -0.99920 -0.96455 -0.94444 -0.94047 -0.93734 -0.91244 -0.90577 -0.81655 -0.75126 -0.73064 -0.71581 -0.69236 -0.63309 -0.61234 -0.59047 -0.58287 -0.55836 -0.54992 -0.52712 -0.51256 -0.49361 -0.48580 -0.47566 -0.46827 -0.45367 -0.44658 -0.43193 -0.42166 -0.41088 -0.41039 -0.39447 -0.38722 -0.37292 -0.36787 -0.36017 -0.35590 -0.34384 -0.33059 -0.32919 -0.30892 -0.30577 -0.29565 -0.28679 -0.25876 -0.24158 -0.23535 -0.22510 -0.21614 -0.21465 -0.19490 -0.18569 -0.06390 -0.04149 -0.03289 0.00587 0.01997 0.02812 0.04747 0.04950 0.06282 0.07183 0.07968 0.08713 0.09375 0.10017 0.10803 0.11550 0.12167 0.12570 0.13161 0.13586 0.15191 0.15392 0.15866 0.17157 0.17696 0.18566 0.19279 0.19991 0.20818 0.21558 0.22812 0.23051 0.24027 0.24866 0.25344 0.26414 0.26939 0.28020 0.28636 0.30628 0.31194 0.31481 0.32335 0.33161 0.33469 0.33758 0.34803 0.35049 0.36384 0.36963 0.37064 0.37835 0.39412 0.39835 0.41041 0.41920 0.42320 0.44688 0.44976 0.45625 0.46682 0.47507 0.48555 0.50515 0.52982 0.53342 0.54136 0.54692 0.57455 0.58913 0.60781 0.62219 0.62831 0.63360 0.63750 0.65046 0.66869 0.69555 0.70909 0.73231 0.75192 0.75933 0.77879 0.79762 0.80444 0.81251 0.81961 0.82150 0.82732 0.83965 0.85144 0.87152 0.87852 0.89236 0.90201 0.91813 0.92864 0.94515 0.95674 0.96134 0.98113 0.98802 1.02593 1.03411 1.04645 1.05525 1.06579 1.07798 1.11084 1.12266 1.13331 1.15029 1.18542 1.20839 1.22900 1.25405 1.27992 1.30613 1.39146 1.40264 1.43795 1.47799 1.64800 1.66690 1.71882 1.73102 1.84565 22.32130 22.44268 22.46568 22.49340 22.51698 22.57702 22.59236 22.60177 22.62842 22.67258 22.75901 31.47588 31.47668 31.51122 41.44324 41.46711 41.51279 41.56205 41.58173 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 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.282074 -0.492778 -0.438963 -0.437947 -0.258611 -0.356237 -0.371035 0.003864 -0.125987 -0.269021 -0.158829 0.018226 0.328376 -0.371025 0.116035 -0.374479 0.027225 0.004780 -0.280509 0.243868 0.273683 0.221344 0.274137 0.196313 0.200155 0.296137 0.373892 0.359237 0.338089 0.358723 0.347981 0.235428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N N N C C C C C C C C C C C -0.282074 -0.118885 -0.079725 -0.089966 -0.258611 -0.018147 -0.012312 0.003864 0.117881 0.004662 0.062514 0.292363 0.328376 0.025443 0.116035 -0.078342 0.027225 0.004780 -0.045081 0.00000 3.20185197e+00 1.14155721e+00 1.59289359e+00 2.10582882e+02 -3.06064521e+00 1.64001668e+02 -4.16232733e+00 -1.77893900e+00 8.84907401e+01 -4.8363 -0.0011 -0.0011 -0.0008 6.0810 12.4077 25.4753 49.9437 55.8833 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 25.3811 49.9282 55.8821 69.6983 94.2754 113.1962 151.4556 158.8488 200.4506 212.2739 226.6333 262.2149 269.4928 289.9738 297.0921 311.2395 328.0101 352.5649 408.4175 484.1802 494.5252 514.5393 531.8500 540.9621 581.7463 589.2284 608.2543 620.1538 641.0873 670.6606 677.6205 694.1944 756.3887 771.7356 811.6849 820.4993 853.0221 871.1351 879.3096 901.8574 961.8701 967.5947 985.0810 989.9524 1002.8104 1011.0592 1029.3650 1053.7660 1065.5933 1091.5408 1099.8413 1118.2388 1163.0506 1196.4947 1214.9191 1221.3734 1244.8768 1252.0337 1254.7377 1275.7360 1289.2962 1317.1175 1321.6462 1326.7155 1336.9230 1362.0998 1369.6276 1380.0045 1395.6229 1422.9802 1441.1389 1459.3669 1498.3620 1514.1700 1567.5996 1592.9139 1615.6226 2921.3700 2935.6365 2977.7269 2992.2937 3034.3757 3042.8978 3123.9081 3252.4922 3444.6025 3467.2985 3572.6965 3575.4325 3596.8968 5.6857 6.3897 7.0099 6.5714 4.0574 7.6146 4.6857 4.7876 6.9161 1.2658 2.6225 4.6713 5.2837 3.2331 4.4393 5.3584 1.9700 5.7999 3.7308 2.2501 6.0747 3.6196 2.0844 2.6636 6.0202 5.2684 4.9485 5.6663 1.3343 3.9855 4.6828 6.1357 1.2656 5.7436 1.9396 2.6801 3.1170 3.7483 6.6965 1.4359 6.1739 6.3427 4.1341 4.1403 2.7881 3.3627 3.6124 2.6075 3.0512 1.8863 1.9212 2.1529 1.1773 1.2477 1.0876 1.2988 1.8791 1.8382 1.3726 1.4315 1.3118 1.2344 1.2546 2.0288 1.6010 1.6761 1.5823 1.7143 2.1940 1.5935 3.2752 1.0806 4.0470 6.2207 6.6573 6.6527 7.5868 1.0814 1.0558 1.0864 1.1041 1.0865 1.0876 1.0920 1.0992 1.0808 1.0650 1.0663 1.0667 1.0815 0.0022 0.0094 0.0129 0.0188 0.0212 0.0575 0.0633 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