Gaussian 09 GINC-KIMIK2132 CBGUSER 000089345 EM64L-G09RevD.01 17-Jun-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 276.2047999999998 0 1 AuxInfo=1/0/N:12,22,21,19,20,17,18,15,16,13,14,5,8,11,10,7,6,9,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40OONN2CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s2s5;s1s3s4;s6;s7;s8;s10;s10;s11;s11;s13;s14;s15;s16;s17s18;s19s20;s5;s5;s8;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2015.inp" -scrdir="/scratch/" chk=000089345.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 000089345 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 9 8 38 5 9 26 7 9 8 23 24 7 10 11 12 25 13 14 15 16 27 28 29 17 30 18 31 19 32 20 33 21 34 21 35 22 36 22 37 39 40 1.3621 1.3501 1.4273 0.9724 1.4566 1.3788 1.016 1.3713 1.2977 1.5305 1.0966 1.0963 1.3728 1.4342 1.4299 1.5233 1.0955 1.3991 1.3992 1.3979 1.3979 1.0958 1.0948 1.0942 1.3949 1.0824 1.395 1.0875 1.3949 1.0877 1.395 1.0877 1.3947 1.0862 1.3948 1.0861 1.3947 1.0861 1.3949 1.086 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 9 7 3 3 3 8 8 23 1 1 7 4 4 6 2 2 2 5 5 12 1 1 3 6 6 13 7 7 15 8 8 8 27 27 28 10 10 17 10 10 18 11 11 19 11 11 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 38 9 26 26 9 8 23 24 23 24 24 7 10 10 6 11 11 5 12 25 12 25 25 3 4 4 13 14 14 15 16 16 27 28 29 28 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 21 35 35 22 36 36 22 37 37 18 39 39 20 40 40 102.5369 107.5418 123.2681 117.653 119.006 102.1973 112.1056 108.4737 109.5653 109.2157 109.423 107.9632 107.92 115.8503 136.2297 110.0312 124.0536 125.9153 108.6947 107.6046 108.0212 113.1212 109.7694 109.4813 114.67 117.3146 128.0153 120.2641 120.3247 119.4113 120.2126 120.2084 119.579 109.9176 112.1516 111.2279 106.0851 108.316 108.9458 120.2947 122.553 117.1182 120.2825 121.3126 118.4034 120.2137 120.7572 119.0291 120.2033 120.7873 119.0093 119.9985 120.0356 119.9641 120.0032 120.015 119.9817 119.9962 120.0085 119.9953 119.9997 120.0053 119.995 120.0098 119.9926 119.9975 120.0081 119.9979 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 38 38 38 9 9 9 26 26 26 5 5 26 26 9 9 7 7 3 3 3 23 23 23 24 24 24 1 1 10 10 1 1 7 7 4 4 6 6 2 2 2 5 5 5 25 25 25 6 6 14 14 6 6 13 13 7 7 16 16 7 7 15 15 10 10 30 30 10 10 31 31 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 9 9 8 8 8 5 5 5 5 5 5 9 9 9 9 7 7 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 10 3 4 5 12 25 8 23 24 8 23 24 1 4 1 4 6 11 1 3 2 12 25 2 12 25 2 12 25 4 11 4 11 13 14 13 14 15 16 15 16 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 22 36 22 36 22 37 22 37 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 40 -0.0088 179.9924 -179.9956 0.0017 59.0043 -178.1562 -60.0463 178.239 -61.0815 56.5524 -4.9013 115.7782 -126.5878 179.9858 -0.0112 3.1663 -176.8307 -0.0114 179.9954 0.006 -179.9971 61.0824 -58.3672 179.0307 -59.1665 -178.6161 58.7818 -177.1496 63.4008 -59.2013 0.0132 -179.9938 -179.9884 0.0046 -150.0114 30.0307 29.9902 -149.9677 -90.0067 89.9876 90.0013 -90.0044 62.9953 -54.7596 -177.0492 -176.9302 65.3149 -56.9746 -54.1679 -171.9229 65.7876 -179.951 2.2316 0.0073 -177.8101 179.9545 0.4107 -0.0037 -179.5476 -179.9898 0.0035 0.0158 -179.9909 179.9936 -0.1316 -0.012 179.8627 -0.0088 -179.5225 177.9243 -1.5893 0.0017 -179.9153 179.5587 -0.3583 -0.009 179.9802 179.9976 -0.0132 0.0014 179.9871 -179.8755 0.1102 0.0068 -179.904 179.5207 -0.3901 -0.0032 179.9076 179.9138 -0.1754 -0.0017 179.9945 -179.9909 0.0052 0.0055 -179.9907 -179.9802 0.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12028 LenP2D= 37865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.97D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00313 0.00359 0.00528 0.00622 0.00985 0.01405 0.01902 0.01975 0.02034 0.02092 0.02104 0.02113 0.02130 0.02134 0.02143 0.02150 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02163 0.02179 0.02221 0.02333 0.02632 0.02864 0.03632 0.04277 0.04802 0.05198 0.05516 0.05662 0.05715 0.07557 0.09054 0.12651 0.14354 0.15932 0.15984 0.15993 0.15998 0.15999 0.16000 0.16001 0.16005 0.16010 0.16018 0.16059 0.16072 0.16195 0.16212 0.16799 0.19662 0.21369 0.21853 0.21984 0.21998 0.22010 0.22016 0.23446 0.23545 0.24320 0.24784 0.24970 0.25208 0.25448 0.29497 0.29770 0.30260 0.34016 0.34079 0.34165 0.34191 0.34284 0.34336 0.34588 0.35093 0.35130 0.35190 0.35260 0.35262 0.35267 0.35272 0.35278 0.35330 0.36358 0.37192 0.39961 0.41117 0.41728 0.42056 0.42139 0.42227 0.42431 0.43139 0.45038 0.45992 0.46144 0.46238 0.46291 0.46470 0.46510 0.46567 0.47549 0.48737 0.51836 0.52453 0.53098 0.55477 0.65208 RFO step: Lambda=-3.98217998D-08. 1 2 3 0.00171713 0.00000177 0.00000000 0.00000100 0.00000044 0.00000044 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 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 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 2.73652 2.66074 2.81196 1.87364 2.76647 2.57382 1.93099 2.69805 2.51779 2.92163 2.10246 2.08673 2.64263 2.76206 2.78800 2.89170 2.09888 2.69382 2.69475 2.68797 2.68800 2.08366 2.08477 2.08713 2.66324 2.06813 2.66395 2.06821 2.66554 2.06902 2.66552 2.06812 2.67504 2.07092 2.67344 2.07095 2.67450 2.07103 2.67360 2.07114 2.07024 2.07077 1.81995 1.90794 2.13174 2.04829 2.09879 1.83406 1.91427 1.93303 1.89666 1.91194 1.93760 1.87007 1.85791 2.00515 2.41762 1.92114 2.07034 2.29075 1.90089 1.84939 1.91600 1.98725 1.88861 1.92095 2.04296 1.99097 2.24910 2.12234 2.09344 2.06683 2.13562 2.07590 2.07065 1.92074 1.93047 1.92809 1.89271 1.89917 1.89184 2.10441 2.08975 2.08881 2.10646 2.07847 2.09825 2.10422 2.09119 2.08750 2.10583 2.06637 2.11095 2.10442 2.08406 2.09461 2.10223 2.08655 2.09440 2.10132 2.08693 2.09487 2.09987 2.08930 2.09400 2.08179 2.10032 2.10105 2.08409 2.09894 2.10011 -0.02671 3.05321 3.13147 0.00699 1.25364 -2.88503 -0.81127 2.62974 -1.54105 0.50870 -0.61195 1.50045 -2.73299 3.13318 -0.02848 0.09451 -3.06715 -0.03283 3.06694 0.01525 -3.10677 0.90385 -1.15558 2.98591 -1.22122 3.00253 0.86083 3.00012 0.94069 -1.20101 0.03731 -3.05544 -3.01976 0.17067 -2.64800 0.45666 0.40422 -2.77430 -2.61826 0.47420 0.47107 -2.71966 1.00658 -1.08443 3.10409 3.09540 1.00439 -1.09027 -1.06391 3.12827 1.03361 3.12772 0.00850 0.02251 -3.09670 -3.12274 0.01803 -0.01691 3.12386 3.11812 0.00206 0.02552 -3.09053 -3.12341 0.00966 -0.02911 3.10396 -0.01123 -3.13783 3.10800 -0.01860 -0.00007 -3.13902 -3.14083 0.00340 -0.00471 -3.13428 3.11140 -0.01817 0.01187 -3.13417 -3.12098 0.01617 -0.00612 -3.13882 3.12039 -0.01231 0.01174 -3.13874 -3.13251 0.00019 -0.01298 3.14014 3.11654 -0.01352 0.00941 3.13947 -3.12772 0.00234 0.00008 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00008 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00007 -0.00001 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00026 0.00002 0.00002 -0.00001 0.00009 -0.00003 0.00002 0.00006 -0.00014 -0.00001 -0.00002 0.00000 -0.00010 0.00004 0.00004 0.00003 -0.00004 0.00000 -0.00009 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00011 0.00003 -0.00009 -0.00023 0.00024 0.00001 -0.00016 -0.00004 0.00010 0.00017 -0.00008 0.00002 0.00000 -0.00010 0.00007 0.00001 -0.00002 0.00000 0.00010 -0.00004 -0.00003 0.00001 0.00002 -0.00006 0.00000 0.00009 -0.00009 -0.00010 0.00006 0.00005 0.00006 -0.00006 0.00000 0.00003 0.00004 -0.00001 -0.00006 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00006 -0.00006 0.00001 0.00005 -0.00005 -0.00003 0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00033 -0.00006 -0.00004 -0.00048 -0.00043 -0.00054 0.00257 0.00265 0.00271 0.00164 0.00172 0.00178 -0.00008 -0.00010 0.00090 0.00088 0.00005 -0.00006 -0.00001 0.00001 -0.00025 -0.00027 -0.00021 -0.00020 -0.00023 -0.00017 -0.00028 -0.00031 -0.00025 -0.00007 0.00005 0.00048 0.00061 0.00004 0.00007 -0.00054 -0.00051 -0.00019 -0.00015 -0.00032 -0.00028 0.00053 0.00055 0.00050 0.00063 0.00065 0.00060 0.00061 0.00063 0.00059 -0.00009 -0.00003 -0.00012 -0.00006 0.00001 0.00009 0.00003 0.00011 0.00001 -0.00004 -0.00002 -0.00007 -0.00003 -0.00001 0.00000 0.00002 0.00013 0.00000 0.00007 -0.00005 0.00005 0.00001 -0.00004 -0.00007 0.00002 -0.00001 0.00007 0.00004 0.00002 0.00004 0.00000 0.00003 -0.00005 -0.00002 0.00008 0.00010 -0.00004 -0.00006 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00002 -0.00004 -0.00005 -0.00006 2.73678 2.66076 2.81198 1.87363 2.76655 2.57379 1.93101 2.69811 2.51764 2.92163 2.10244 2.08673 2.64253 2.76211 2.78803 2.89173 2.09884 2.69382 2.69466 2.68795 2.68799 2.08367 2.08476 2.08713 2.66324 2.06813 2.66398 2.06821 2.66554 2.06903 2.66554 2.06811 2.67505 2.07091 2.67342 2.07093 2.67451 2.07103 2.67359 2.07114 2.07025 2.07077 1.81984 1.90797 2.13165 2.04807 2.09902 1.83407 1.91410 1.93299 1.89676 1.91211 1.93752 1.87009 1.85791 2.00505 2.41769 1.92115 2.07032 2.29075 1.90099 1.84935 1.91597 1.98726 1.88863 1.92089 2.04296 1.99106 2.24901 2.12223 2.09350 2.06688 2.13568 2.07584 2.07065 1.92078 1.93052 1.92807 1.89266 1.89914 1.89186 2.10440 2.08977 2.08880 2.10646 2.07852 2.09820 2.10422 2.09125 2.08744 2.10584 2.06642 2.11089 2.10439 2.08412 2.09458 2.10219 2.08660 2.09439 2.10132 2.08694 2.09486 2.09987 2.08929 2.09402 2.08183 2.10030 2.10102 2.08408 2.09892 2.10013 -0.02664 3.05287 3.13141 0.00695 1.25316 -2.88546 -0.81181 2.63231 -1.53841 0.51141 -0.61031 1.50217 -2.73120 3.13309 -0.02858 0.09541 -3.06627 -0.03278 3.06689 0.01524 -3.10676 0.90361 -1.15585 2.98569 -1.22143 3.00230 0.86066 2.99984 0.94038 -1.20126 0.03724 -3.05539 -3.01928 0.17127 -2.64796 0.45673 0.40368 -2.77481 -2.61845 0.47404 0.47076 -2.71994 1.00711 -1.08388 3.10460 3.09603 1.00504 -1.08967 -1.06330 3.12890 1.03419 3.12763 0.00847 0.02240 -3.09676 -3.12274 0.01812 -0.01688 3.12397 3.11813 0.00202 0.02550 -3.09061 -3.12344 0.00964 -0.02910 3.10398 -0.01110 -3.13783 3.10807 -0.01865 -0.00002 -3.13901 -3.14087 0.00333 -0.00469 -3.13429 3.11147 -0.01813 0.01189 -3.13413 -3.12097 0.01619 -0.00616 -3.13885 3.12047 -0.01221 0.01170 -3.13881 -3.13251 0.00017 -0.01297 3.14016 3.11658 -0.01347 0.00939 3.13943 -3.12777 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.007349 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.184094e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 9 8 38 5 9 26 7 9 8 23 24 7 10 11 12 25 13 14 15 16 27 28 29 17 30 18 31 19 32 20 33 21 34 21 35 22 36 22 37 39 40 1.4481 1.408 1.488 0.9915 1.464 1.362 1.0218 1.4277 1.3324 1.5461 1.1126 1.1042 1.3984 1.4616 1.4753 1.5302 1.1107 1.4255 1.426 1.4224 1.4224 1.1026 1.1032 1.1045 1.4093 1.0944 1.4097 1.0944 1.4105 1.0949 1.4105 1.0944 1.4156 1.0959 1.4147 1.0959 1.4153 1.0959 1.4148 1.096 1.0955 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 5 5 9 7 3 3 3 8 8 23 1 1 7 4 4 6 2 2 2 5 5 12 1 1 3 6 6 13 7 7 15 8 8 8 27 27 28 10 10 17 10 10 18 11 11 19 11 11 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 38 9 26 26 9 8 23 24 23 24 24 7 10 10 6 11 11 5 12 25 12 25 25 3 4 4 13 14 14 15 16 16 27 28 29 28 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 21 35 35 22 36 36 22 37 37 18 39 39 20 40 40 104.2755 109.3168 122.1398 117.3586 120.2516 105.084 109.6793 110.7543 108.6708 109.5462 111.0163 107.1472 106.4507 114.8864 138.5196 110.073 118.6216 131.2504 108.9132 105.9621 109.7787 113.8611 108.2096 110.0625 117.053 114.0742 128.8641 121.6009 119.9456 118.4208 122.3623 118.94 118.6394 110.0504 110.608 110.4711 108.4445 108.8143 108.3944 120.574 119.7336 119.6801 120.6914 119.0878 120.2207 120.5627 119.8163 119.6049 120.6554 118.3944 120.9484 120.5745 119.4079 120.012 120.4488 119.5508 120.0003 120.3968 119.5723 120.0272 120.3139 119.7081 119.9775 119.2776 120.3393 120.3812 119.4093 120.2602 120.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 38 38 38 9 9 9 26 26 26 5 5 26 26 9 9 7 7 3 3 3 23 23 23 24 24 24 1 1 10 10 1 1 7 7 4 4 6 6 2 2 2 5 5 5 25 25 25 6 6 14 14 6 6 13 13 7 7 16 16 7 7 15 15 10 10 30 30 10 10 31 31 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 9 9 8 8 8 5 5 5 5 5 5 9 9 9 9 7 7 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 7 10 3 4 5 12 25 8 23 24 8 23 24 1 4 1 4 6 11 1 3 2 12 25 2 12 25 2 12 25 4 11 4 11 13 14 13 14 15 16 15 16 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 22 36 22 36 22 37 22 37 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 -1.5304 174.9358 179.4198 0.4002 71.8284 -165.3 -46.4821 150.6728 -88.2958 29.1465 -35.0622 85.9692 -156.5885 179.5178 -1.6318 5.4149 -175.7347 -1.8809 175.7228 0.8739 -178.0048 51.7869 -66.2098 171.0798 -69.9709 172.0324 49.322 171.8942 53.8975 -68.8129 2.1379 -175.064 -173.0197 9.7785 -151.7193 26.1647 23.1604 -158.9556 -150.0152 27.1694 26.9906 -155.8248 57.6728 -62.1331 177.8515 177.3532 57.5473 -62.4681 -60.9574 179.2366 59.2213 179.2052 0.4872 1.29 -177.428 -178.9199 1.033 -0.9691 178.9838 178.6548 0.1182 1.4621 -177.0746 -178.9582 0.5533 -1.6677 177.8438 -0.6433 -179.7845 178.0754 -1.0658 -0.0042 -179.8526 -179.9565 0.1951 -0.2696 -179.581 178.2701 -1.0412 0.6802 -179.5747 -178.8187 0.9263 -0.3506 -179.8414 178.7854 -0.7054 0.6727 -179.8367 -179.4795 0.0111 -0.7435 179.917 178.5648 -0.7748 0.5391 179.8782 -179.2052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:12,22,21,19,20,17,18,15,16,13,14,5,8,11,10,7,6,9,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40OONN2CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s2s5;s1s3s4;s6;s7;s8;s10;s10;s11;s11;s13;s14;s15;s16;s17s18;s19s20;s5;s5;s8;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931558 0.000000 2.297369 2.883862 0.000000 2.261575 5.030731 2.406044 0.000000 3.673116 2.404203 1.456578 2.983451 0.000000 1.362082 6.132839 3.406425 2.248200 4.609590 0.000000 2.211424 6.172381 3.438791 1.371258 4.285372 1.372765 0.000000 4.755728 1.427332 2.478301 4.479384 1.530522 5.877124 5.734152 0.000000 1.350109 4.187150 1.378811 1.297691 2.495220 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9.000408 8.981065 8.775990 10.258012 6.727493 9.713282 8.015997 9.458678 5.014165 2.501077 5.699987 8.613487 4.347145 0.000000 6.656037 10.880368 8.148079 5.871088 8.776299 5.292064 4.707755 10.041008 6.841938 5.309964 3.449272 9.927403 4.687443 6.425646 2.171764 3.917599 5.344075 6.919109 1.095942 3.438727 6.446010 2.180933 9.181598 8.134807 10.679428 8.858448 10.969616 9.424501 9.500507 4.058241 7.108476 2.492361 5.011556 5.287435 7.890470 0.000000 6.878425 9.651520 7.241672 4.937658 7.198114 5.968884 4.668551 8.583245 6.257321 6.823361 3.451069 8.935724 6.577225 8.203726 3.919800 2.173268 7.757876 9.175139 3.438595 1.095999 8.987590 2.180018 7.205061 6.391744 8.820235 8.198161 10.001623 8.898966 8.392324 5.642529 8.620605 5.014172 2.516583 7.851919 10.214745 4.347370 0.000000 5.337172 0.991490 3.215678 5.468859 2.744121 6.651002 6.687955 2.042878 4.547875 7.751032 7.956593 3.272061 8.948041 7.853228 9.179207 8.144504 10.057086 9.098311 10.379435 9.478845 10.135837 10.522767 2.664307 3.765566 2.329218 2.846706 3.469939 3.628185 4.152584 9.123674 7.111983 9.296904 7.368937 10.982652 9.380598 11.312884 9.808606 0.000000 6.145170 10.730389 8.484465 7.715326 9.873457 5.411388 6.536037 10.845768 7.463874 3.950016 6.921641 10.839873 3.445906 3.444791 6.377185 8.204544 2.184187 2.183871 7.239771 8.888433 1.095523 8.462578 10.246053 10.033308 11.868528 8.402151 11.654836 9.900715 11.134841 4.344512 4.349568 5.508960 8.792347 2.517109 2.516739 7.139736 9.910483 11.111225 0.000000 7.674488 11.248088 8.627152 6.202569 8.887003 6.451893 5.420367 10.231588 7.438176 6.877270 3.945737 10.322522 6.318334 8.187892 3.445006 3.444360 7.201355 8.885335 2.183318 2.183608 8.452860 1.095804 9.092760 8.097772 10.639682 9.501499 11.389358 10.073855 9.764250 5.414577 8.787083 4.344077 4.356488 7.089416 9.920300 2.515947 2.515753 11.545764 9.220552 0.000000 0.3241910 0.1702945 0.1170914 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11981 LenP2D= 37511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.999876864909 -955.089011989181 -0.089135124272 -955.329402373322 -0.240390384141 -955.340920453316 -0.011518079994 -955.367418047046 -0.026497593730 -955.370931926334 -0.003513879288 -955.371183240795 -0.000251314461 -955.371202086585 -0.000018845790 -955.371171211476 0.000030875109 -955.371171439856 -0.000000228380 -955.371171780385 -0.000000340529 -955.371171872104 -0.000000091719 -955.371171890750 -0.000000018646 -955.371171891463 -0.000000000713 -955.371171891581 -0.000000000118 -955.371171891577 0.000000000004 -955.371171892 16 9.523700055821e+02 -5.570546175839e+03 1.990699114939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60704340e-01 -2.96804569e-01 3.65055592e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023097321 0.031999540 0.001476364 -0.010589376 0.028068765 -0.012532057 0.002007864 0.002294870 0.003139816 -0.011375931 -0.036363039 0.000829255 0.006197298 -0.005344733 0.004562722 0.045820291 0.004362628 -0.000836526 0.020361580 0.014647545 -0.002518131 0.008418632 -0.001276988 0.015869934 -0.094266409 0.005263698 -0.001080721 0.000810900 -0.009515563 0.000087221 0.010795146 -0.012330820 0.001617093 -0.006647100 0.001826644 -0.000057750 0.014859065 -0.002054002 -0.007706140 -0.006565606 0.013048069 0.006833319 -0.000020574 -0.000669628 0.010725070 0.000816901 -0.002470948 -0.010471136 0.006283945 -0.002591431 -0.002482632 -0.003587410 0.006956185 0.003306917 0.004219976 -0.002960475 0.009237229 0.004084103 -0.003444912 -0.009408907 0.011607305 0.011119307 0.000264021 0.010646240 -0.008228392 0.000579105 0.000774054 -0.009241236 -0.005783564 0.002353448 -0.006580062 0.004285683 -0.001478137 -0.012132583 0.005630018 0.001712747 0.003497518 -0.002725206 -0.005533975 0.000220845 -0.000191332 0.005034914 0.004010692 -0.000181923 0.002031357 -0.002894433 0.004855406 -0.003152282 -0.008449594 -0.000948172 -0.005712042 -0.002354545 0.000922996 -0.004136781 0.003209255 0.002956853 -0.004341885 0.002810685 -0.003584517 0.005534788 -0.001650866 -0.002890063 -0.001459097 0.005752630 0.002761028 0.002588176 -0.001775081 0.005860366 0.002743956 -0.002181206 -0.005799396 0.001947955 -0.005374725 -0.016744998 0.004876283 0.004953387 -0.000029335 0.005436998 -0.004156998 0.000172088 0.094266409 0.012724080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.407934349608 -955.407979684727 -0.000045335119 -955.407977812588 0.000001872138 -955.408037431665 -0.000059619077 -955.408037821222 -0.000000389557 -955.408037849381 -0.000000028159 -955.408037951517 -0.000000102135 -955.408037956143 -0.000000004627 -955.408037956943 -0.000000000799 -955.408037956982 -0.000000000040 -955.408037956964 0.000000000019 -955.408037957 11 9.506644667033e+02 -5.510142056414e+03 1.961669799544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 4160749568 MDV= 3619440891 LenX= 3619440891 LenY= 3619374914 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823271 -18.777315 -14.031478 -13.986889 -10.015846 -9.971049 -9.955763 -9.945952 -9.936334 -9.922953 -9.914934 -9.903916 -9.903740 -9.902899 -9.902800 -9.901820 -9.901529 -9.901229 -9.900405 -9.899959 -9.896290 -9.891984 -1.025768 -0.943205 -0.873989 -0.835813 -0.778011 -0.769821 -0.725311 -0.704899 -0.683445 -0.672254 -0.667887 -0.653884 -0.628705 -0.581487 -0.562253 -0.547615 -0.546122 -0.538131 -0.524739 -0.513769 -0.483227 -0.478525 -0.466789 -0.445736 -0.436195 -0.423656 -0.413040 -0.409655 -0.405098 -0.395320 -0.390289 -0.388554 -0.381281 -0.370270 -0.368520 -0.365202 -0.347384 -0.344042 -0.342856 -0.328717 -0.325631 -0.324631 -0.308819 -0.302188 -0.297037 -0.294136 -0.293190 -0.280206 -0.272104 -0.242668 -0.232931 -0.226201 -0.224411 -0.218693 -0.212717 -0.164687 -0.069395 -0.036293 -0.029010 -0.024312 0.002988 0.020988 0.044084 0.057170 0.080122 0.086004 0.099111 0.101384 0.106296 0.109044 0.117525 0.120818 0.122506 0.128542 0.136570 0.139199 0.143343 0.145612 0.148768 0.151339 0.153293 0.163593 0.168011 0.172028 0.175613 0.188806 0.191401 0.199232 0.203147 0.210469 0.213275 0.220000 0.223057 0.227699 0.235257 0.247405 0.261664 0.268920 0.272622 0.276319 0.279847 0.280598 0.287468 0.294648 0.297328 0.301133 0.307511 0.309326 0.319970 0.330514 0.334366 0.339839 0.340768 0.343818 0.357215 0.363023 0.363226 0.370482 0.374063 0.379491 0.384186 0.387320 0.389053 0.395367 0.399036 0.404891 0.405993 0.409513 0.417040 0.424886 0.427333 0.429184 0.434850 0.442247 0.450515 0.453755 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 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0.25693 0.51644 0.25962 0.48902 0.16636 0.51603 0.25572 0.51620 0.25698 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.295822 -0.459406 -0.336642 -0.169701 -0.377005 0.149989 0.001497 -0.084815 0.168478 0.315773 0.337805 -0.671105 -0.397854 -0.383341 -0.400180 -0.386651 -0.234977 -0.234534 -0.239363 -0.239320 -0.252150 -0.248506 0.221160 0.250443 0.203569 0.339560 0.236566 0.235157 0.208616 0.262523 0.252820 0.260395 0.263885 0.227614 0.225151 0.226744 0.223935 0.344622 0.228252 0.226815 0.00000 -9.14346823e-01 -2.28986342e-01 -4.31781092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3240 -0.5820 -1.0975 2.6352 -102.4665 -122.1575 -127.5600 6.9738 10.2027 3.5829 14.9282 -4.7628 -10.1653 6.9738 10.2027 3.5829 -12.0078 -11.8085 -14.0329 41.6872 -53.8051 -48.0361 -25.9582 -6.8052 2.2850 -0.5669 -6948.7100 -3708.8507 -462.9255 215.6602 194.3749 -122.2526 84.8448 -106.4564 -66.1990 -1800.3842 -1181.8450 -789.8755 -84.0286 -29.1589 -70.5127 0 -955.408038 5.68E-9 2.333E-5 11.0987304,-3.541056,-7.5576744,5.1848547,7.5854464,2.6637828 C01 [X(C18H18N2O2)] -0.9143468 -0.2289863 -0.4317811 @ -0.000093594 0.000041897 -0.000009249 -0.000020055 0.000011699 -0.000009245 0.000038682 0.000020283 -0.000017036 -0.000064263 0.000068718 -0.000007897 -0.000012477 -0.000025256 -0.000013227 0.000086742 -0.000095315 0.000023673 -0.000001428 0.000018084 -0.000014101 0.000011080 -0.000017491 0.000002890 0.000063648 -0.000076642 0.000006758 -0.000004844 0.000074848 0.000004031 0.000018777 0.000002286 0.000013744 0.000010418 0.000000573 -0.000009304 -0.000010821 -0.000013981 0.000006808 -0.000004653 -0.000050772 -0.000027055 -0.000016509 -0.000003228 -0.000011175 -0.000010872 0.000015186 0.000005862 0.000008138 -0.000007618 -0.000016882 0.000009818 0.000019833 0.000003318 0.000004140 0.000006129 0.000008713 0.000009009 -0.000006876 0.000005726 -0.000014359 -0.000001166 0.000004277 -0.000004055 -0.000004214 -0.000003515 0.000010116 0.000000708 0.000005122 -0.000006555 0.000001757 0.000008891 0.000000570 0.000005509 0.000006864 -0.000021631 -0.000007031 0.000010295 -0.000002919 0.000002108 0.000004723 -0.000006804 0.000002111 0.000002528 -0.000002709 -0.000000195 -0.000000785 0.000004582 0.000004131 0.000001133 0.000001855 0.000008644 0.000002129 0.000007042 0.000001121 0.000004980 0.000003835 -0.000006969 0.000002521 -0.000000757 0.000004166 0.000002600 0.000000832 -0.000000509 -0.000005195 -0.000000435 0.000002272 0.000001246 -0.000000280 0.000001305 0.000002672 0.000009063 -0.000001413 0.000001024 -0.000000028 0.000003120 -0.000004817 0.000001702 0.000002189 0.000006956 276.2047999999998 AuxInfo=1/0/N:12,22,21,19,20,17,18,15,16,13,14,5,8,11,10,7,6,9,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40OONN2CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s2s5;s1s3s4;s6;s7;s8;s10;s10;s11;s11;s13;s14;s15;s16;s17s18;s19s20;s5;s5;s8;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000089345 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:12,22,21,19,20,17,18,15,16,13,14,5,8,11,10,7,6,9,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40OONN2CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s2s5;s1s3s4;s6;s7;s8;s10;s10;s11;s11;s13;s14;s15;s16;s17s18;s19s20;s5;s5;s8;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28960.inp" -scrdir="/scratch/" chk=000089345-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 000089345 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000119 0.000037 0.036249 0.010306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.639488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.3997430255 256 600 256 78 78 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 40 40 40 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 0 276.2047999999998 AuxInfo=1/0/N:12,22,21,19,20,17,18,15,16,13,14,5,8,11,10,7,6,9,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40OONN2CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s2s5;s1s3s4;s6;s7;s8;s10;s10;s11;s11;s13;s14;s15;s16;s17s18;s19s20;s5;s5;s8;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.912586 0.000000 2.362616 2.799714 0.000000 2.299594 5.137668 2.430550 0.000000 3.735336 2.468994 1.463951 2.983864 0.000000 1.448103 6.251514 3.539957 2.316151 4.723143 0.000000 2.280246 6.328444 3.534592 1.427745 4.353396 1.398418 0.000000 4.765283 1.488026 2.461270 4.382237 1.546061 5.916651 5.698041 0.000000 1.408006 4.158918 1.362009 1.332356 2.473801 2.254999 2.191735 3.703557 0.000000 2.452496 7.351725 4.786751 3.770141 6.077245 1.461621 2.674790 7.189107 3.610290 0.000000 3.736879 7.618001 4.865543 2.496625 5.452147 2.617802 1.475344 6.827775 3.579279 3.473573 0.000000 4.977024 2.410014 3.060638 4.739460 2.577970 6.069294 5.911182 1.530223 4.082340 7.277400 6.994147 0.000000 3.734950 8.619948 5.979326 4.597657 7.175965 2.520309 3.296563 8.404367 4.726666 1.425506 3.563529 8.565806 0.000000 2.843052 7.387225 5.143426 4.725169 6.556712 2.500133 3.859626 7.439762 4.215105 1.426003 4.798169 7.396362 2.449596 0.000000 4.532743 8.766573 6.006384 3.762040 6.708888 3.205546 2.538993 8.003001 4.683797 3.544718 1.422415 7.991774 3.304605 4.794011 0.000000 4.714879 7.911832 5.309723 2.907406 5.547497 3.816338 2.496181 6.978527 4.195953 4.786934 1.422430 7.297114 4.789215 6.134619 2.446646 0.000000 4.872030 9.723774 7.191668 5.980964 8.459325 3.807987 4.692936 9.623416 6.002441 2.462118 4.894661 9.737875 1.409325 2.821488 4.405660 6.104042 0.000000 4.229663 8.652405 6.515201 6.080122 7.942236 3.796054 5.104542 8.796147 5.610019 2.464314 5.854521 8.731174 2.824375 1.409700 5.610091 7.206571 2.442133 0.000000 5.922398 9.989632 7.258151 4.913118 7.814890 4.601520 3.825664 9.124936 5.966459 4.861101 2.460346 9.107103 4.372800 6.098690 1.410542 2.821792 5.277963 6.776565 0.000000 6.063199 9.250868 6.694918 4.296153 6.846623 5.045745 3.798181 8.244078 5.593100 5.827729 2.461485 8.507155 5.577615 7.198842 2.823825 1.410532 6.757581 8.145422 2.443608 0.000000 5.081937 9.749592 7.432419 6.620567 8.806598 4.315876 5.452650 9.808325 6.382969 2.854495 5.903278 9.821869 2.453481 2.451534 5.455188 7.202897 1.415568 1.414722 6.428142 7.962301 0.000000 6.580012 10.215736 7.563151 5.137167 7.884407 5.371226 4.324608 9.242126 6.355451 5.865065 2.849937 9.348846 5.408604 7.190533 2.452117 2.450680 6.403771 7.964630 1.415285 1.414810 7.627837 0.000000 4.235145 2.798717 2.129627 3.381920 1.112575 5.159561 4.736542 2.186117 3.001968 6.490133 5.769554 3.521609 7.474570 7.057181 7.115581 5.689691 8.762073 8.409001 8.169317 6.965310 9.187484 8.113428 0.000000 3.980241 3.434375 2.097032 2.631449 1.104248 4.692940 4.039403 2.198684 2.603635 6.126671 4.917624 2.807161 7.140133 6.760124 6.167784 4.871971 8.483145 8.167383 7.162108 6.085454 8.945804 7.137220 1.783709 0.000000 5.746372 2.136903 3.402997 5.065600 2.167286 6.822094 6.451823 1.110679 4.578934 8.147361 7.462317 2.177443 9.304822 8.481739 8.693068 7.422284 10.564348 9.849207 9.725500 8.611868 10.819739 9.699672 2.429462 2.574846 0.000000 2.546362 2.387981 1.021837 3.322826 2.135938 3.930962 4.238535 2.608273 2.074016 4.971003 5.651689 3.161665 6.244261 5.061138 6.707196 6.214323 7.336112 6.361942 8.018867 7.612813 7.398096 8.423031 2.681776 2.981800 3.636275 0.000000 5.921473 2.627816 4.022824 5.834213 3.523838 7.074533 6.989273 2.171246 5.117225 8.221190 8.086133 1.102623 9.546101 8.220356 9.055527 8.394662 10.672117 9.509434 10.171935 9.591453 10.666398 10.425960 4.342141 3.832806 2.520486 3.938552 0.000000 4.258300 2.674015 2.739460 4.428244 2.823146 5.380661 5.421159 2.178768 3.613805 6.476173 6.588849 1.103212 7.816433 6.467469 7.476329 7.098610 8.917841 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2.184202 8.044017 2.749090 4.027244 1.094879 3.441595 3.706706 4.734436 2.171239 3.918276 4.607096 3.440248 7.469286 6.531717 8.962236 6.655845 9.068066 7.396574 7.815634 2.503020 4.634274 0.000000 4.622644 7.222058 4.772594 2.556706 4.806766 4.021195 2.677008 6.268587 3.840757 5.178625 2.168311 6.757229 5.354166 6.475120 3.431617 1.094401 6.720672 7.642059 3.915898 2.185188 7.757637 3.447802 4.814151 4.139634 6.616502 5.719289 7.845071 6.687318 6.399809 4.638074 6.701953 4.337469 0.000000 5.836040 10.688996 8.108028 6.724829 9.319015 4.686664 5.389232 10.548604 6.880954 3.450135 5.346559 10.707282 2.168845 3.917287 4.724830 6.430711 1.095883 3.437557 5.342623 6.893801 2.180976 6.414221 9.560453 9.293468 11.453521 8.305232 11.667142 9.921050 10.833825 2.489399 5.011689 4.135083 7.116049 0.000000 4.864776 8.902678 7.018601 6.881429 8.471985 4.669417 6.017861 9.174620 6.264972 3.452908 6.850373 9.030144 3.920250 2.170738 6.614461 8.213281 3.437688 1.095897 7.787051 9.181864 2.180099 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3.765566 2.329217 2.846706 3.469939 3.628185 4.152584 9.123674 7.111982 9.296904 7.368937 10.982652 9.380599 11.312884 9.808607 0.000000 6.145170 10.730389 8.484465 7.715326 9.873457 5.411388 6.536036 10.845768 7.463874 3.950016 6.921641 10.839873 3.445906 3.444791 6.377185 8.204544 2.184186 2.183872 7.239772 8.888433 1.095523 8.462578 10.246053 10.033308 11.868528 8.402151 11.654836 9.900715 11.134841 4.344512 4.349568 5.508960 8.792347 2.517109 2.516739 7.139736 9.910484 11.111226 0.000000 7.674487 11.248089 8.627151 6.202569 8.887002 6.451893 5.420367 10.231588 7.438176 6.877270 3.945736 10.322522 6.318333 8.187892 3.445006 3.444360 7.201355 8.885335 2.183317 2.183607 8.452859 1.095804 9.092761 8.097772 10.639682 9.501498 11.389357 10.073854 9.764250 5.414576 8.787082 4.344077 4.356488 7.089416 9.920299 2.515946 2.515754 11.545764 9.220552 0.000000 C18H18N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:12,22,21,19,20,17,18,15,16,13,14,5,8,11,10,7,6,9,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40OONN2CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s2s5;s1s3s4;s6;s7;s8;s10;s10;s11;s11;s13;s14;s15;s16;s17s18;s19s20;s5;s5;s8;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241910 0.1702945 0.1170914 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= 14196 NPrTT= 72906 LenC2= 11981 LenP2D= 37511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.061068924256 -955.121771570720 -0.060702646464 -955.350827800756 -0.229056230036 -955.332023100020 0.018804700736 -955.399331313298 -0.067308213278 -955.407489135700 -0.008157822403 -955.408006056866 -0.000516921165 -955.408063283637 -0.000057226771 -955.408071682025 -0.000008398388 -955.408022955363 0.000048726662 -955.408023166854 -0.000000211491 -955.408023268233 -0.000000101379 -955.408023477376 -0.000000209144 -955.408023497209 -0.000000019832 -955.408023498666 -0.000000001457 -955.408023498774 -0.000000000109 -955.408023498784 -0.000000000010 -955.408023498767 0.000000000017 -955.408023499 18 9.506645140157e+02 -5.510142134090e+03 1.961669853550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796270. IVT= 219246 IEndB= 219246 NGot= 4160749568 MDV= 3619440467 LenX= 3619440467 LenY= 3619374490 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588898. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.12D+02 1.88D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.11D+02 3.80D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.04D+00 7.62D-02. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 5.62D-04 1.52D-03. 89 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.23D-07 2.18D-05. 11 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 9.25D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.50D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 582 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.807 13.871 292.430 -12.373 -16.547 124.221 509.359 31.674 584.585 -32.837 -55.124 210.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2624.900S 2017-06-17T12:07:56.000+02:00 -18.82327 -18.77732 -14.03146 -13.98690 -10.01584 -9.97105 -9.95577 -9.94595 -9.93634 -9.92296 -9.91493 -9.90392 -9.90374 -9.90290 -9.90280 -9.90182 -9.90152 -9.90122 -9.90040 -9.89996 -9.89628 -9.89199 -1.02577 -0.94321 -0.87398 -0.83581 -0.77801 -0.76982 -0.72531 -0.70490 -0.68345 -0.67225 -0.66789 -0.65388 -0.62870 -0.58149 -0.56225 -0.54762 -0.54612 -0.53813 -0.52474 -0.51377 -0.48322 -0.47852 -0.46679 -0.44573 -0.43619 -0.42366 -0.41304 -0.40966 -0.40510 -0.39532 -0.39029 -0.38855 -0.38128 -0.37027 -0.36852 -0.36520 -0.34738 -0.34404 -0.34286 -0.32872 -0.32563 -0.32463 -0.30882 -0.30219 -0.29704 -0.29414 -0.29319 -0.28020 -0.27210 -0.24267 -0.23293 -0.22620 -0.22441 -0.21869 -0.21271 -0.16469 -0.06940 -0.03629 -0.02901 -0.02431 0.00299 0.02099 0.04408 0.05717 0.08013 0.08600 0.09911 0.10139 0.10630 0.10905 0.11752 0.12082 0.12251 0.12854 0.13657 0.13920 0.14334 0.14561 0.14876 0.15134 0.15329 0.16359 0.16801 0.17203 0.17561 0.18880 0.19141 0.19923 0.20315 0.21046 0.21327 0.21999 0.22305 0.22770 0.23526 0.24744 0.26166 0.26893 0.27262 0.27633 0.27985 0.28060 0.28747 0.29465 0.29736 0.30113 0.30752 0.30932 0.31997 0.33051 0.33437 0.33981 0.34078 0.34383 0.35721 0.36302 0.36323 0.37049 0.37406 0.37949 0.38418 0.38732 0.38906 0.39539 0.39904 0.40489 0.40600 0.40952 0.41706 0.42488 0.42734 0.42918 0.43485 0.44225 0.45052 0.45375 0.46281 0.47345 0.48459 0.48949 0.49953 0.50859 0.51403 0.52928 0.53525 0.54510 0.57350 0.57428 0.58962 0.60891 0.61290 0.61942 0.63159 0.63503 0.64870 0.65175 0.67013 0.68401 0.69486 0.69956 0.71284 0.72417 0.73869 0.74645 0.75107 0.76573 0.79586 0.82774 0.83176 0.84505 0.85143 0.87460 0.88773 0.90395 0.91368 0.92175 0.92374 0.92747 0.94435 0.95644 0.96991 0.98704 0.99135 0.99614 1.00832 1.03602 1.05116 1.07068 1.07812 1.08519 1.10607 1.11218 1.12855 1.13582 1.14408 1.16179 1.18796 1.19462 1.20841 1.24702 1.26196 1.29429 1.30236 1.31878 1.34237 1.35012 1.42915 1.48877 1.50216 1.50738 1.63174 1.76627 22.28659 22.42593 22.43763 22.46636 22.49588 22.55413 22.56535 22.58364 22.59709 22.60932 22.62243 22.65641 22.68650 22.69317 22.70240 22.76509 22.78352 22.78782 31.49993 31.55851 41.46508 41.52884 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.295816 -0.459415 -0.336688 -0.169717 -0.377196 0.149999 0.001390 -0.084706 0.168645 0.315772 0.337895 -0.671135 -0.397803 -0.383359 -0.400151 -0.386722 -0.234972 -0.234499 -0.239368 -0.239328 -0.252153 -0.248510 0.221190 0.250456 0.203555 0.339532 0.236570 0.235154 0.208616 0.262504 0.252816 0.260408 0.263883 0.227618 0.225138 0.226757 0.223940 0.344632 0.228254 0.226814 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 O O N N C C C C C C C C C C C C C C C C C C -0.295816 -0.114783 0.002844 -0.169717 0.094450 0.149999 0.001390 0.118849 0.168645 0.315772 0.337895 0.009206 -0.135299 -0.130543 -0.139743 -0.122839 -0.007354 -0.009361 -0.012611 -0.015388 -0.023899 -0.021696 0.00000 9.45897197e-01 1.87199363e-01 -3.80844056e-01 2.92806565e+02 1.38706663e+01 2.92430212e+02 -1.23728283e+01 -1.65471419e+01 1.24220812e+02 -5.5458 0.0002 0.0004 0.0005 0.6791 3.7482 23.9895 33.7342 41.2271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7290 33.7159 41.2258 47.1999 53.5337 75.2442 79.9573 118.4205 134.8783 164.2573 183.7323 191.9911 239.9336 251.9186 262.7826 283.9885 325.6602 357.4213 359.2389 370.8109 401.3389 401.9418 408.9322 450.1330 492.8042 521.8197 557.5834 577.9773 614.2303 614.6095 624.9550 664.1447 668.4468 684.2186 693.5105 697.7958 704.4477 767.0655 775.2387 783.7208 802.0303 848.7064 860.3333 893.1249 910.2860 921.3988 929.4734 933.3361 955.1252 977.2691 985.1252 986.3090 988.7123 991.2689 994.0082 998.0511 1015.3510 1027.3498 1033.9499 1066.1952 1077.1231 1081.8008 1099.7146 1126.9793 1143.5574 1171.4415 1172.9979 1182.1606 1189.6399 1195.0154 1217.0456 1231.1022 1245.7736 1313.7417 1318.9441 1323.2925 1346.4185 1356.7853 1372.3270 1375.8118 1378.5853 1400.4139 1434.6286 1437.1789 1458.4921 1464.0674 1468.4995 1475.6962 1480.0404 1494.9967 1570.4667 1579.6590 1586.4521 1612.3934 1613.9085 1654.4434 2934.2738 2975.6171 3000.3686 3058.6713 3098.9014 3108.5761 3122.8449 3124.8940 3132.8863 3134.6681 3148.6090 3151.8090 3158.6407 3161.5698 3168.3287 3169.9301 3553.0753 3554.7907 4.3263 3.7215 3.6180 4.5177 4.6812 4.3921 4.3766 3.9531 6.6484 4.3284 4.8504 1.1814 5.4727 5.0380 5.3628 5.6036 1.3190 1.9978 3.3374 5.2914 2.8648 2.8471 2.9198 5.2719 3.7918 3.9411 2.1112 1.8024 5.9074 6.4272 3.6585 6.7794 6.5365 6.0750 4.7381 2.0537 1.8497 1.9155 2.0747 4.3042 3.0492 1.2493 1.2478 2.6066 2.9865 1.4694 2.7164 1.7624 2.9280 1.3847 1.4066 5.8508 6.2552 4.5615 1.4339 1.3219 2.0326 2.2261 2.0473 1.5118 1.7885 1.6931 2.0513 3.2918 2.8547 1.0574 1.0552 1.7221 1.1182 1.1300 1.6818 2.8875 1.2868 1.4909 1.4327 1.3678 1.6422 2.4558 1.3699 5.7590 7.1710 1.3911 2.3669 2.3181 1.2465 1.4584 2.0648 1.0527 1.0857 2.7419 6.7830 6.2790 7.1034 6.0729 6.0752 10.6178 1.0706 1.0854 1.0368 1.0910 1.0993 1.1005 1.0846 1.0847 1.0886 1.0888 1.0933 1.0933 1.0961 1.0951 1.0998 1.1002 1.0694 1.0734 0.0014 0.0025 0.0036 0.0059 0.0079 0.0147 0.0165 0.0327 0.0713 0.0688 0.0965 0.0257 0.1856 0.1884 0.2182 0.2663 0.0824 0.1504 0.2538 0.4287 0.2719 0.2710 0.2877 0.6294 0.5426 0.6323 0.3867 0.3547 1.3131 1.4304 0.8419 1.7618 1.7208 1.6757 1.3427 0.5892 0.5408 0.6640 0.7347 1.5576 1.1556 0.5302 0.5441 1.2250 1.4581 0.7350 1.3827 0.9045 1.5738 0.7792 0.8042 3.3534 3.6027 2.6408 0.8347 0.7758 1.2346 1.3843 1.2895 1.0126 1.2226 1.1675 1.4617 2.4633 2.1995 0.8549 0.8554 1.4179 0.9324 0.9508 1.4677 2.5785 1.1766 1.5161 1.4684 1.4112 1.7540 2.6635 1.5200 6.4227 8.0297 1.6074 2.8701 2.8210 1.5622 1.8418 2.6234 1.3506 1.4012 3.6107 9.8567 9.2313 10.5334 9.3023 9.3233 17.1233 5.4309 5.6623 5.4989 6.0135 6.2199 6.2658 6.2321 6.2407 6.2954 6.3037 6.3858 6.3992 6.4430 6.4494 6.5048 6.5138 7.9545 7.9915 0.1835 0.4585 1.7865 0.3680 3.3996 1.4851 0.1276 6.2153 2.0070 0.5694 0.5040 6.1422 1.0130 1.1427 6.4302 0.1814 92.9640 51.5238 22.0885 2.5070 12.2428 0.4608 0.4707 9.5130 3.7258 5.0596 49.7926 141.8724 1.5193 0.0947 20.7904 15.6467 2.2049 18.6358 7.6416 97.8959 11.0488 81.8225 22.0201 9.0862 14.9386 1.5606 0.2477 26.3918 14.6252 10.8152 19.7849 9.4515 9.3551 1.8203 1.3884 8.1563 4.8103 31.3379 5.5599 1.5543 11.6802 4.9561 4.6149 30.1183 21.0710 4.3720 55.5158 19.6515 8.0505 0.1747 0.0438 11.4485 2.6827 0.8563 82.5728 64.6311 21.6238 13.0781 1.0525 1.0416 23.1505 21.0929 28.1937 0.4381 3.2811 42.0597 15.7785 4.8416 3.9608 53.8626 3.2376 4.2649 36.1194 60.8252 11.4472 18.3500 12.3095 32.4943 51.4919 966.6601 65.1697 97.9327 12.7845 9.2885 23.0698 39.2709 1.6500 2.2787 11.0633 9.6685 44.8497 26.4718 14.4230 16.3319 22.9941 10.9989 85.2965 80.4637 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.10 0.02 0.00 0.20 0.00 -0.03 -0.16 0.01 -0.02 -0.10 0.01 -0.03 -0.12 0.01 -0.01 -0.06 0.01 -0.01 -0.06 -0.06 0.03 0.08 0.00 -0.02 -0.12 0.01 -0.01 -0.02 0.03 -0.01 -0.01 -0.24 0.12 0.08 -0.02 0.01 0.06 0.03 -0.02 -0.06 0.07 0.00 0.06 0.00 -0.01 -0.04 -0.02 0.02 0.09 0.02 -0.01 -0.03 0.08 0.01 0.11 0.01 -0.01 0.01 0.00 0.00 0.05 0.06 0.00 0.09 0.14 -0.11 -0.11 -0.06 0.00 -0.23 -0.03 0.02 0.12 0.00 -0.03 -0.10 -0.28 0.17 0.22 -0.26 0.12 0.03 -0.33 0.14 -0.01 -0.04 0.02 0.09 0.04 -0.03 -0.12 0.09 0.00 0.07 -0.03 -0.02 -0.09 -0.04 0.03 0.15 0.04 -0.02 -0.06 0.12 0.02 0.16 -0.01 -0.01 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