Gaussian 09 GINC-KIMIK2026 CBGUSER 000160389 EM64L-G09RevD.01 5-Sep-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 334.1829999999998 0 1 AuxInfo=1/0/N:24,13,16,25,17,15,22,14,23,19,18,20,21,8,11,9,7,6,10,12,1,2,3,4,5/E:(22,23)(24,25)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNN2NN2NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;s4s5;;s6;s7s13;s13;s8s14;s1s8s16;s6s9;s6s10;s7s11s12;s7;s9s20;s19;s11s22;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s8;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9461.inp" -scrdir="/scratch/" chk=000160389.chk nprocshared=4 mem=7GB #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 000160389 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 16 16 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 22 22 23 24 24 24 25 18 10 10 12 12 14 19 20 15 21 22 17 18 36 19 23 20 21 25 21 15 16 26 27 17 28 29 30 31 18 32 33 34 35 24 23 25 37 38 39 40 41 42 1.228 1.2643 1.2644 1.264 1.2641 1.46 1.3672 1.3664 1.458 1.3672 1.3664 1.445 1.387 1.0156 1.3145 1.3725 1.3991 1.3145 1.3724 1.3997 1.533 1.5295 1.0969 1.095 1.5248 1.0913 1.0978 1.0945 1.0968 1.5193 1.0948 1.0972 1.0958 1.0951 1.4771 1.3751 1.3751 1.0805 1.0808 1.0943 1.0939 1.0951 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 14 14 19 15 15 21 17 17 18 19 2 2 3 21 4 4 5 15 15 15 16 16 26 6 6 6 17 17 28 7 7 7 13 13 30 13 13 13 18 18 32 8 8 8 14 14 34 1 1 8 6 6 9 6 6 10 7 7 11 7 7 25 9 9 20 19 19 19 39 39 40 11 11 22 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 19 20 20 21 22 22 18 36 36 23 3 20 20 25 5 21 21 16 26 27 26 27 27 17 28 29 28 29 29 13 30 31 30 31 31 18 32 33 32 33 33 14 34 35 34 35 35 8 16 16 9 24 24 10 23 23 11 12 12 25 37 37 20 38 38 39 40 41 40 41 41 22 42 42 126.0585 126.498 107.4434 126.9768 125.5789 107.4436 123.1061 117.4089 119.4831 104.7575 120.8683 119.5739 119.5578 104.7574 120.9246 119.5455 119.5298 114.4839 108.1681 110.3425 109.2983 107.751 106.5049 113.093 111.0306 106.6202 114.1909 108.4469 102.6042 114.0028 108.7093 106.3777 111.4241 110.4055 105.4552 113.7328 110.3608 108.7224 110.7935 106.4522 106.4223 112.5471 108.8154 106.8013 110.6108 110.7221 107.1237 125.1906 123.0866 111.7016 111.801 122.1953 126.0036 123.7488 104.8383 131.4129 111.7977 124.5158 123.6865 104.8346 122.8944 132.2684 111.1597 120.9143 127.926 110.9976 111.5365 110.2433 108.9834 107.498 107.4312 111.1666 121.2983 127.5348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 19 19 19 20 20 20 14 14 20 20 14 14 19 19 21 21 21 22 22 22 15 15 22 22 15 15 21 21 18 18 18 36 36 36 17 17 36 36 23 23 19 19 2 2 3 3 25 25 21 21 4 4 5 5 16 16 16 26 26 26 27 27 27 15 15 15 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 13 13 32 32 33 33 6 6 6 9 9 9 6 6 10 10 7 7 37 37 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 22 22 22 22 14 14 14 14 14 14 19 19 19 19 20 20 20 20 15 15 15 15 15 15 21 21 21 21 22 22 22 22 17 17 17 17 17 17 18 18 18 18 19 19 23 23 20 20 20 20 21 21 25 25 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 24 24 24 24 24 24 23 23 23 23 25 25 25 25 17 28 29 17 28 29 9 24 9 24 10 23 10 23 13 30 31 13 30 31 11 12 11 12 25 37 25 37 14 34 35 14 34 35 1 16 1 16 6 24 20 38 6 23 6 23 7 12 22 42 7 11 7 11 7 30 31 7 30 31 7 30 31 18 32 33 18 32 33 18 32 33 8 34 35 8 34 35 8 34 35 1 8 1 8 1 8 39 40 41 39 40 41 9 38 9 38 11 42 11 42 -89.8793 140.2391 29.216 90.0021 -39.8794 -150.9025 179.8916 -0.0261 -0.0085 -179.9262 0.0413 -179.913 179.9408 -0.0135 89.6627 -35.2937 -148.4214 -89.9955 145.048 31.9204 -179.7328 0.2019 -0.0242 179.9106 179.7087 -0.8106 -0.0051 179.4756 -89.9941 32.9712 148.2997 89.5069 -147.5278 -32.1993 -0.0079 178.3566 -179.499 -1.1345 0.0265 179.9404 -0.0355 -179.9831 -179.9316 0.0095 0.0172 179.9583 0.0422 -179.8931 -0.0457 -179.8762 150.0855 -29.9874 -29.959 149.9681 59.5221 -176.9794 -60.1459 -178.3617 -54.8632 61.9703 -62.222 61.2766 178.11 62.3121 -62.9139 -179.2849 -59.1861 175.5879 59.2169 -174.5365 60.2375 -56.1335 -178.9846 59.0615 -59.5329 -50.7247 -172.6786 68.727 62.9802 -58.9738 -177.5682 28.3999 -150.0049 153.3948 -25.01 -91.2987 90.2965 -66.0477 55.6916 174.9525 114.0468 -124.2139 -4.9531 0.0306 179.9736 -179.9187 0.0243 0.0316 179.8489 -179.3792 0.4382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 13775 LenP2D= 42903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.99D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00227 0.00327 0.00372 0.00429 0.00937 0.01003 0.01063 0.01234 0.01294 0.01484 0.01596 0.01657 0.01703 0.01909 0.02058 0.02143 0.02277 0.02302 0.02349 0.02429 0.02455 0.02844 0.03358 0.03486 0.04245 0.04554 0.04674 0.04870 0.05083 0.05319 0.05408 0.05495 0.05670 0.05855 0.07229 0.07642 0.08736 0.09116 0.09178 0.09416 0.09591 0.09739 0.10618 0.12678 0.12735 0.12788 0.13075 0.13433 0.15837 0.15921 0.15978 0.15986 0.16005 0.16017 0.16041 0.21736 0.22028 0.22216 0.22697 0.22924 0.23383 0.23634 0.24431 0.24778 0.24849 0.24975 0.25058 0.25091 0.25186 0.25421 0.25882 0.26278 0.28014 0.29222 0.29545 0.30495 0.31058 0.33333 0.33688 0.33935 0.34003 0.34057 0.34116 0.34190 0.34197 0.34250 0.34287 0.34322 0.34410 0.34673 0.35131 0.35644 0.35930 0.35979 0.36008 0.36879 0.37329 0.37698 0.39568 0.42131 0.44172 0.44694 0.45097 0.45917 0.47344 0.47532 0.47719 0.49979 0.50264 0.50839 0.53674 0.56843 0.59519 0.61166 0.73457 0.76086 0.78171 0.78411 0.88037 RFO step: Lambda=-4.48741579D-08. 1 2 0.00112261 0.00000055 0.00000040 0.00000008 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 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D94 D95 D96 D97 D98 D99 D100 D101 2.41874 2.44520 2.47202 2.42603 2.47214 2.79100 2.63401 2.66825 2.81113 2.65411 2.63024 2.77771 2.61012 1.92902 2.58504 2.61262 2.69605 2.55371 2.62117 2.73245 2.91941 2.93849 2.09255 2.08704 2.93527 2.07775 2.08055 2.07912 2.08139 2.88495 2.08997 2.09021 2.08818 2.08199 2.82640 2.65790 2.66059 2.05727 2.05339 2.09236 2.08800 2.07936 2.05434 2.17756 2.25386 1.85133 2.28645 2.15333 1.84328 2.11476 2.08016 2.08826 1.85240 2.15745 2.05067 2.07502 1.83047 2.16571 2.07167 2.04580 2.01088 1.86988 1.89574 1.91593 1.90199 1.86381 1.94261 1.90986 1.87445 1.92284 1.89954 1.91379 1.97326 1.89103 1.85727 1.90039 1.92809 1.91273 1.97398 1.90661 1.89574 1.88193 1.93465 1.86784 1.93795 1.89282 1.90769 1.90140 1.91504 1.90861 2.10861 2.13863 2.03580 1.94286 2.16315 2.17707 2.18860 1.85966 2.23475 1.96248 2.16481 2.15589 1.85962 2.09998 2.32330 1.91848 2.14212 2.22252 1.94522 1.96434 1.88629 1.87521 1.88001 1.91100 1.92892 2.11426 2.24000 -1.67545 2.47836 0.40209 1.43012 -0.69925 -2.77552 3.11789 -0.03873 0.00537 3.13194 0.00260 -3.11983 3.11341 -0.00902 1.46104 -0.64702 -2.70255 -1.70008 2.47505 0.41952 3.12066 -0.01927 -0.00400 3.13925 -3.12439 0.03915 0.00191 -3.11774 -1.33959 0.74899 2.82850 1.79970 -2.39490 -0.31540 0.01537 -3.10887 -3.12391 0.03503 0.00061 -3.12581 -0.00651 -3.13672 3.06734 -0.09757 -0.08416 3.03410 0.00432 -3.13892 -0.00299 3.13630 3.00810 -0.13166 -0.13809 3.00534 1.03828 3.14101 -1.04086 -3.10781 -1.00507 1.09623 -1.10046 1.00228 3.10359 1.09230 -1.00371 -3.03537 -1.01994 -3.11596 1.13558 -3.05549 1.13167 -0.89998 2.90130 0.81784 -1.27112 -1.26006 2.93967 0.85072 0.83881 -1.24465 2.94958 -1.16552 1.95839 0.94454 -2.21473 2.98373 -0.17553 -1.31669 0.79145 2.90392 1.80787 -2.36717 -0.25470 0.00980 3.13936 -3.11196 0.01760 0.00064 -3.13845 3.11628 -0.02281 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00020 -0.00005 -0.00072 -0.00049 -0.00062 -0.00039 0.00005 0.00020 0.00009 -0.00001 0.00015 0.00003 -0.00001 0.00015 0.00003 0.00014 0.00017 0.00004 0.00021 0.00024 0.00012 0.00015 0.00018 0.00005 0.00036 0.00029 0.00031 0.00035 0.00027 0.00029 0.00032 0.00025 0.00027 -0.00082 -0.00106 -0.00089 -0.00112 -0.00077 -0.00101 -0.00119 -0.00112 -0.00108 -0.00118 -0.00111 -0.00107 0.00035 0.00008 0.00015 -0.00013 -0.00043 -0.00015 -0.00026 0.00001 0.00007 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00003 -0.00003 0.00001 0.00000 0.00006 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00002 0.00002 0.00000 0.00000 -0.00014 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00014 -0.00012 -0.00001 -0.00006 -0.00002 0.00008 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00014 -0.00001 0.00005 0.00006 0.00007 -0.00003 -0.00009 0.00005 0.00002 -0.00003 0.00012 -0.00007 0.00000 0.00009 -0.00001 0.00006 -0.00009 -0.00004 -0.00019 0.00001 0.00010 0.00011 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00007 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00005 -0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00008 -0.00006 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00009 0.00010 0.00004 0.00004 -0.00009 -0.00001 -0.00002 0.00002 0.00000 0.00008 0.00014 0.00019 0.00001 0.00008 0.00012 0.00015 0.00009 0.00021 0.00014 -0.00015 -0.00027 -0.00021 -0.00033 -0.00053 -0.00066 -0.00066 -0.00004 -0.00017 -0.00017 0.00002 0.00026 -0.00041 -0.00016 0.00011 0.00000 0.00049 0.00038 0.00065 0.00075 0.00072 0.00081 0.00091 0.00088 0.00020 0.00048 0.00004 0.00032 0.00000 0.00007 -0.00022 0.00007 0.00063 0.00078 0.00052 0.00067 0.00014 -0.00011 0.00019 -0.00003 -0.00007 0.00020 0.00011 0.00038 -0.00028 -0.00012 -0.00019 -0.00030 -0.00014 -0.00021 -0.00030 -0.00015 -0.00022 0.00039 0.00037 0.00032 0.00046 0.00043 0.00039 0.00042 0.00039 0.00034 0.00065 0.00059 0.00057 0.00063 0.00056 0.00055 0.00061 0.00054 0.00053 -0.00033 -0.00061 -0.00036 -0.00064 -0.00031 -0.00059 -0.00154 -0.00148 -0.00140 -0.00161 -0.00156 -0.00147 0.00035 0.00005 0.00022 -0.00008 -0.00044 -0.00020 -0.00031 -0.00007 2.41880 2.44520 2.47203 2.42600 2.47213 2.79102 2.63397 2.66828 2.81110 2.65412 2.63024 2.77777 2.61009 1.92902 2.58507 2.61260 2.69604 2.55371 2.62114 2.73250 2.91943 2.93851 2.09255 2.08704 2.93514 2.07773 2.08053 2.07911 2.08140 2.88491 2.08996 2.09022 2.08821 2.08202 2.82640 2.65790 2.66059 2.05726 2.05339 2.09238 2.08798 2.07936 2.05434 2.17753 2.25390 1.85133 2.28659 2.15321 1.84327 2.11470 2.08014 2.08835 1.85240 2.15745 2.05067 2.07501 1.83050 2.16568 2.07165 2.04584 2.01074 1.86986 1.89579 1.91600 1.90206 1.86379 1.94251 1.90991 1.87447 1.92281 1.89967 1.91372 1.97326 1.89112 1.85726 1.90044 1.92800 1.91269 1.97379 1.90662 1.89584 1.88205 1.93464 1.86783 1.93796 1.89284 1.90763 1.90147 1.91501 1.90860 2.10858 2.13863 2.03583 1.94286 2.16320 2.17702 2.18859 1.85965 2.23476 1.96246 2.16489 2.15583 1.85965 2.10001 2.32326 1.91849 2.14213 2.22250 1.94513 1.96444 1.88633 1.87525 1.87991 1.91099 1.92889 2.11429 2.24000 -1.67537 2.47851 0.40228 1.43013 -0.69917 -2.77540 3.11805 -0.03864 0.00558 3.13208 0.00246 -3.12010 3.11320 -0.00936 1.46051 -0.64768 -2.70321 -1.70012 2.47488 0.41935 3.12068 -0.01901 -0.00440 3.13909 -3.12428 0.03915 0.00240 -3.11736 -1.33894 0.74974 2.82922 1.80051 -2.39399 -0.31452 0.01557 -3.10840 -3.12387 0.03535 0.00062 -3.12574 -0.00673 -3.13666 3.06797 -0.09679 -0.08365 3.03478 0.00445 -3.13903 -0.00280 3.13627 3.00803 -0.13146 -0.13798 3.00571 1.03800 3.14089 -1.04105 -3.10810 -1.00522 1.09602 -1.10076 1.00212 3.10337 1.09270 -1.00335 -3.03505 -1.01948 -3.11552 1.13597 -3.05508 1.13206 -0.89963 2.90195 0.81843 -1.27054 -1.25942 2.94024 0.85127 0.83942 -1.24410 2.95011 -1.16585 1.95778 0.94419 -2.21536 2.98342 -0.17613 -1.31823 0.78997 2.90253 1.80626 -2.36873 -0.25617 0.01015 3.13941 -3.11174 0.01752 0.00020 -3.13865 3.11597 -0.02287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.006512 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146553e-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 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 22 22 23 24 24 24 25 18 10 10 12 12 14 19 20 15 21 22 17 18 36 19 23 20 21 25 21 15 16 26 27 17 28 29 30 31 18 32 33 34 35 24 23 25 37 38 39 40 41 42 1.2799 1.2939 1.3081 1.2838 1.3082 1.4769 1.3939 1.412 1.4876 1.4045 1.3919 1.4699 1.3812 1.0208 1.3679 1.3825 1.4267 1.3514 1.3871 1.4459 1.5449 1.555 1.1073 1.1044 1.5533 1.0995 1.101 1.1002 1.1014 1.5267 1.106 1.1061 1.105 1.1017 1.4957 1.4065 1.4079 1.0887 1.0866 1.1072 1.1049 1.1003 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 14 14 19 15 15 21 17 17 18 19 2 2 3 21 4 4 5 15 15 15 16 16 26 6 6 6 17 17 28 7 7 7 13 13 30 13 13 13 18 18 32 8 8 8 14 14 34 1 1 8 6 6 9 6 6 10 7 7 11 7 7 25 9 9 20 19 19 19 39 39 40 11 11 22 6 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 19 20 20 21 22 22 18 36 36 23 3 20 20 25 5 21 21 16 26 27 26 27 27 17 28 29 28 29 29 13 30 31 30 31 31 18 32 33 32 33 33 14 34 35 34 35 35 8 16 16 9 24 24 10 23 23 11 12 12 25 37 37 20 38 38 39 40 41 40 41 41 22 42 42 124.7652 129.137 106.0732 131.0039 123.3766 105.6123 121.1668 119.1845 119.6486 106.1345 123.6127 117.495 118.8897 104.8779 124.0861 118.6978 117.2155 115.2147 107.136 108.6178 109.7749 108.976 106.7886 111.3032 109.4271 107.3981 110.1705 108.8359 109.6521 113.0594 108.3481 106.4137 108.8842 110.4716 109.5914 113.1008 109.2409 108.6178 107.8268 110.8473 107.0193 111.0364 108.4509 109.3024 108.942 109.7238 109.3554 120.8146 122.5345 116.643 111.3177 123.9391 124.7371 125.3973 106.5505 128.0417 112.4417 124.0345 123.5237 106.5486 120.3202 133.1155 109.921 122.7345 127.3408 111.4527 112.5485 108.0763 107.4415 107.7165 109.492 110.5188 121.1383 128.3427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 19 19 19 20 20 20 14 14 20 20 14 14 19 19 21 21 21 22 22 22 15 15 22 22 15 15 21 21 18 18 18 36 36 36 17 17 36 36 23 23 19 19 2 2 3 3 25 25 21 21 4 4 5 5 16 16 16 26 26 26 27 27 27 15 15 15 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 13 13 32 32 33 33 6 6 6 9 9 9 6 6 10 10 7 7 37 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 22 22 22 14 14 14 14 14 14 19 19 19 19 20 20 20 20 15 15 15 15 15 15 21 21 21 21 22 22 22 22 17 17 17 17 17 17 18 18 18 18 19 19 23 23 20 20 20 20 21 21 25 25 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 24 24 24 24 24 24 23 23 23 23 25 25 25 17 28 29 17 28 29 9 24 9 24 10 23 10 23 13 30 31 13 30 31 11 12 11 12 25 37 25 37 14 34 35 14 34 35 1 16 1 16 6 24 20 38 6 23 6 23 7 12 22 42 7 11 7 11 7 30 31 7 30 31 7 30 31 18 32 33 18 32 33 18 32 33 8 34 35 8 34 35 8 34 35 1 8 1 8 1 8 39 40 41 39 40 41 9 38 9 38 11 42 11 -95.9964 141.9997 23.0382 81.94 -40.0639 -159.0254 178.642 -2.2188 0.3076 179.4468 0.1491 -178.753 178.385 -0.5171 83.7115 -37.0713 -154.8446 -97.4073 141.8099 24.0366 178.8008 -1.1043 -0.2291 179.8658 -179.0142 2.2433 0.1092 -178.6334 -76.7527 42.9139 162.061 103.1154 -137.2179 -18.0709 0.8805 -178.1254 -178.987 2.0071 0.0351 -179.0959 -0.3728 -179.721 175.7459 -5.5904 -4.8223 173.8414 0.2473 -179.8471 -0.1714 179.697 172.3512 -7.5436 -7.9119 172.1932 59.489 179.9669 -59.6371 -178.0643 -57.5865 62.8096 -63.0516 57.4263 177.8223 62.5843 -57.5086 -173.9137 -58.4382 -178.5311 65.0638 -175.067 64.8402 -51.5649 166.2321 46.8589 -72.8296 -72.1959 168.431 48.7425 48.0601 -71.313 168.9985 -66.7796 112.2077 54.1183 -126.8944 170.9554 -10.0573 -75.4406 45.347 166.3826 103.5836 -135.6288 -14.5931 0.5617 179.8721 -178.3019 1.0085 0.0366 -179.8197 178.5495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.1829999999998 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2.156937 4.505151 7.164757 8.376802 3.367960 4.602558 3.594494 5.276260 2.776683 3.354235 5.149676 3.188335 5.899123 7.495569 3.261026 1.088660 8.027445 4.728986 2.294040 4.376340 4.287342 5.988234 4.383915 3.701950 2.435516 2.911213 4.421021 4.891686 6.209761 5.248723 0.000000 7.266832 2.808933 4.233660 14.397757 12.986444 3.317647 10.771202 6.869778 2.171826 2.956244 12.416298 13.199934 10.033935 4.736367 10.206593 9.115216 5.430025 7.624311 3.238538 2.238964 12.119516 10.155892 1.086605 4.638324 11.260270 9.830275 11.055823 5.031791 5.372707 11.009319 9.312804 9.515442 9.378824 5.320619 5.305334 7.445638 9.091516 0.000000 3.858637 6.439552 5.745767 10.198114 9.371175 2.996022 6.682693 4.972833 3.170597 5.426614 7.787667 9.168822 6.981575 3.293953 6.728628 6.021685 4.326582 4.749495 2.162015 4.167269 7.851748 5.663019 4.211896 1.107227 6.483556 7.317918 7.930226 4.034804 2.584470 7.689071 5.924355 5.904204 6.697001 4.136542 5.216134 5.882214 4.617465 5.191084 0.000000 2.600150 6.407198 5.479850 9.316841 8.208445 2.827855 5.678115 3.914846 3.350935 5.303344 7.199632 8.187809 5.722427 2.903161 5.419957 5.008232 3.284237 3.622223 2.173776 4.108427 6.988174 4.921143 4.313621 1.104925 6.027965 5.897752 6.760630 3.937589 2.357590 6.296843 4.498621 5.142731 5.768056 2.749746 4.241294 4.918664 3.836006 5.339447 1.783311 0.000000 4.376190 6.596708 6.272578 10.747847 9.784621 3.409170 7.167956 5.621329 2.632174 5.728122 8.480666 9.677527 7.466463 4.117919 7.012358 6.797815 4.755718 5.422145 2.114021 4.332336 8.418906 6.272621 3.950752 1.100350 7.219155 7.625053 8.505956 5.057078 3.710684 7.817508 6.033638 6.865940 7.560236 4.176887 5.545398 6.602600 5.199652 4.796471 1.782757 1.800831 0.000000 5.083343 11.972362 10.371098 4.962893 5.551150 8.419363 3.305538 6.961374 9.369093 10.721321 2.159912 4.552466 5.521547 7.581364 4.699092 5.333280 7.727610 5.660169 8.142043 9.829107 3.205395 2.250128 10.314696 6.848588 1.087109 6.531842 5.732683 8.099676 6.555288 5.350426 4.838682 4.441888 6.211782 7.618651 8.787420 7.543360 2.827053 11.373417 6.379189 6.209534 7.209347 0.000000 0.6029081 0.0717136 0.0663702 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= 270 270 271 271 271 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 13240 LenP2D= 41203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.25D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1262.49487504133 -1262.59316834308 -0.098293301746 -1256.62296741842 5.970200924659 -1262.65140269829 -6.028435279866 -1262.71426147106 -0.062858772777 -1263.05461766595 -0.340356194888 -1262.92622421019 0.128393455765 -1263.16973008783 -0.243505877643 -1263.19173432567 -0.022004237836 -1263.20128655421 -0.009552228549 -1263.20786444641 -0.006577892193 -1263.20874320598 -0.000878759569 -1263.20879222360 -0.000049017625 -1263.20879570548 -0.000003481873 -1263.20895046760 -0.000154762125 -1263.20894798900 0.000002478596 -1263.20895123044 -0.000003241440 -1263.20895111896 0.000000111481 -1263.20895135264 -0.000000233672 -1263.20895145762 -0.000000104982 -1263.20895145967 -0.000000002055 -1263.20895145994 -0.000000000271 -1263.20895146014 -0.000000000199 -1263.20895146009 0.000000000053 -1263.20895146 24 1.259761730841e+03 -7.340280535317e+03 2.622589320019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33507914e+00 -1.32151383e+00 -2.97638820e-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 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 7 7 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 1 1 1 0.017770184 -0.039234983 0.033260839 0.037223100 0.016839973 -0.001504487 -0.046991153 0.003419255 -0.018229153 -0.017582888 0.027663122 0.015379319 0.004176536 -0.046318418 -0.021351043 -0.039154584 -0.000520463 -0.008714572 -0.001919445 -0.033110149 -0.001524682 -0.000752501 -0.002161103 0.004955809 0.039905435 0.004847317 0.007495103 0.013339004 0.003271188 0.001466931 -0.005469637 0.037467591 0.000185964 -0.020179638 0.003739709 0.007843834 -0.002455297 -0.001977051 -0.003365754 -0.015840986 -0.007105923 0.023788014 0.007928468 -0.011588941 0.006241933 -0.003082721 -0.004245265 -0.002004114 0.008583177 -0.000104664 -0.013003662 -0.016229447 0.044293640 -0.028970402 -0.035675084 -0.024157201 0.005685279 0.007332359 0.003362530 -0.001873284 0.007466427 -0.000277223 -0.000700874 0.014308276 -0.006999886 0.000555212 0.043739595 0.010347633 0.005140806 0.000680704 -0.007237675 0.004340763 0.006101596 0.035145899 -0.002648197 0.001727016 -0.004532745 0.002906237 -0.007063061 0.001382032 0.000695587 0.003595873 0.005115760 -0.009764266 -0.001887918 -0.008677563 0.003614625 -0.005717981 -0.003006575 -0.001192794 0.005956852 -0.003436760 0.000374046 -0.000438924 0.007164103 -0.002147910 -0.003063833 -0.003164892 -0.006440145 0.000910297 -0.005349346 0.003077317 0.007052772 0.003615225 -0.002187905 -0.003275042 0.002448150 -0.002594532 0.003290754 -0.001731209 0.001053720 0.003502998 0.003229126 -0.001372037 -0.007063505 0.000224971 0.004106496 -0.006197284 -0.003680956 -0.003098470 0.004152797 0.000139417 0.001336737 0.001296709 0.004902349 -0.000816290 0.046991153 0.015072815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.24850879071 -1263.24854998601 -0.000041195299 -1263.24854984025 0.000000145753 -1263.24855019571 -0.000000355459 -1263.24855029401 -0.000000098301 -1263.24855043456 -0.000000140551 -1263.24855043962 -0.000000005057 -1263.24855043969 -0.000000000070 -1263.24855044001 -0.000000000318 -1263.24855043996 0.000000000052 -1263.24855044 10 1.257856707570e+03 -7.205116074877e+03 2.556778663689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.17431 0.81420 0.73759 0.65037 0.80583 0.91035 0.92645 0.10001 0.13692 0.13492 1.17431 0.81423 0.73700 0.64738 0.94427 0.82708 0.86723 0.18371 0.12008 0.08668 1.17423 0.81419 0.72146 0.67752 0.86051 0.90500 0.92152 0.09852 0.16997 0.20014 1.17431 0.81424 0.73502 0.63268 0.78524 0.90057 0.95385 0.06134 0.12209 0.22112 1.17459 0.81408 0.79327 0.25728 0.89744 0.72476 0.84521 0.04641 0.14979 0.01625 1.17448 0.81418 0.78508 0.26592 0.91356 0.79847 0.80919 -0.00829 0.19311 0.01074 1.17424 0.81426 0.76398 0.22768 0.83117 0.93245 0.83674 -0.06057 0.20646 -0.05681 1.17424 0.81446 0.77679 0.19852 0.79257 0.89022 0.89765 0.04731 0.12378 0.10837 1.17442 0.81417 0.77182 0.45863 0.96336 0.82177 0.80044 0.14262 0.08801 0.12099 1.17438 0.81413 0.76853 0.52111 0.96238 0.79359 0.83882 0.16470 0.20330 0.11365 1.17413 0.81433 0.72183 0.72547 0.90288 0.93673 0.91756 0.16427 0.21397 0.20179 1.17437 0.81425 0.76393 0.50778 0.82589 0.90235 0.87541 0.05698 0.19187 0.19873 0.51093 0.26988 0.50896 0.22053 0.50890 0.21975 0.51269 0.22046 0.50837 0.22551 0.51091 0.23206 0.50696 0.23939 0.51278 0.26427 0.50861 0.24400 0.51053 0.21262 0.49358 0.18626 0.50121 0.17524 0.50784 0.20027 0.50351 0.25272 0.50148 0.21996 0.50373 0.22470 0.51137 0.22345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N N 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 H H H -0.317870 -0.202847 -0.250006 -0.166637 -0.244040 -0.199019 -0.134331 -0.357207 -0.084563 0.044968 -0.026832 0.075959 -0.383398 -0.390960 -0.401967 -0.543051 -0.400459 0.280934 0.243569 0.330411 0.176097 -0.156225 -0.354593 -0.772958 -0.311561 0.219186 0.270508 0.271358 0.266852 0.266124 0.257033 0.253645 0.222953 0.247388 0.276844 0.320165 0.323551 0.291891 0.243773 0.278568 0.271564 0.265180 0.00000 1.08408348e+00 1.17047977e-02 -3.67757121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7555 0.0298 -0.9347 2.9098 -249.0013 -142.5032 -148.5435 3.6873 15.5559 1.5657 -68.9853 37.5128 31.4725 3.6873 15.5559 1.5657 258.3179 139.2849 14.4071 4.4551 57.6722 54.8879 -83.5592 55.0632 5.2045 25.3796 -22029.6951 -637.2668 -2023.8174 -43.8955 1518.3517 -30.0669 -132.5287 821.1757 -99.6309 -2903.0476 -3714.0607 -426.4207 -172.0620 182.3089 -1.6387 0 -1263.2485504 8.393E-9 1.237E-5 -51.288887,27.8898608,23.3990262,2.7413928,11.56545,1.1640685 C01 [X(C13H17N7O5)] 1.0840835 0.0117048 -0.3677571 @ -0.000003901 0.000000466 0.000019826 -0.000003897 -0.000004821 0.000000924 -0.000005561 0.000004195 -0.000003639 0.000021603 -0.000022137 0.000000627 -0.000010016 -0.000007651 -0.000002236 0.000007882 -0.000009487 0.000021321 -0.000019222 -0.000028205 0.000012932 -0.000010928 0.000001938 -0.000011229 0.000013506 0.000000513 -0.000004130 0.000008320 0.000015601 0.000016746 0.000011900 -0.000007004 -0.000005237 -0.000025171 0.000025406 -0.000016521 -0.000005181 -0.000022416 -0.000009788 -0.000026047 -0.000009537 -0.000012228 0.000003500 0.000009036 0.000009237 0.000002137 0.000056544 0.000013131 0.000019296 0.000015693 0.000022186 -0.000004798 -0.000013899 -0.000027966 -0.000021645 0.000007686 -0.000022792 0.000009543 -0.000020932 -0.000009835 0.000012110 0.000010356 -0.000005915 0.000005421 0.000001718 -0.000025256 0.000003260 0.000024594 0.000012006 -0.000008491 -0.000014858 -0.000007361 -0.000010420 -0.000010415 0.000018676 0.000001072 0.000003894 -0.000000721 0.000003727 -0.000006589 -0.000002489 -0.000005571 0.000005080 0.000007223 0.000005982 0.000005223 -0.000002607 0.000011252 -0.000004545 0.000000667 0.000002728 -0.000007457 -0.000000150 -0.000000110 -0.000010501 -0.000008961 0.000006518 0.000000776 0.000003607 -0.000000772 0.000001270 0.000001366 0.000004178 0.000003198 -0.000002920 0.000004756 0.000005329 0.000002598 0.000000290 0.000008498 -0.000001700 0.000001615 0.000002369 -0.000000821 0.000009055 0.000001004 0.000013212 0.000000522 0.000004019 0.000004290 -0.000008523 -0.000006166 0.000000433 0.000000079 -0.000007788 0.000003492 334.1829999999998 AuxInfo=1/0/N:24,13,16,25,17,15,22,14,23,19,18,20,21,8,11,9,7,6,10,12,1,2,3,4,5/E:(22,23)(24,25)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNN2NN2NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;s4s5;;s6;s7s13;s13;s8s14;s1s8s16;s6s9;s6s10;s7s11s12;s7;s9s20;s19;s11s22;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s8;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000160389 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H17N7O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.1829999999998 0 1 AuxInfo=1/0/N:24,13,16,25,17,15,22,14,23,19,18,20,21,8,11,9,7,6,10,12,1,2,3,4,5/E:(22,23)(24,25)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNN2NN2NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;s4s5;;s6;s7s13;s13;s8s14;s1s8s16;s6s9;s6s10;s7s11s12;s7;s9s20;s19;s11s22;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s8;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21332.inp" -scrdir="/scratch/" chk=000160389-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160389 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 16 16 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000050 0.065787 0.026642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.960881e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.2321895561 284 668 284 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.1829999999998 AuxInfo=1/0/N:24,13,16,25,17,15,22,14,23,19,18,20,21,8,11,9,7,6,10,12,1,2,3,4,5/E:(22,23)(24,25)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNN2NN2NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;s4s5;;s6;s7s13;s13;s8s14;s1s8s16;s6s9;s6s10;s7s11s12;s7;s9s20;s19;s11s22;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s8;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.484248 0.000000 5.833897 2.293368 0.000000 7.138593 14.439294 12.476594 0.000000 5.825728 12.857541 10.884826 2.289540 0.000000 4.166728 3.654276 2.878189 11.261670 9.913715 0.000000 3.552860 10.997934 9.192480 3.651679 2.834872 7.695961 0.000000 2.314568 6.230368 4.207806 8.313019 6.680853 3.780742 5.128808 0.000000 5.613589 4.232550 4.612639 12.624892 11.381533 2.280448 8.979296 5.821086 0.000000 6.223720 1.293944 1.308136 13.158795 11.609767 2.522467 9.725274 4.980422 3.670328 0.000000 5.402426 12.733319 10.923306 2.812656 3.606500 9.314399 2.290823 7.018583 10.510755 11.448211 0.000000 5.940700 13.222506 11.276179 1.283800 1.308198 10.080189 2.517268 7.092722 11.467869 11.948549 2.464806 0.000000 3.158224 9.717217 7.730306 5.019062 3.163014 6.944835 2.529800 3.535664 8.614169 8.476913 4.554470 3.768475 0.000000 3.232169 4.453361 2.868192 10.128946 8.770660 1.476934 6.677377 2.492473 3.695751 3.170632 8.294233 8.955106 5.754262 0.000000 3.120693 10.306673 8.503453 4.461736 2.848983 7.220575 1.487584 4.374792 8.565450 9.065296 3.743417 3.190774 1.544888 6.218424 0.000000 2.463875 8.665661 6.600798 5.913651 4.415465 5.887205 3.111495 2.475794 7.745081 7.395821 4.870431 4.737141 1.554984 4.563951 2.617528 0.000000 2.802143 4.944232 3.172705 9.540521 7.919626 2.502182 6.152190 1.469900 4.505505 3.703403 8.057237 8.304139 4.799911 1.553281 5.386561 3.855363 0.000000 1.279941 7.361270 5.442727 7.081834 5.584040 4.428192 3.778282 1.381214 6.236734 6.085889 5.669831 5.865913 2.571274 3.198978 3.166377 1.526650 2.483906 0.000000 4.311293 4.545377 4.216083 11.334599 10.118849 1.393857 7.701533 4.622132 1.367944 3.625930 9.225803 10.182241 7.349985 2.543992 7.333573 6.428063 3.434344 4.937224 0.000000 5.486375 2.326860 2.355839 12.586412 11.145548 1.411976 9.035484 4.768845 2.283586 1.426690 10.706887 11.386110 8.102938 2.609121 8.465459 7.065289 3.383562 5.630847 2.241943 0.000000 4.899834 12.301282 10.433838 2.349823 2.352092 9.004486 1.404493 6.346090 10.305179 11.018843 1.351365 1.445948 3.449533 7.936579 2.631944 4.098190 7.459601 5.021570 9.015561 10.356396 0.000000 3.220265 10.591212 8.904826 4.559645 4.175839 7.111905 1.391863 5.139529 8.248564 9.321133 2.296785 3.625600 3.459479 6.192760 2.535415 3.480370 5.978266 3.766592 6.973184 8.504735 2.227577 0.000000 6.207184 2.893170 3.690479 13.335789 11.958008 2.259059 9.713188 5.887072 1.382540 2.546921 11.341494 12.145191 9.018898 3.708424 9.184347 8.076628 4.471445 6.583615 2.198594 1.406499 11.053274 9.087771 0.000000 3.621531 6.012124 5.408678 10.292632 9.267841 2.551024 6.680043 4.671261 2.537704 5.015229 8.050064 9.194844 6.772365 3.071564 6.502916 5.950679 3.834657 4.550404 1.495666 3.689316 7.948913 5.814980 3.649883 0.000000 4.530226 11.731651 10.038147 4.148469 4.499250 8.222322 2.244072 6.361961 9.303932 10.460426 1.387061 3.572458 4.541185 7.299708 3.679110 4.542007 7.237132 5.011145 8.038646 9.630376 2.170871 1.407926 10.189998 6.807367 0.000000 3.475636 9.421264 7.481046 5.808819 3.722635 6.905901 3.451000 3.444050 8.559333 8.234052 5.573737 4.561853 1.107329 5.790007 2.149638 2.193004 4.598746 2.814206 7.374390 7.945275 4.403277 4.383107 8.866944 6.955079 5.550709 0.000000 4.173674 10.605998 8.536750 4.389781 2.511836 7.923677 2.796694 4.390008 9.662744 9.367774 4.430944 3.232036 1.104415 6.663896 2.166986 2.180500 5.744900 3.507216 8.380111 9.070465 3.269063 3.903379 10.038472 7.794240 4.721980 1.775497 0.000000 4.029409 4.213072 2.382685 10.583685 9.252771 2.114346 7.285761 2.851892 4.346507 2.964964 8.794818 9.441540 6.219252 1.099498 6.874248 4.889430 2.190741 3.733048 3.348662 2.830241 8.465202 6.825921 4.098904 3.999310 7.846555 6.278617 7.020426 0.000000 2.644045 5.429882 3.927432 9.422308 8.249012 2.089476 5.956227 2.644430 3.958244 4.173492 7.411180 8.293104 5.402687 1.100979 5.704974 4.174113 2.174648 2.858093 2.639255 3.424559 7.176310 5.316271 4.299994 2.614969 6.346377 5.631504 6.300815 1.798685 0.000000 4.117855 11.127548 9.354689 4.175019 2.358298 8.133417 2.110406 5.252327 9.395432 9.914406 4.086193 2.955823 2.167354 7.182305 1.100224 3.544431 6.233539 4.147994 8.216690 9.332894 2.835496 3.332810 10.016254 7.392265 4.295301 2.446041 2.466678 7.858286 6.728408 0.000000 2.460949 9.612460 7.960509 5.406958 3.901944 6.451405 2.086147 4.031308 7.628659 8.393925 4.324870 4.169063 2.188617 5.604079 1.101426 2.880561 4.791824 2.854077 6.446024 7.690856 3.415716 2.607872 8.306315 5.594464 3.938739 2.505553 3.086945 6.386250 5.103698 1.798972 0.000000 2.731662 9.182668 7.140565 5.475164 4.382947 6.220259 2.769812 3.219721 8.019081 7.894468 4.111565 4.402383 2.185086 4.895726 2.849536 1.105967 4.506546 2.141872 6.661746 7.479832 3.581226 2.888487 8.448509 6.024075 3.731052 3.100711 2.538838 5.174188 4.293315 3.842332 3.204649 0.000000 3.352765 8.591753 6.405650 6.437908 4.888927 6.181718 4.070219 2.555280 8.212445 7.355097 5.662811 5.326236 2.177068 4.772451 3.542814 1.106093 4.024313 2.180822 6.923353 7.235645 4.881912 4.504563 8.373721 6.640133 5.448676 2.544502 2.443115 4.874639 4.558602 4.333860 3.894606 1.778401 0.000000 2.579819 5.316514 3.903188 9.436391 7.787847 2.648470 5.945749 2.099953 4.193389 4.152709 7.949587 8.180148 4.784988 2.179007 5.098263 4.121050 1.105018 2.665404 3.178367 3.566371 7.318740 5.776146 4.371189 3.423013 7.104758 4.512545 5.825189 3.085495 2.573247 5.866069 4.332237 4.797026 4.512823 0.000000 3.847579 4.357012 2.522079 10.339086 8.596869 2.861167 7.064358 2.108335 4.824398 3.213259 9.021214 9.093144 5.443621 2.186689 6.182581 4.566097 1.101743 3.363516 3.980912 3.288875 8.351249 6.998503 4.481354 4.672573 8.265424 5.076051 6.324370 2.457341 3.079610 6.949123 5.639161 5.319587 4.520555 1.800525 0.000000 3.225901 6.431402 4.255194 8.482352 6.784842 4.466693 5.589248 1.020793 6.609676 5.234564 7.424460 7.290305 3.676838 3.139934 4.801649 2.615011 2.160079 2.084394 5.462766 5.286478 6.692528 5.749854 6.515367 5.628466 6.903941 3.506709 4.342104 3.178909 3.420600 5.610802 4.652140 3.422410 2.247952 2.938463 2.356059 0.000000 2.374559 9.631738 8.048747 5.607737 4.979354 6.099229 2.156937 4.505151 7.164757 8.376802 3.367960 4.602558 3.594495 5.276260 2.776683 3.354235 5.149676 3.188335 5.899123 7.495570 3.261027 1.088660 8.027445 4.728986 2.294040 4.376340 4.287343 5.988234 4.383914 3.701950 2.435516 2.911213 4.421021 4.891687 6.209762 5.248723 0.000000 7.266833 2.808934 4.233660 14.397757 12.986444 3.317647 10.771202 6.869778 2.171826 2.956244 12.416299 13.199934 10.033935 4.736367 10.206594 9.115216 5.430026 7.624311 3.238539 2.238965 12.119517 10.155893 1.086606 4.638324 11.260270 9.830276 11.055824 5.031791 5.372707 11.009319 9.312805 9.515442 9.378824 5.320619 5.305335 7.445638 9.091516 0.000000 3.858637 6.439552 5.745766 10.198113 9.371175 2.996022 6.682693 4.972832 3.170596 5.426614 7.787667 9.168822 6.981575 3.293952 6.728628 6.021684 4.326582 4.749496 2.162015 4.167269 7.851748 5.663019 4.211896 1.107227 6.483557 7.317917 7.930226 4.034803 2.584470 7.689070 5.924355 5.904204 6.697001 4.136542 5.216134 5.882213 4.617465 5.191084 0.000000 2.600150 6.407198 5.479850 9.316840 8.208444 2.827855 5.678115 3.914846 3.350934 5.303344 7.199632 8.187809 5.722427 2.903161 5.419956 5.008232 3.284237 3.622223 2.173776 4.108427 6.988174 4.921143 4.313621 1.104925 6.027965 5.897752 6.760630 3.937588 2.357589 6.296843 4.498621 5.142730 5.768055 2.749745 4.241294 4.918663 3.836006 5.339448 1.783311 0.000000 4.376190 6.596708 6.272579 10.747846 9.784621 3.409170 7.167956 5.621329 2.632173 5.728123 8.480666 9.677527 7.466463 4.117919 7.012358 6.797815 4.755719 5.422146 2.114022 4.332337 8.418906 6.272621 3.950752 1.100351 7.219155 7.625054 8.505956 5.057078 3.710684 7.817508 6.033638 6.865941 7.560236 4.176887 5.545398 6.602600 5.199653 4.796472 1.782756 1.800832 0.000000 5.083343 11.972362 10.371099 4.962893 5.551150 8.419363 3.305539 6.961374 9.369092 10.721321 2.159912 4.552467 5.521548 7.581365 4.699092 5.333280 7.727610 5.660170 8.142043 9.829107 3.205396 2.250129 10.314695 6.848588 1.087110 6.531843 5.732684 8.099676 6.555288 5.350426 4.838682 4.441888 6.211782 7.618652 8.787421 7.543360 2.827053 11.373417 6.379189 6.209534 7.209347 0.000000 C13H17N7O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.1829999999998 AuxInfo=1/0/N:24,13,16,25,17,15,22,14,23,19,18,20,21,8,11,9,7,6,10,12,1,2,3,4,5/E:(22,23)(24,25)/CRV:4.3,7.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,21.1,22.1,23.1,24.1,25.1/rA:42O1O1O1O1O1NNNN2NN2NCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s3;;s4s5;;s6;s7s13;s13;s8s14;s1s8s16;s6s9;s6s10;s7s11s12;s7;s9s20;s19;s11s22;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s8;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6029081 0.0717136 0.0663702 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= 17020 NPrTT= 88147 LenC2= 13240 LenP2D= 41203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.25D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 263 264 264 264 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1262.52902349981 -1262.60152679056 -0.072503290743 -1256.66506973418 5.936457056372 -1262.59839623761 -5.933326503428 -1262.75807518985 -0.159678952242 -1263.07433787728 -0.316262687428 -1262.97679936222 0.097538515066 -1263.21289347326 -0.236094111047 -1263.23554670277 -0.022653229503 -1263.24208793157 -0.006541228806 -1263.24791389797 -0.005825966396 -1263.24834250561 -0.000428607644 -1263.24839951142 -0.000057005804 -1263.24840768404 -0.000008172628 -1263.24852001439 -0.000112330342 -1263.24847355452 0.000046459863 -1263.24852556428 -0.000052009759 -1263.24852549041 0.000000073870 -1263.24852695077 -0.000001460361 -1263.24852858310 -0.000001632332 -1263.24852862962 -0.000000046510 -1263.24852864339 -0.000000013770 -1263.24852864462 -0.000000001230 -1263.24852864473 -0.000000000113 -1263.24852864469 0.000000000040 -1263.24852864 25 1.257856803296e+03 -7.205116307074e+03 2.556778785578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 7.36D+02 1.47D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 9.96D+02 8.76D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.79D+00 1.22D-01. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.00D-03 2.91D-03. 100 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.28D-07 4.96D-05. 20 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.91D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 8.04D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 627 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.472 -4.024 222.199 13.035 -2.457 133.062 571.530 -7.869 536.676 51.739 -0.575 265.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6010.400S Tue Sep 5 18:48:44 2017 -18.80789 -18.80727 -18.80383 -18.80046 -18.77346 -14.22720 -14.21969 -14.10583 -14.10268 -14.07140 -14.02724 -14.02372 -10.04048 -10.02185 -10.01126 -10.00604 -9.97837 -9.97426 -9.96831 -9.96650 -9.96455 -9.95146 -9.94519 -9.93774 -9.92534 -1.11765 -1.11395 -0.98591 -0.98373 -0.97967 -0.95943 -0.95571 -0.88592 -0.85624 -0.85572 -0.78288 -0.76115 -0.75820 -0.72898 -0.71023 -0.69209 -0.65514 -0.64084 -0.63268 -0.59879 -0.58254 -0.57766 -0.57191 -0.53681 -0.52481 -0.51329 -0.50618 -0.49321 -0.48476 -0.48256 -0.47046 -0.46714 -0.45984 -0.45478 -0.45193 -0.44978 -0.44526 -0.43662 -0.42820 -0.42103 -0.41312 -0.41144 -0.40110 -0.39910 -0.39641 -0.38592 -0.37626 -0.37312 -0.36655 -0.35786 -0.35237 -0.34617 -0.33481 -0.28782 -0.27884 -0.27560 -0.27090 -0.26912 -0.26110 -0.25991 -0.25272 -0.25260 -0.24700 -0.24624 -0.24336 -0.24208 -0.23655 -0.14606 -0.14056 -0.06753 -0.04468 -0.03727 -0.00808 -0.00799 0.01190 0.04666 0.04984 0.05084 0.05999 0.06404 0.07286 0.07581 0.07916 0.08235 0.08675 0.09218 0.09863 0.10624 0.10890 0.11352 0.11637 0.12511 0.12700 0.12849 0.13113 0.13512 0.14745 0.14872 0.15427 0.15693 0.16213 0.17196 0.17685 0.18012 0.18221 0.18585 0.19444 0.20169 0.20962 0.21390 0.22569 0.23065 0.23613 0.24396 0.25148 0.25314 0.26060 0.26349 0.26870 0.27564 0.27689 0.28797 0.29354 0.29874 0.30631 0.30831 0.31640 0.31917 0.32316 0.33645 0.33680 0.34146 0.34247 0.35158 0.35372 0.35818 0.36416 0.37053 0.37702 0.38895 0.39556 0.40081 0.41103 0.41463 0.42903 0.43388 0.44334 0.44452 0.45848 0.47113 0.47548 0.49754 0.50332 0.51074 0.51835 0.52430 0.52667 0.53025 0.53411 0.54690 0.55326 0.56219 0.56617 0.57811 0.59486 0.60465 0.61705 0.62924 0.63996 0.65345 0.65942 0.66993 0.67495 0.68756 0.69577 0.70085 0.71212 0.73066 0.73485 0.74491 0.74816 0.76245 0.76862 0.79957 0.80335 0.81152 0.81475 0.82076 0.83000 0.83788 0.85463 0.86516 0.89689 0.89801 0.90875 0.91812 0.92172 0.94038 0.94894 0.95923 0.97563 0.99049 1.00613 1.02068 1.02640 1.05786 1.08009 1.09085 1.09480 1.11349 1.12671 1.15113 1.18408 1.19830 1.21250 1.21825 1.23205 1.24106 1.26538 1.28678 1.30086 1.34037 1.35100 1.36951 1.40104 1.42799 1.46123 1.48677 1.49729 1.57594 1.57666 1.71804 1.73787 1.74238 22.35740 22.36221 22.37810 22.40133 22.40485 22.47794 22.50738 22.58407 22.59116 22.59622 22.61192 22.61448 22.62522 31.30675 31.32314 31.41768 31.44414 31.44642 31.50253 31.50526 41.44590 41.45078 41.54184 41.54609 41.54656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N N 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 H H H -0.317928 -0.202865 -0.250016 -0.166642 -0.244069 -0.198941 -0.134201 -0.357354 -0.084584 0.045007 -0.026815 0.075964 -0.383513 -0.391035 -0.402255 -0.542984 -0.400160 0.281080 0.243626 0.330361 0.176172 -0.156254 -0.354603 -0.772933 -0.311656 0.219226 0.270525 0.271380 0.266793 0.266180 0.257133 0.253648 0.222934 0.247281 0.276764 0.320203 0.323570 0.291886 0.243769 0.278556 0.271554 0.265196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N N N N N C C C C C C C C C C C C C -0.317928 -0.202865 -0.250016 -0.166642 -0.244069 -0.198941 -0.134201 -0.037151 -0.084584 0.045007 -0.026815 0.075964 0.106237 0.147139 0.121058 -0.066402 0.123884 0.281080 0.243626 0.330361 0.176172 0.167317 -0.062717 0.020947 -0.046460 0.00000 1.11510733e+00 -2.52786568e-01 -5.34249073e-02 2.95471805e+02 -4.02434900e+00 2.22199211e+02 1.30354733e+01 -2.45691030e+00 1.33062490e+02 -10.8547 -5.1341 0.0002 0.0005 0.0007 1.9910 10.8632 19.1367 22.7921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3182 19.1079 22.7265 34.4616 46.2762 59.3384 70.0715 77.9482 87.4076 99.3865 106.2143 135.6927 137.4985 167.0818 180.2037 206.6738 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