Gaussian 09 GINC-KIMIK2123 CBGUSER 000005012 EM64L-G09RevD.01 14-Apr-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 244.16469999999987 0 1 AuxInfo=1/0/N:15,19,17,12,9,10,7,8,16,14,18,13,11,4,5,3,6,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33O1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s3;s4s7;s4s8;s3s5;s11;s5;s13;s12s14;s14;s13;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27620.inp" -scrdir="/scratch/" chk=000005012.chk nprocshared=8 mem=31GB #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 000005012 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 6 6 7 8 11 9 10 28 11 13 18 9 20 21 10 22 23 24 25 26 27 12 15 29 14 17 15 16 30 18 31 19 32 19 33 1.255 1.2551 1.4691 1.4669 1.3994 1.4621 1.4618 1.0196 1.3527 1.3465 1.4194 1.5282 1.0976 1.0972 1.5287 1.0958 1.0977 1.0974 1.0955 1.0954 1.0974 1.3803 1.3873 1.0847 1.4106 1.3922 1.4014 1.4053 1.0877 1.3919 1.0887 1.3971 1.0886 1.3894 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 11 1 1 2 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 3 3 5 11 11 15 5 5 14 13 13 15 12 12 14 14 14 18 13 13 19 6 6 16 17 17 18 3 3 3 4 4 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 11 10 28 28 13 2 18 18 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 12 12 15 29 29 14 17 17 15 16 16 14 30 30 18 31 31 19 32 32 16 19 19 18 33 33 115.6965 118.062 119.7173 110.1254 109.2575 109.2552 118.2129 121.9848 119.0045 119.0107 110.5019 109.5568 110.5746 110.1674 108.238 107.753 110.525 111.8345 109.0669 108.194 110.0999 107.0564 111.3939 109.8749 109.101 110.1616 109.189 107.0103 111.4427 109.0479 109.9133 109.1629 110.1445 107.0168 118.6126 117.2717 124.1158 117.5357 122.6999 119.7562 121.851 120.0814 118.0676 118.0846 120.3316 121.5838 120.2 119.0712 120.7283 120.3922 118.6035 121.0043 121.612 119.7598 118.6282 120.2127 120.2053 119.582 120.0146 117.9025 122.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 28 28 28 9 9 9 28 28 28 13 13 11 11 1 1 2 2 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 5 5 11 11 29 29 5 5 17 17 5 5 14 14 13 13 16 16 13 13 15 15 14 14 31 31 13 13 32 32 6 6 16 16 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 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 9 20 21 9 20 21 10 22 23 10 22 23 5 12 5 12 7 24 25 7 24 25 8 26 27 8 26 27 3 12 14 17 16 19 16 19 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 15 29 15 29 14 30 14 30 15 16 15 16 19 32 19 32 12 30 12 30 18 31 18 31 6 19 6 19 18 33 18 33 17 33 17 33 49.2165 -72.347 169.0348 -159.1486 79.288 -39.3303 -49.1614 -169.7699 72.0135 159.702 39.0935 -79.1232 -29.9451 149.9977 120.5213 -59.5359 59.5562 -62.8046 -179.83 179.5603 57.1996 -59.8258 -59.5152 179.9078 62.8835 -179.5207 59.9022 -57.122 179.9245 -0.0141 0.0019 179.999 179.9547 -0.0026 -0.0661 179.9766 -53.3856 68.8098 -173.9478 67.8162 -169.9884 -52.746 -174.6006 -52.4052 64.8372 53.3245 173.8341 -68.941 176.082 -63.4085 53.8164 -67.2355 53.2741 170.499 -179.9311 -0.9766 0.0082 178.9628 0.0099 179.7806 -178.9767 0.7939 0.0152 179.9947 -179.982 -0.0026 179.9816 0.0014 -0.0211 179.9987 -0.0209 -179.7878 179.9999 0.233 0.0133 -179.9793 179.9921 -0.0006 -179.9582 -0.0006 0.0343 179.9918 0.0341 -179.9991 -179.9854 -0.0187 179.9349 -0.0304 -0.0227 -179.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8663 LenP2D= 28475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.76D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00526 0.00713 0.00866 0.01102 0.01436 0.01598 0.01973 0.02040 0.02058 0.02099 0.02115 0.02150 0.02158 0.02174 0.02178 0.02190 0.02206 0.02275 0.02307 0.02904 0.03550 0.04469 0.04746 0.04904 0.05545 0.05793 0.06259 0.06388 0.07494 0.08530 0.08761 0.08849 0.09048 0.09193 0.09606 0.09991 0.12027 0.12656 0.15498 0.15991 0.15998 0.16013 0.16084 0.16331 0.16851 0.22342 0.22625 0.22786 0.23273 0.24345 0.24724 0.25003 0.25010 0.25072 0.25592 0.26758 0.28154 0.29526 0.32745 0.33603 0.33878 0.33946 0.33977 0.34033 0.34135 0.34186 0.34211 0.34669 0.34972 0.35000 0.35103 0.35140 0.35617 0.36280 0.36554 0.40050 0.41463 0.41980 0.42108 0.43757 0.44190 0.44949 0.45658 0.45737 0.47042 0.47277 0.48643 0.50473 0.54507 0.55342 0.79319 0.81410 RFO step: Lambda=-3.10337724D-07. 1 2 3 0.00140344 0.00000164 0.00000000 0.00000333 0.00000326 0.00000326 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.44895 2.44996 2.80410 2.79176 2.62023 2.79648 2.78880 1.94018 2.57874 2.59642 2.77964 2.91499 2.09467 2.07776 2.92418 2.07723 2.09514 2.11148 2.08763 2.08851 2.11370 2.75031 2.61778 2.06305 2.74416 2.71477 2.71797 2.68038 2.07117 2.64857 2.06842 2.63111 2.06678 2.70146 2.06543 1.97966 2.11447 2.18885 1.95873 1.97802 1.97553 2.08368 2.15677 2.06069 2.06573 1.92319 1.89664 1.88159 1.90042 1.94964 1.91164 1.92323 1.94018 1.90178 1.91122 1.89330 1.89326 1.90433 1.97009 1.90453 1.89292 1.90253 1.88844 1.90058 1.90745 1.97481 1.90249 1.88866 1.88872 2.03909 2.12679 2.11729 2.08309 2.11613 2.08393 2.14248 2.07244 2.06827 2.03616 2.09743 2.14959 2.10361 2.09630 2.08326 2.08007 2.11903 2.08409 2.11156 2.05350 2.11812 2.07834 2.07819 2.12666 2.08239 2.12914 2.07165 0.95780 -1.12313 3.08958 -2.20490 1.99735 -0.07312 -0.96139 -3.08357 1.11402 2.20237 0.08018 -2.00542 0.03746 -3.09939 -3.12789 0.01844 1.04717 -1.05865 3.12425 -2.97134 1.20603 -0.89425 -1.04866 -3.12520 1.05222 2.96857 0.89202 -1.21374 3.13835 -0.00796 -0.00106 3.14149 -3.14136 0.00068 0.00070 -3.14044 -0.96571 1.18672 -3.04404 1.11292 -3.01783 -0.96541 -3.05676 -0.90433 1.14809 0.97496 3.05460 -1.17824 3.11427 -1.08928 0.96107 -1.10561 0.97403 3.02437 -3.13654 0.01432 0.01000 -3.12232 -0.00282 -3.13963 3.12969 -0.00713 0.00780 -3.13802 -3.13474 0.00262 3.13822 -0.00341 -0.00246 3.13909 -0.00555 3.13130 3.14042 -0.00592 -0.00069 3.14110 3.13639 -0.00501 3.14058 -0.00148 -0.00121 3.13992 0.00038 -3.14139 -3.14118 0.00024 -3.14040 0.00137 0.00166 -3.13976 0.00002 0.00002 -0.00004 -0.00010 0.00009 -0.00010 -0.00010 -0.00005 0.00002 -0.00005 0.00001 0.00004 0.00000 0.00002 0.00002 0.00001 0.00002 0.00005 0.00001 0.00000 0.00007 -0.00005 0.00005 0.00001 0.00011 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00007 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00004 -0.00006 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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 -0.00009 -0.00009 0.00013 0.00001 -0.00016 -0.00032 -0.00025 -0.00015 0.00002 -0.00008 0.00001 -0.00011 -0.00005 0.00009 -0.00006 0.00004 0.00002 0.00013 0.00004 -0.00001 0.00011 0.00002 0.00006 0.00000 0.00000 0.00007 -0.00009 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00023 -0.00026 0.00010 0.00013 0.00059 0.00049 -0.00001 0.00006 -0.00002 -0.00004 -0.00001 -0.00011 -0.00030 0.00019 0.00011 0.00011 0.00010 -0.00012 0.00003 0.00001 0.00006 -0.00008 0.00010 -0.00003 0.00014 0.00001 0.00003 -0.00024 -0.00001 0.00011 -0.00008 0.00019 -0.00008 -0.00012 -0.00013 0.00013 0.00001 0.00000 0.00015 -0.00014 0.00001 0.00004 -0.00005 0.00005 0.00004 -0.00009 -0.00004 -0.00006 0.00010 0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00004 -0.00006 0.00008 -0.00016 0.00008 -0.00058 -0.00074 -0.00064 0.00035 0.00019 0.00029 0.00054 0.00054 0.00069 -0.00042 -0.00042 -0.00027 -0.00025 -0.00073 0.00078 0.00030 0.00014 0.00008 0.00031 0.00147 0.00141 0.00164 -0.00006 -0.00034 -0.00021 -0.00144 -0.00173 -0.00159 0.00075 0.00122 0.00012 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0.00075 0.00169 -0.00029 -0.00034 -0.00011 0.00238 0.00233 0.00256 0.00041 0.00021 0.00031 -0.00235 -0.00256 -0.00245 0.00249 0.00156 0.00010 0.00010 0.00048 0.00035 -0.00007 -0.00020 0.00016 0.00029 -0.00011 0.00012 0.00024 -0.00015 0.00065 0.00078 0.00038 -0.00026 -0.00002 -0.00029 -0.00030 -0.00007 -0.00033 -0.00044 -0.00021 -0.00047 -0.00284 -0.00355 -0.00186 -0.00257 0.00046 0.00005 0.00117 0.00075 -0.00141 -0.00076 -0.00141 -0.00077 0.00064 0.00051 0.00064 0.00051 0.00107 0.00148 0.00040 0.00081 0.00035 0.00027 0.00104 0.00096 0.00007 0.00021 0.00015 0.00029 -0.00011 -0.00010 0.00003 0.00003 -0.00020 -0.00021 -0.00033 -0.00034 2.44890 2.44991 2.80423 2.79153 2.62033 2.79589 2.78827 1.93993 2.57889 2.59629 2.77967 2.91506 2.09462 2.07780 2.92427 2.07722 2.09516 2.11167 2.08767 2.08851 2.11391 2.75026 2.61788 2.06305 2.74429 2.71486 2.71786 2.68044 2.07117 2.64855 2.06844 2.63111 2.06678 2.70147 2.06545 1.97964 2.11444 2.18894 1.95927 1.97908 1.97640 2.08378 2.15679 2.06067 2.06573 1.92297 1.89670 1.88123 1.90047 1.94981 1.91196 1.92316 1.94016 1.90192 1.91124 1.89341 1.89308 1.90436 1.97019 1.90473 1.89290 1.90258 1.88810 1.90057 1.90760 1.97490 1.90260 1.88854 1.88851 2.03909 2.12696 2.11713 2.08321 2.11624 2.08371 2.14248 2.07262 2.06809 2.03615 2.09751 2.14952 2.10359 2.09616 2.08342 2.08013 2.11886 2.08419 2.11160 2.05367 2.11792 2.07842 2.07826 2.12650 2.08253 2.12884 2.07181 0.95814 -1.12275 3.08976 -2.20202 2.00028 -0.07040 -0.96172 -3.08387 1.11385 2.19937 0.07722 -2.00824 0.03535 -3.10056 -3.12714 0.02013 1.04687 -1.05899 3.12414 -2.96897 1.20836 -0.89170 -1.04824 -3.12499 1.05253 2.96622 0.88947 -1.21619 3.14083 -0.00640 -0.00096 -3.14159 -3.14088 0.00104 0.00063 -3.14064 -0.96555 1.18700 -3.04415 1.11304 -3.01759 -0.96556 -3.05611 -0.90355 1.14847 0.97471 3.05458 -1.17853 3.11396 -1.08934 0.96073 -1.10605 0.97382 3.02390 -3.13938 0.01076 0.00815 -3.12490 -0.00235 -3.13958 3.13085 -0.00638 0.00640 -3.13878 -3.13616 0.00185 3.13885 -0.00291 -0.00182 3.13961 -0.00448 3.13278 3.14082 -0.00511 -0.00034 3.14137 3.13743 -0.00405 3.14065 -0.00128 -0.00106 3.14020 0.00027 -3.14149 -3.14115 0.00027 -3.14060 0.00116 0.00133 -3.14010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000027 0.008543 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.598703e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 19 6 6 7 8 11 9 10 28 11 13 18 9 20 21 10 22 23 24 25 26 27 12 15 29 14 17 15 16 30 18 31 19 32 19 33 1.2959 1.2965 1.4839 1.4773 1.3866 1.4798 1.4758 1.0267 1.3646 1.374 1.4709 1.5425 1.1085 1.0995 1.5474 1.0992 1.1087 1.1173 1.1047 1.1052 1.1185 1.4554 1.3853 1.0917 1.4521 1.4366 1.4383 1.4184 1.096 1.4016 1.0946 1.3923 1.0937 1.4295 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 8 9 9 10 11 1 1 2 3 3 3 9 9 20 3 3 3 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 3 3 5 11 11 15 5 5 14 13 13 15 12 12 14 14 14 18 13 13 19 6 6 16 17 17 18 3 3 3 4 4 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 11 10 28 28 13 2 18 18 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 12 12 15 29 29 14 17 17 15 16 16 14 30 30 18 31 31 19 32 32 16 19 19 18 33 33 113.426 121.15 125.4117 112.227 113.332 113.1895 119.3859 123.5738 118.0686 118.3576 110.1909 108.6697 107.8073 108.8862 111.7063 109.5291 110.193 111.164 108.9638 109.5047 108.4784 108.4757 109.11 112.8779 109.1218 108.4565 109.0072 108.1998 108.8955 109.289 113.1481 109.0048 108.2124 108.2158 116.8315 121.8562 121.3118 119.3524 121.2453 119.4002 122.7548 118.7422 118.5029 116.6636 120.1736 123.1623 120.5282 120.1092 119.362 119.179 121.4114 119.4096 120.9837 117.6569 121.3594 119.0801 119.0715 121.8484 119.3121 121.991 118.697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 28 28 28 9 9 9 28 28 28 13 13 11 11 1 1 2 2 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 5 5 11 11 29 29 5 5 17 17 5 5 14 14 13 13 16 16 13 13 15 15 14 14 31 31 13 13 32 32 6 6 16 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 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 9 20 21 9 20 21 10 22 23 10 22 23 5 12 5 12 7 24 25 7 24 25 8 26 27 8 26 27 3 12 14 17 16 19 16 19 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 15 29 15 29 14 30 14 30 15 16 15 16 19 32 19 32 12 30 12 30 18 31 18 31 6 19 6 19 18 33 18 33 17 33 17 54.878 -64.3508 177.0198 -126.3312 114.4399 -4.1894 -55.0835 -176.6758 63.8284 126.1863 4.594 -114.9018 2.1466 -177.5818 -179.2148 1.0567 59.9983 -60.656 179.0066 -170.2453 69.1004 -51.237 -60.0838 -179.0609 60.2878 170.0863 51.1092 -69.5422 179.814 -0.456 -0.0607 -180.0059 -179.9867 0.0392 0.0403 -179.9338 -55.3312 67.994 -174.4108 63.7657 -172.9091 -55.3139 -175.1395 -51.8143 65.7809 55.8611 175.0158 -67.5082 178.4344 -62.411 55.0651 -63.3468 55.8078 173.2839 -179.7104 0.8204 0.5732 -178.896 -0.1614 -179.8876 179.3177 -0.4085 0.4471 -179.7953 -179.6075 0.15 179.8065 -0.1956 -0.141 179.8569 -0.3178 179.4105 179.9326 -0.3391 -0.0395 179.9718 179.7016 -0.287 179.9418 -0.0849 -0.0694 179.904 0.0217 -179.9886 -179.9761 0.0135 -179.9316 0.0784 0.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.16469999999987 AuxInfo=1/0/N:15,19,17,12,9,10,7,8,16,14,18,13,11,4,5,3,6,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33O1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s3;s4s7;s4s8;s3s5;s11;s5;s13;s12s14;s14;s13;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195177 0.000000 8.553233 8.262480 0.000000 11.273975 11.105449 2.854592 0.000000 6.285597 6.299537 2.366671 4.989761 0.000000 1.254993 1.255057 7.734467 10.529454 5.587527 0.000000 9.022502 9.027438 1.469138 2.470497 2.814477 8.351097 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13266 0.85890 0.98460 0.91896 1.20827 1.06914 1.04559 0.35266 0.27274 0.36304 1.13266 0.85891 0.98382 0.91822 1.31462 0.96316 1.04735 0.41398 0.21540 0.36337 1.15913 0.83106 0.81141 0.74603 0.95525 1.03248 1.10277 0.08839 0.15595 0.29937 1.15937 0.83097 0.83964 0.75314 0.93493 1.00066 1.11409 0.12764 0.17868 0.32433 1.15962 0.83035 0.87759 0.74845 0.96481 1.12743 0.87675 -0.11613 0.21913 0.28776 1.15951 0.83051 0.89683 0.58397 1.02762 0.96254 0.98337 0.17125 0.06159 0.29997 1.17427 0.81420 0.73611 0.59935 0.89067 0.81810 0.94805 0.06165 0.10539 0.19772 1.17427 0.81417 0.73485 0.62127 0.86327 0.92509 0.86794 0.06508 0.16581 0.14009 1.17427 0.81419 0.73133 0.62761 0.86482 0.93324 0.86156 0.10727 0.19181 0.13969 1.17427 0.81421 0.73271 0.61312 0.88720 0.82964 0.94265 0.13074 0.10023 0.20726 1.17434 0.81400 0.77766 0.26741 0.86203 0.92792 0.79440 -0.13120 0.12067 0.19337 1.17429 0.81402 0.75351 0.50459 0.94581 0.93386 0.78089 0.10198 0.12688 0.23150 1.17428 0.81374 0.77268 0.32668 0.90038 0.94941 0.78506 0.07553 0.10252 0.19744 1.17423 0.81381 0.75900 0.35461 0.93745 0.92976 0.80160 -0.23576 -0.21660 0.20305 1.17437 0.81396 0.75750 0.53623 0.94172 0.94515 0.73882 0.03425 0.14614 0.22454 1.17433 0.81390 0.75216 0.59676 0.93198 0.95377 0.74675 0.17258 0.20948 0.21178 1.17434 0.81398 0.75376 0.54147 0.92519 0.94745 0.76407 -0.02441 0.17557 0.22806 1.17424 0.81391 0.76630 0.31485 0.80464 0.96602 0.86689 -0.06071 -0.24889 0.20789 1.17434 0.81401 0.75394 0.56525 0.94821 0.93619 0.74980 0.13331 0.11459 0.21558 0.51502 0.24852 0.51462 0.26050 0.51827 0.26621 0.51578 0.24507 0.52044 0.28707 0.51897 0.25386 0.51913 0.25753 0.51994 0.28648 0.51367 0.21703 0.51683 0.22494 0.51878 0.22743 0.51051 0.19947 0.51464 0.21677 0.51046 0.19778 -8.4790 1.9510 -0.9026 8.7472 -132.8745 -103.2082 -110.7487 -7.4889 5.2487 2.4411 -17.2640 12.4023 4.8618 -7.4889 5.2487 2.4411 -346.5541 4.0415 1.9970 6.1245 13.4931 -31.1930 18.3945 0.0476 -2.7755 -15.5813 -9408.2125 -821.2799 -251.6122 -144.7734 193.9780 -17.3220 -18.6719 -11.1298 1.4982 -1602.5686 -1440.7652 -197.4463 95.7334 13.3848 -3.3032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.16469999999987 AuxInfo=1/0/N:15,19,17,12,9,10,7,8,16,14,18,13,11,4,5,3,6,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33O1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s3;s4s7;s4s8;s3s5;s11;s5;s13;s12s14;s14;s13;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284406 0.000000 8.644239 8.394844 0.000000 11.190408 11.073388 2.850741 0.000000 6.373310 6.409605 2.343676 4.887947 0.000000 1.295931 1.296464 7.834825 10.464627 5.675899 0.000000 9.072286 9.173251 1.483866 2.462520 2.770965 8.438984 0.000000 9.883784 9.397618 1.477338 2.459969 3.746444 8.978371 2.475368 0.000000 10.118022 10.240978 2.482208 1.479835 3.942733 9.507782 1.542546 2.907609 0.000000 10.845639 10.440992 2.480972 1.475770 4.675257 9.985829 2.909761 1.547412 2.453577 0.000000 7.347652 7.011830 1.386565 4.167775 1.364612 6.485031 2.500601 2.545388 3.607196 3.639774 0.000000 7.256943 6.472946 2.484135 5.098272 2.458588 6.209764 3.849350 3.011006 4.824768 4.194013 1.455403 0.000000 5.037671 5.055066 3.609296 6.216922 1.373968 4.302652 4.143010 4.905851 5.271312 5.885494 2.364314 2.795570 0.000000 4.805803 4.187199 4.215478 6.935847 2.481031 3.775575 5.119022 5.233934 6.216127 6.311057 2.829432 2.451895 1.452148 0.000000 6.118849 5.136104 3.728840 6.403458 2.843944 4.988575 4.952016 4.394803 5.979614 5.532132 2.452283 1.385268 2.460071 1.438290 0.000000 3.638319 2.769185 5.631462 8.334213 3.759201 2.476284 6.480330 6.637865 7.566329 7.701079 4.246322 3.765779 2.488195 1.418398 2.512451 0.000000 4.169122 4.812580 4.761074 7.163825 2.418660 3.772806 4.950426 6.156110 6.022114 7.039057 3.670511 4.232146 1.436596 2.482656 3.773204 2.850848 0.000000 2.374218 2.378230 6.377281 9.006122 4.205207 1.470923 6.969879 7.554942 8.052318 8.559849 5.040245 4.882743 2.831773 2.432006 3.773213 1.401561 2.435371 0.000000 2.777335 3.667352 6.027358 8.500684 3.697423 2.500137 6.324800 7.363039 7.384581 8.284110 4.825594 5.087357 2.462064 2.847524 4.284020 2.474364 1.392323 1.429549 0.000000 9.668508 9.785448 2.117440 2.729603 3.475540 9.051301 1.108450 2.755646 2.171411 3.324290 3.174088 4.425806 4.805462 5.759957 5.553106 7.109244 5.570232 7.592996 6.933255 0.000000 8.250212 8.566657 2.099680 3.430455 2.231940 7.725665 1.099503 3.400511 2.200661 3.888277 2.542510 3.997027 3.520011 4.710554 4.856805 5.977878 4.084121 6.274759 5.475924 1.803438 0.000000 9.766035 9.032803 2.136216 3.411557 4.028546 8.759460 3.429766 1.099223 3.897214 2.176836 2.681088 2.567087 4.971634 4.986379 3.908832 6.329192 6.335651 7.397724 7.415918 3.762862 4.223879 0.000000 10.469982 10.012865 2.115725 2.717870 4.327894 9.583373 2.754445 1.108698 3.314518 2.170532 3.217072 3.697754 5.507877 5.874329 5.051100 7.267045 6.709601 8.161434 7.933472 2.569881 3.743263 1.791627 0.000000 9.701316 9.837314 2.785191 2.173484 3.827361 9.106475 2.172378 3.347106 1.117349 2.767813 3.609573 4.758952 5.030833 5.950062 5.790204 7.236432 5.730807 7.686317 7.035140 3.084604 2.476226 4.150782 4.026322 0.000000 10.637320 10.955342 3.428671 2.116929 4.632484 10.133586 2.170224 3.892030 1.104727 3.401022 4.510964 5.814543 5.942799 7.025927 6.922273 8.337918 6.501355 8.690275 7.878398 2.461066 2.567203 4.930478 4.104345 1.799987 0.000000 11.803732 11.272564 3.427002 2.115870 5.683573 10.893135 3.896925 2.174804 3.403729 1.105194 4.554503 4.899620 6.861300 7.167730 6.247320 8.544945 8.067484 9.485562 9.288272 4.119168 4.926058 2.516984 2.462609 3.777923 4.220462 0.000000 10.497871 10.050635 2.778063 2.174118 4.616262 9.628228 3.344147 2.174277 2.768503 1.118524 3.636702 4.064454 5.702947 6.047383 5.286716 7.378091 6.848158 8.242063 8.024438 4.030646 4.128835 2.463205 3.083676 2.613715 3.778193 1.801501 0.000000 12.024794 11.938097 3.844235 1.026697 5.798583 11.321691 3.382415 3.380249 2.108913 2.103632 5.121528 6.016130 7.110357 7.838935 7.307265 9.221166 8.007613 9.872855 9.340885 3.630182 4.261176 4.234734 3.617926 2.577302 2.408552 2.404848 2.578991 0.000000 8.228008 7.260208 2.764355 5.013439 3.444412 7.125674 4.242542 2.710721 5.060956 3.881863 2.226741 1.091719 3.887100 3.439201 2.143744 4.651898 5.323668 5.861426 6.157014 4.719140 4.635340 1.921049 3.355666 5.074341 6.105324 4.373033 3.802017 5.887276 0.000000 6.368064 5.004695 4.632161 7.205353 3.939944 5.137583 5.943439 5.065139 6.918633 6.188278 3.453726 2.154878 3.461007 2.194496 1.096014 2.761358 4.668498 4.151926 4.948387 6.508672 5.922302 4.384193 5.693954 6.718504 7.901620 6.777665 5.902646 8.083345 2.471027 0.000000 3.961769 2.419982 6.313351 9.014030 4.669876 2.674647 7.305651 7.155748 8.368394 8.239539 4.936477 4.164537 3.490797 2.197318 2.788717 1.094563 3.944945 2.160805 3.457428 7.920092 6.901763 6.693840 7.785506 8.034229 9.203678 8.998769 7.882703 9.896178 4.871787 2.587680 0.000000 4.847519 5.793305 4.819321 6.947482 2.615628 4.669363 4.672508 6.283114 5.675018 7.050198 3.977435 4.840745 2.172231 3.463295 4.630120 3.944240 1.093692 3.440506 2.172472 5.248599 3.669983 6.641854 6.778064 5.419910 5.983526 8.116531 6.923402 7.744075 5.911427 5.602542 5.038497 0.000000 2.422488 3.977611 6.937894 9.298596 4.594359 2.689035 7.078692 8.319596 8.095475 9.191514 5.805727 6.159336 3.465348 3.939644 5.376697 3.446259 2.178438 2.176861 1.092976 7.658085 6.144728 8.436387 8.866146 7.730414 8.482231 10.222273 8.934208 10.107551 7.235409 6.020581 4.332041 2.540537 0.000000 1.3178019 0.1480398 0.1357192 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8650 LenP2D= 28334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -871.633336668420 -871.667549752944 -0.034213084524 -867.643351666784 4.024198086161 -871.655973864055 -4.012622197272 -870.143987655718 1.511986208337 -871.986135644977 -1.842147989259 -871.997796651159 -0.011661006182 -872.001188900561 -0.003392249402 -872.010307176121 -0.009118275560 -872.010976475750 -0.000669299629 -872.011029552683 -0.000053076933 -872.011042579543 -0.000013026860 -872.011187150922 -0.000144571379 -872.011183536971 0.000003613951 -872.011188008290 -0.000004471319 -872.011188110608 -0.000000102319 -872.011188165742 -0.000000055134 -872.011188223925 -0.000000058183 -872.011188227622 -0.000000003697 -872.011188228008 -0.000000000386 -872.011188228067 -0.000000000059 -872.011188228082 -0.000000000015 -872.011188228 22 8.693322385453e+02 -4.742690779881e+03 1.646803109610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33589394e+00 7.67572241e-01 -3.55115268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025769686 -0.046043531 0.008049733 0.013674755 0.051636501 -0.008728520 0.003040278 -0.002014174 -0.014588185 -0.000657607 -0.006226550 0.009311114 -0.027632719 -0.011427310 -0.002390551 -0.002044672 0.000900123 -0.000395347 -0.003604489 -0.004613150 0.005387187 -0.006799699 0.002904276 -0.004347127 -0.000505275 -0.006269987 -0.001209048 -0.003336315 0.003947454 0.007325327 -0.028083575 -0.034560632 0.011519651 0.029065366 0.041276888 -0.001258489 -0.004554789 -0.001611279 -0.004175618 0.021191076 0.010981800 -0.000921933 -0.016640450 0.023496921 -0.002702049 0.006381485 0.012086895 -0.002049485 0.024749485 -0.026513266 0.004632146 -0.021076428 0.014734336 -0.002557693 -0.018192702 -0.032253965 0.006049052 -0.001069213 -0.007655857 0.004389131 0.005902633 0.001051233 -0.000723489 0.004993773 0.004312299 -0.001350297 -0.001948582 -0.004896080 0.008617612 0.004681345 0.006487793 -0.013296142 -0.000578423 -0.006756489 -0.000461369 -0.002664740 0.002373449 0.006109798 0.004482826 0.011529240 -0.009733229 -0.010645549 -0.003285822 0.002873307 -0.005761461 0.001581514 -0.001419519 0.004298861 0.004210595 -0.001733595 0.005182726 0.002249731 -0.000385565 -0.004290928 -0.001915117 0.000160793 0.006673323 0.000282162 0.000002399 0.051636501 0.013546317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.043829157058 -872.043862853177 -0.000033696119 -872.043928900701 -0.000066047523 -872.043925527938 0.000003372763 -872.043929183056 -0.000003655118 -872.043929691274 -0.000000508218 -872.043929809255 -0.000000117981 -872.043929855961 -0.000000046706 -872.043929857166 -0.000000001206 -872.043929857256 -0.000000000090 -872.043929857303 -0.000000000046 -872.043929857313 -0.000000000010 -872.043929857 12 8.679789832373e+02 -4.709758594371e+03 1.631301506865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782259 -18.781539 -14.193291 -14.048462 -13.999982 -13.999960 -9.998258 -9.962682 -9.960511 -9.954561 -9.943926 -9.939055 -9.937138 -9.935812 -9.935669 -9.933199 -9.932808 -9.927147 -9.918453 -1.089465 -0.933768 -0.913696 -0.865872 -0.832283 -0.799021 -0.752546 -0.727988 -0.716501 -0.694606 -0.669244 -0.623694 -0.612267 -0.586790 -0.569798 -0.555220 -0.525216 -0.504627 -0.492640 -0.481721 -0.461248 -0.451822 -0.451307 -0.436355 -0.433539 -0.426236 -0.420048 -0.410617 -0.404129 -0.400087 -0.391492 -0.377032 -0.375084 -0.365683 -0.360273 -0.334651 -0.329089 -0.326630 -0.325137 -0.323622 -0.290888 -0.267278 -0.251291 -0.241179 -0.229923 -0.223123 -0.217639 -0.198629 -0.185229 -0.123074 -0.089847 -0.042662 -0.030657 0.035731 0.045161 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2.732000 2.772290 2.743472 2.766289 2.730972 3.807967 3.304141 3.303226 2.980467 2.901153 3.975232 4.368351 4.801964 5.360328 57.411276 57.408935 57.407717 57.405945 57.412200 57.406864 57.400413 57.377307 57.391193 57.398968 57.401222 57.393975 57.381342 80.066697 80.073510 80.069793 80.069936 105.851833 105.838433 8.679789832373D+02 PT3450.100S 2017-04-14T08:13:10.000+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 33 O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.206578 -0.211481 -0.181835 -0.263446 0.024230 0.022845 -0.345520 -0.371847 -0.445778 -0.432026 0.199406 -0.367332 -0.097719 0.478839 -0.312687 -0.563498 -0.299464 0.394841 -0.405224 0.236466 0.224879 0.215520 0.239146 0.192490 0.227167 0.223345 0.193576 0.269298 0.258227 0.253796 0.290015 0.268589 0.291760 0.00000 -13.99996 -9.99826 -9.96268 -9.96051 -9.95456 -9.94393 -9.93906 -9.93714 -9.93581 -9.93567 -9.93320 -9.93281 -9.92715 -9.91845 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13276 0.85884 0.98978 0.93007 1.22383 1.02115 1.04230 0.37974 0.27052 0.37375 1.13275 0.85885 0.98929 0.92908 1.29314 0.93627 1.05924 0.41976 0.22646 0.38197 1.15915 0.83109 0.81497 0.72127 0.95067 0.95745 1.17207 0.06750 0.08337 0.40399 1.15934 0.83109 0.83176 0.74640 0.94629 0.90295 1.20078 0.15586 0.06724 0.45208 1.15963 0.83040 0.87275 0.75483 0.94578 1.10866 0.90404 -0.02096 0.23535 0.30371 1.15966 0.83047 0.89278 0.64990 1.00372 0.94087 0.96503 0.17599 0.05589 0.31061 1.17429 0.81418 0.73390 0.62754 0.93638 0.78790 0.92160 0.10455 0.10635 0.15327 1.17430 0.81418 0.73388 0.62291 0.84410 0.87435 0.92377 0.06068 0.12579 0.16391 1.17433 0.81427 0.73234 0.62577 0.84483 0.88067 0.90558 0.10946 0.14356 0.18221 1.17433 0.81428 0.73219 0.62476 0.90013 0.82254 0.90736 0.15839 0.08696 0.18006 1.17441 0.81414 0.77604 0.27374 0.84956 0.91215 0.78617 -0.07622 0.08120 0.18533 1.17432 0.81412 0.74951 0.51476 0.93290 0.90293 0.79799 0.07165 0.10116 0.25400 1.17440 0.81382 0.76722 0.40959 0.87410 0.93129 0.76733 0.09281 0.05840 0.20296 1.17429 0.81390 0.75278 0.41524 0.91886 0.90804 0.80184 -0.21708 -0.23819 0.21206 1.17441 0.81397 0.75689 0.55376 0.92996 0.93830 0.73499 0.03654 0.13600 0.22440 1.17436 0.81394 0.75189 0.60184 0.92465 0.95010 0.74488 0.16343 0.19663 0.21727 1.17438 0.81402 0.75340 0.54851 0.91880 0.93334 0.76372 -0.00370 0.15970 0.23204 1.17435 0.81398 0.76291 0.37781 0.77567 0.95132 0.85726 -0.06323 -0.24372 0.21813 1.17439 0.81404 0.75426 0.57712 0.94090 0.92354 0.74878 0.11493 0.10921 0.22110 0.51126 0.26537 0.50484 0.22010 0.51812 0.28194 0.51034 0.25501 0.51098 0.28781 0.51448 0.26292 0.51448 0.26454 0.51056 0.29508 0.50508 0.21926 0.51621 0.26314 0.51431 0.23659 0.50632 0.20531 0.51192 0.22582 0.50697 0.20669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.222738 -0.226816 -0.161526 -0.293786 -0.094191 0.015071 -0.359966 -0.337853 -0.413025 -0.400992 0.223468 -0.313338 -0.091924 0.458261 -0.299231 -0.538995 -0.294207 0.375514 -0.378262 0.223373 0.275057 0.199938 0.234649 0.201210 0.222590 0.220985 0.194365 0.275658 0.220644 0.249100 0.288372 0.262256 0.286339 0.00000 -3.96948992e+00 6.32534955e-01 6.06638699e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.0894 1.6077 0.1542 10.2179 -134.0157 -100.7114 -111.8973 -3.9630 9.0047 2.9112 -18.4742 14.8301 3.6441 -3.9630 9.0047 2.9112 -338.0824 2.6883 7.7912 -6.7062 5.6024 -7.4768 10.0852 -0.9382 6.3931 -8.5133 -9587.0196 -929.5301 -266.3809 -35.2929 626.6851 27.0473 -53.9014 165.4489 -83.4583 -1543.5219 -1413.9599 -225.8683 10.5363 58.5704 17.5016 0 -872.0439299 5.01E-9 6.005E-5 -13.7351392,11.025804,2.7093352,-2.9464109,6.694772,2.1643978 C01 [X(C13H14N4O2)] -3.9694899 0.632535 0.0606639 @ -0.000000191 -0.000028695 -0.000043011 0.000005517 0.000011405 -0.000030215 -0.000206047 -0.000017690 0.000066188 0.000136533 0.000053127 -0.000165261 0.000034080 -0.000020991 -0.000014224 0.000007757 -0.000023690 0.000084967 0.000056150 -0.000005225 0.000062361 0.000118122 -0.000080134 0.000032545 -0.000135261 0.000107948 0.000074879 -0.000096943 -0.000155654 0.000068379 0.000082216 0.000151239 -0.000107910 -0.000026680 -0.000095342 0.000035980 -0.000150656 -0.000112959 0.000038500 0.000006903 0.000105852 0.000018720 0.000104059 0.000002292 0.000000173 0.000032228 -0.000044341 -0.000009060 -0.000005111 -0.000009872 -0.000020023 0.000032048 0.000017654 -0.000029135 -0.000004682 0.000018407 -0.000002032 -0.000028165 0.000000579 -0.000008405 0.000023550 0.000018542 -0.000018490 -0.000000862 0.000015151 -0.000003317 -0.000013501 0.000041090 0.000027898 0.000015902 -0.000003772 -0.000048971 0.000005321 -0.000002790 -0.000017392 0.000010431 0.000027570 0.000002704 0.000030657 0.000050535 -0.000043971 0.000000778 0.000014394 0.000090505 -0.000000178 0.000013103 -0.000021585 -0.000013379 0.000004981 -0.000002044 -0.000012570 0.000006503 0.000008885 0.000021768 -0.000022784 -0.000017645 -0.000029792 -0.000036431 -0.000009996 244.16469999999987 AuxInfo=1/0/N:15,19,17,12,9,10,7,8,16,14,18,13,11,4,5,3,6,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33O1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s3;s4s7;s4s8;s3s5;s11;s5;s13;s12s14;s14;s13;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000005012 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:15,19,17,12,9,10,7,8,16,14,18,13,11,4,5,3,6,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33O1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s3;s4s7;s4s8;s3s5;s11;s5;s13;s12s14;s14;s13;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29028.inp" -scrdir="/scratch/" chk=000005012-Freq.chk nprocshared=8 mem=31GB #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 000005012 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000076 0.098594 0.029879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.419883e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.4341700023 218 512 218 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.16469999999987 AuxInfo=1/0/N:15,19,17,12,9,10,7,8,16,14,18,13,11,4,5,3,6,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33O1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s3;s4s7;s4s8;s3s5;s11;s5;s13;s12s14;s14;s13;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284406 0.000000 8.644239 8.394844 0.000000 11.190408 11.073388 2.850741 0.000000 6.373310 6.409605 2.343676 4.887948 0.000000 1.295930 1.296464 7.834826 10.464627 5.675899 0.000000 9.072285 9.173251 1.483866 2.462521 2.770965 8.438983 0.000000 9.883784 9.397618 1.477338 2.459970 3.746444 8.978371 2.475367 0.000000 10.118022 10.240977 2.482207 1.479835 3.942733 9.507782 1.542546 2.907608 0.000000 10.845639 10.440992 2.480972 1.475771 4.675257 9.985830 2.909762 1.547412 2.453577 0.000000 7.347652 7.011830 1.386565 4.167775 1.364612 6.485032 2.500600 2.545388 3.607195 3.639774 0.000000 7.256944 6.472947 2.484135 5.098272 2.458589 6.209765 3.849349 3.011006 4.824767 4.194013 1.455404 0.000000 5.037671 5.055067 3.609296 6.216922 1.373968 4.302652 4.143010 4.905850 5.271311 5.885495 2.364314 2.795570 0.000000 4.805802 4.187199 4.215478 6.935847 2.481031 3.775575 5.119021 5.233933 6.216126 6.311057 2.829432 2.451896 1.452148 0.000000 6.118849 5.136104 3.728840 6.403458 2.843944 4.988575 4.952016 4.394803 5.979614 5.532132 2.452284 1.385269 2.460071 1.438290 0.000000 3.638318 2.769185 5.631463 8.334214 3.759201 2.476284 6.480330 6.637866 7.566329 7.701079 4.246322 3.765780 2.488195 1.418398 2.512452 0.000000 4.169122 4.812580 4.761075 7.163826 2.418660 3.772806 4.950425 6.156110 6.022114 7.039058 3.670511 4.232147 1.436597 2.482656 3.773205 2.850848 0.000000 2.374218 2.378230 6.377281 9.006122 4.205207 1.470923 6.969878 7.554942 8.052318 8.559849 5.040245 4.882743 2.831773 2.432006 3.773213 1.401560 2.435371 0.000000 2.777335 3.667352 6.027358 8.500685 3.697423 2.500137 6.324800 7.363039 7.384581 8.284110 4.825594 5.087357 2.462065 2.847524 4.284020 2.474364 1.392323 1.429549 0.000000 9.668507 9.785448 2.117441 2.729604 3.475540 9.051300 1.108451 2.755646 2.171411 3.324291 3.174087 4.425806 4.805461 5.759956 5.553106 7.109244 5.570232 7.592996 6.933255 0.000000 8.250211 8.566657 2.099680 3.430455 2.231940 7.725665 1.099503 3.400510 2.200661 3.888277 2.542509 3.997026 3.520011 4.710553 4.856805 5.977878 4.084121 6.274759 5.475924 1.803438 0.000000 9.766035 9.032804 2.136216 3.411557 4.028547 8.759461 3.429766 1.099224 3.897213 2.176836 2.681088 2.567086 4.971634 4.986379 3.908832 6.329192 6.335651 7.397724 7.415918 3.762862 4.223880 0.000000 10.469982 10.012866 2.115725 2.717870 4.327895 9.583374 2.754445 1.108698 3.314518 2.170531 3.217072 3.697754 5.507878 5.874329 5.051100 7.267046 6.709602 8.161435 7.933473 2.569881 3.743263 1.791627 0.000000 9.701316 9.837314 2.785190 2.173484 3.827361 9.106474 2.172377 3.347106 1.117349 2.767814 3.609572 4.758951 5.030832 5.950061 5.790204 7.236432 5.730806 7.686316 7.035139 3.084604 2.476226 4.150782 4.026322 0.000000 10.637320 10.955342 3.428670 2.116929 4.632484 10.133585 2.170224 3.892029 1.104727 3.401022 4.510964 5.814542 5.942799 7.025926 6.922273 8.337918 6.501355 8.690275 7.878398 2.461067 2.567203 4.930478 4.104345 1.799987 0.000000 11.803732 11.272564 3.427002 2.115870 5.683573 10.893135 3.896926 2.174804 3.403730 1.105193 4.554503 4.899620 6.861300 7.167730 6.247320 8.544945 8.067484 9.485562 9.288273 4.119169 4.926059 2.516984 2.462609 3.777923 4.220462 0.000000 10.497871 10.050635 2.778062 2.174118 4.616262 9.628228 3.344147 2.174277 2.768502 1.118524 3.636702 4.064453 5.702947 6.047382 5.286716 7.378091 6.848158 8.242062 8.024438 4.030646 4.128835 2.463204 3.083676 2.613715 3.778193 1.801501 0.000000 12.024794 11.938097 3.844234 1.026696 5.798583 11.321691 3.382416 3.380249 2.108913 2.103632 5.121528 6.016129 7.110357 7.838934 7.307265 9.221166 8.007613 9.872855 9.340885 3.630182 4.261177 4.234734 3.617926 2.577302 2.408553 2.404848 2.578990 0.000000 8.228007 7.260208 2.764355 5.013439 3.444412 7.125674 4.242541 2.710721 5.060955 3.881863 2.226741 1.091718 3.887099 3.439201 2.143744 4.651898 5.323668 5.861425 6.157014 4.719140 4.635340 1.921049 3.355665 5.074340 6.105323 4.373033 3.802017 5.887276 0.000000 6.368064 5.004695 4.632161 7.205354 3.939944 5.137584 5.943438 5.065139 6.918633 6.188278 3.453727 2.154878 3.461007 2.194496 1.096014 2.761359 4.668499 4.151926 4.948387 6.508672 5.922302 4.384193 5.693954 6.718504 7.901619 6.777665 5.902646 8.083345 2.471027 0.000000 3.961769 2.419982 6.313351 9.014030 4.669876 2.674647 7.305650 7.155748 8.368394 8.239539 4.936477 4.164537 3.490796 2.197319 2.788717 1.094563 3.944945 2.160805 3.457428 7.920092 6.901763 6.693840 7.785506 8.034228 9.203677 8.998769 7.882703 9.896178 4.871786 2.587680 0.000000 4.847520 5.793305 4.819321 6.947482 2.615628 4.669363 4.672508 6.283113 5.675018 7.050198 3.977435 4.840745 2.172232 3.463295 4.630120 3.944241 1.093692 3.440506 2.172473 5.248599 3.669983 6.641854 6.778065 5.419910 5.983525 8.116532 6.923402 7.744075 5.911427 5.602543 5.038498 0.000000 2.422488 3.977611 6.937894 9.298597 4.594359 2.689035 7.078692 8.319596 8.095475 9.191514 5.805728 6.159337 3.465348 3.939644 5.376698 3.446259 2.178437 2.176862 1.092977 7.658085 6.144727 8.436387 8.866147 7.730414 8.482230 10.222273 8.934208 10.107551 7.235409 6.020581 4.332041 2.540537 0.000000 C13H14N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.16469999999987 AuxInfo=1/0/N:15,19,17,12,9,10,7,8,16,14,18,13,11,4,5,3,6,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:33O1O1NNN2NCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s3;s4s7;s4s8;s3s5;s11;s5;s13;s12s14;s14;s13;s6s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3178019 0.1480398 0.1357192 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= 10153 NPrTT= 52444 LenC2= 8650 LenP2D= 28334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -871.660519765869 -871.695849381280 -0.035329615411 -868.121726842609 3.574122538671 -871.661489621094 -3.539762778485 -870.277136895680 1.384352725414 -872.018047092881 -1.740910197201 -872.020617529504 -0.002570436623 -872.028893435358 -0.008275905854 -872.043369707596 -0.014476272238 -872.043822328537 -0.000452620942 -872.043853236805 -0.000030908268 -872.043864970361 -0.000011733556 -872.043866584579 -0.000001614218 -872.044018450277 -0.000151865698 -872.044010119552 0.000008330725 -872.044020812746 -0.000010693194 -872.044020845033 -0.000000032288 -872.044021171578 -0.000000326545 -872.044021358647 -0.000000187069 -872.044021371590 -0.000000012943 -872.044021373272 -0.000000001682 -872.044021373397 -0.000000000126 -872.044021373405 -0.000000000008 -872.044021373 23 8.679784019052e+02 -4.709757787578e+03 1.631301194297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185742. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.42D+03 3.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 7.07D+02 9.30D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.29D+00 1.66D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.95D-03 8.22D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 9.89D-07 1.33D-04. 17 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 9.71D-11 1.35D-06. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.55D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.532 11.181 175.764 -11.571 3.133 87.991 937.049 44.625 418.335 -54.871 12.574 141.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684S 2017-04-14T08:16:53.000+02:00 -18.78226 -18.78154 -14.19329 -14.04848 -13.99999 -13.99997 -9.99827 -9.96268 -9.96052 -9.95457 -9.94393 -9.93907 -9.93714 -9.93582 -9.93567 -9.93322 -9.93281 -9.92715 -9.91846 -1.08946 -0.93377 -0.91370 -0.86588 -0.83228 -0.79902 -0.75255 -0.72799 -0.71650 -0.69461 -0.66925 -0.62369 -0.61227 -0.58679 -0.56980 -0.55522 -0.52522 -0.50465 -0.49264 -0.48172 -0.46126 -0.45182 -0.45131 -0.43636 -0.43354 -0.42624 -0.42005 -0.41062 -0.40413 -0.40009 -0.39149 -0.37703 -0.37509 -0.36568 -0.36027 -0.33465 -0.32909 -0.32663 -0.32514 -0.32363 -0.29089 -0.26728 -0.25129 -0.24118 -0.22992 -0.22312 -0.21764 -0.19863 -0.18523 -0.12307 -0.08985 -0.04266 -0.03067 0.03573 0.04515 0.06337 0.07125 0.07749 0.08694 0.09584 0.09981 0.10846 0.11268 0.11739 0.12059 0.12900 0.13469 0.14872 0.15320 0.15539 0.15620 0.16210 0.17256 0.17692 0.18118 0.18424 0.19047 0.19273 0.20226 0.20334 0.21825 0.22314 0.22661 0.25130 0.25972 0.26649 0.27089 0.27448 0.28761 0.28969 0.29316 0.29980 0.31058 0.31458 0.32536 0.32693 0.33454 0.34229 0.34541 0.35268 0.35548 0.35834 0.36627 0.37758 0.38241 0.38731 0.38836 0.39750 0.39910 0.41090 0.41922 0.42882 0.43580 0.45181 0.45980 0.46696 0.48171 0.48684 0.50820 0.51907 0.52446 0.53804 0.54550 0.54893 0.55787 0.57612 0.57974 0.60047 0.61308 0.63562 0.64847 0.66621 0.67601 0.68278 0.69955 0.70923 0.73724 0.74551 0.74957 0.76846 0.80259 0.82520 0.82869 0.83845 0.84601 0.89454 0.89817 0.90436 0.91025 0.92481 0.93414 0.95192 0.97168 0.98948 1.00037 1.01994 1.02461 1.04469 1.04554 1.07847 1.09177 1.10561 1.11251 1.12293 1.16322 1.19035 1.21568 1.21832 1.23552 1.28606 1.31399 1.36520 1.38618 1.41852 1.43466 1.45859 1.48424 1.55079 1.56503 1.76386 22.25603 22.44930 22.47742 22.52331 22.54456 22.56229 22.57336 22.59680 22.63928 22.66016 22.70639 22.73543 22.76365 31.36301 31.46991 31.51848 31.57720 41.46657 41.57359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.222735 -0.226811 -0.161749 -0.294017 -0.094050 0.015064 -0.359447 -0.337946 -0.413138 -0.400678 0.223162 -0.313131 -0.092153 0.458504 -0.299354 -0.539025 -0.294253 0.375502 -0.378240 0.223277 0.274982 0.199984 0.234692 0.201249 0.222593 0.220922 0.194318 0.275694 0.220629 0.249142 0.288404 0.262256 0.286352 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 N N N N C C C C C C C C C C C C C -0.222735 -0.226811 -0.161749 -0.018323 -0.094050 0.015064 0.138812 0.096729 0.010704 0.014562 0.223162 -0.092502 -0.092153 0.458504 -0.050212 -0.250621 -0.031996 0.375502 -0.091888 0.00000 3.97302729e+00 5.73188852e-01 2.19221201e-01 4.06532039e+02 1.11808925e+01 1.75763945e+02 -1.15707311e+01 3.13276704e+00 8.79910508e+01 -0.0005 -0.0005 0.0002 4.6147 7.8116 13.8599 29.5953 48.3209 59.9640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8496 47.7264 59.9356 68.9096 106.5158 148.7648 182.0149 186.7685 227.8379 261.8824 280.7963 326.1974 354.6169 376.2580 400.2292 418.7817 442.3620 475.0579 481.2137 489.0624 527.6028 536.3201 537.1511 572.9389 630.1246 658.5455 666.5619 675.1740 710.4006 747.5176 787.0724 788.8104 808.4191 837.2778 853.7057 854.5446 884.1320 915.8727 928.7333 932.9474 965.8883 977.8293 996.1861 1040.3766 1048.1880 1057.2466 1075.6118 1100.4009 1123.9230 1144.8358 1152.5307 1167.6058 1196.6246 1202.9915 1231.1898 1238.1155 1248.9942 1259.4323 1283.9178 1309.0935 1322.5481 1330.1835 1349.0618 1352.4180 1371.0543 1383.9284 1394.9905 1421.3356 1428.7689 1442.5088 1454.5710 1458.7116 1460.2281 1470.4390 1481.1466 1516.7033 1549.0457 1608.2892 1625.5725 2872.9710 2885.9577 2981.4077 2985.5292 3044.1122 3050.4577 3108.9375 3111.8511 3137.1157 3160.9639 3163.2049 3179.6812 3186.8801 3472.4622 5.1542 3.7857 5.5842 8.0644 5.4919 5.1834 4.9605 5.0079 3.2509 2.9271 3.6227 4.6631 4.0140 4.3080 3.2062 2.6026 2.8901 3.2047 3.4646 2.5005 7.0142 4.5540 3.9443 2.8342 7.7511 2.4426 2.3342 4.7485 5.3789 8.8539 5.1758 3.2229 1.6224 1.5460 1.8142 4.0640 3.7129 2.3816 4.2870 1.4469 3.0006 1.4069 1.3222 2.3117 1.7513 1.9546 2.1704 2.1767 1.6471 2.2367 1.5335 2.5655 1.1084 5.0291 1.6664 1.4936 1.7453 1.5582 1.3186 2.0562 1.3816 1.2558 2.5700 2.3721 3.3335 1.4971 2.7425 3.4905 8.0425 1.3379 1.0869 1.1713 1.1584 1.1107 2.8973 4.0216 8.0973 6.9208 7.3302 1.0706 1.0699 1.0686 1.0674 1.0901 1.0913 1.0952 1.0929 1.0902 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