Gaussian 09 GINC-KIMIK2020 CBGUSER 000092637 EM64L-G09RevD.01 19-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 272.2160999999998 0 1 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s8;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;s20;s21;s22;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27416.inp" -scrdir="/scratch/" chk=000092637.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 000092637 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 14 14 12 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 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 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 2 2 0 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 4 29 18 37 38 19 39 40 5 6 7 8 10 9 11 12 13 14 23 15 24 16 25 17 26 20 27 21 28 18 30 19 31 18 32 19 33 22 34 22 35 36 1.464 0.972 1.4105 1.0114 1.0113 1.4104 1.0113 1.0113 1.5653 1.5666 1.4917 1.3593 1.3594 1.359 1.3588 1.3948 1.3949 1.3949 1.0835 1.3949 1.0822 1.3948 1.0842 1.3949 1.0836 1.395 1.087 1.3949 1.0841 1.3948 1.0872 1.395 1.0871 1.3949 1.0872 1.3948 1.0871 1.3949 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 18 18 37 19 19 39 1 1 1 5 5 6 4 4 8 4 4 9 4 4 12 5 5 14 6 6 15 5 5 16 6 6 17 7 7 20 7 7 21 8 8 18 9 9 19 10 10 18 11 11 19 2 2 14 3 3 15 12 12 22 13 13 22 20 20 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 37 38 38 39 40 40 5 6 7 6 7 7 8 10 10 9 11 11 12 13 13 14 23 23 15 24 24 16 25 25 17 26 26 20 27 27 21 28 28 18 30 30 19 31 31 18 32 32 19 33 33 14 16 16 15 17 17 22 34 34 22 35 35 21 36 36 109.8698 120.0303 120.0306 119.9383 120.0428 120.0279 119.9286 103.2092 105.681 107.0712 110.5168 113.9346 115.2765 117.3209 117.2831 125.396 117.2683 117.2404 125.4913 119.9973 120.0024 120.0003 117.3072 124.4397 118.2307 117.2588 124.579 118.1412 117.3012 124.0617 118.6227 117.2514 124.2725 118.4628 119.9927 121.2488 118.7584 120.0063 123.4284 116.565 119.9966 119.3214 120.681 119.9905 119.3222 120.6864 120.0021 119.3168 120.6804 120.0046 119.3196 120.6752 119.9893 120.0138 119.9968 119.9748 120.0218 120.0033 120.007 120.0056 119.9874 119.9963 120.055 119.9487 119.9973 120.0016 120.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 37 37 38 38 39 39 40 40 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 7 7 27 27 7 7 28 28 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 4 4 4 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 5 6 7 14 16 14 16 15 17 15 17 8 10 8 10 8 10 9 11 9 11 9 11 12 13 12 13 12 13 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 20 27 20 27 21 28 21 28 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 22 34 22 34 22 35 22 35 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 21 36 21 36 20 36 20 36 137.8876 -106.0202 17.3566 -0.188 179.882 -179.8766 0.1934 -0.1863 179.8738 -179.8811 0.179 -145.7308 34.2801 101.671 -78.318 -30.0035 150.0074 -151.9841 28.0197 -40.9779 139.0259 89.9978 -89.9984 53.4358 -126.5357 -60.0069 120.0215 170.6734 -9.2981 -179.9913 -1.7503 -0.0032 178.2378 179.999 1.4017 0.0109 -178.5864 -179.9852 -1.6845 0.0106 178.3114 -179.9976 1.3491 0.0066 -178.6467 -179.989 -0.0762 -0.0174 179.8954 179.9967 -0.2063 0.0251 179.8221 0.0057 179.6381 -178.3478 1.2846 -0.0142 179.65 -178.4276 1.2366 -0.0211 -179.7109 178.6551 -1.0348 -0.0202 -179.7258 178.714 -0.9917 -0.0003 179.987 -179.9153 0.072 -0.0151 179.9398 -179.8257 0.1292 -179.9464 -0.0164 0.4264 -179.6437 -179.9389 0.001 0.4015 -179.6586 179.9542 0.0243 -0.3602 179.7099 179.9565 0.0167 -0.3419 179.7183 0.0103 -179.9824 -179.9769 0.0303 -0.0026 179.9901 -179.9575 0.0352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12643 LenP2D= 40675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.24D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00328 0.00408 0.00917 0.01356 0.01553 0.01554 0.01555 0.01632 0.01710 0.01757 0.01969 0.01973 0.02055 0.02152 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02161 0.02165 0.02193 0.02196 0.02256 0.02259 0.02288 0.02380 0.02429 0.02434 0.02465 0.02581 0.05849 0.08416 0.09934 0.14992 0.15715 0.15938 0.15984 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16019 0.16031 0.16043 0.16185 0.18962 0.19345 0.21435 0.21993 0.22014 0.22030 0.22045 0.23004 0.23357 0.23454 0.24097 0.24682 0.24935 0.25001 0.26609 0.28270 0.29317 0.31105 0.33418 0.33614 0.35143 0.35147 0.35152 0.35159 0.35206 0.35263 0.35271 0.35407 0.35479 0.35589 0.35672 0.35740 0.35968 0.42229 0.42498 0.42591 0.42650 0.43456 0.43939 0.44009 0.44064 0.45680 0.45749 0.45755 0.45760 0.45901 0.46170 0.46412 0.46475 0.46488 0.46506 0.46698 0.48078 0.51392 0.52179 0.52564 0.53064 0.58344 RFO step: Lambda=-4.81361818D-07. 1 2 3 0.00231546 0.00000406 0.00000000 0.00000423 0.00000249 0.00000249 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 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 2.83504 1.87465 2.64272 1.91863 1.91855 2.64193 1.91869 1.91870 2.90811 2.92299 2.92192 2.67434 2.67977 2.68181 2.67405 2.68857 2.67544 2.66481 2.07152 2.65882 2.07083 2.65679 2.06784 2.66503 2.06879 2.66380 2.06999 2.67481 2.06835 2.68893 2.07371 2.69374 2.07377 2.69493 2.07401 2.68930 2.07392 2.67671 2.07135 2.66831 2.07138 2.07128 1.87571 2.10939 2.10770 2.06608 2.10848 2.10855 2.06528 1.82839 1.91314 1.86050 1.92070 1.96442 1.96980 2.13679 2.08432 2.06028 2.10633 2.12532 2.05148 2.05778 2.15400 2.07045 2.11793 2.09109 2.07408 2.12305 2.08589 2.07412 2.11638 2.07402 2.09264 2.12221 2.08584 2.07457 2.10900 2.07249 2.10170 2.10472 2.08823 2.09023 2.10270 2.09148 2.08900 2.10393 2.09068 2.08853 2.10513 2.09171 2.08634 2.10481 2.09046 2.08789 2.11204 2.10726 2.06388 2.10946 2.11289 2.06082 2.09677 2.09129 2.09512 2.10101 2.08732 2.09485 2.08442 2.09916 2.09961 2.81931 -1.40353 0.73366 0.00097 -3.13864 3.13552 -0.00409 0.02026 -3.11493 3.11618 -0.01901 -2.51561 0.69165 1.71238 -1.36354 -0.50111 2.70616 -2.88662 0.26627 -0.88464 2.26825 1.32583 -1.80446 0.96350 -2.13055 -1.03156 2.15757 3.06464 -0.02942 -3.08235 0.07376 -0.00557 -3.13265 3.09109 -0.06830 0.01231 3.13609 -3.11897 0.03976 0.01179 -3.11266 3.12198 -0.05642 -0.00866 3.09614 -3.10030 0.04116 -0.00391 3.13755 3.09828 -0.04011 0.00455 -3.13384 -0.00128 -3.13747 3.12594 -0.01025 -0.00485 -3.13657 3.11971 -0.01201 -0.01223 3.13063 -3.13583 0.00704 -0.00141 3.13199 -3.10644 0.02697 0.00062 -3.14075 -3.14083 0.00098 -0.00193 -3.14067 3.13646 -0.00228 -3.13803 0.00162 -0.00183 3.13782 -3.14080 -0.00543 -0.00907 3.12631 -3.13850 0.00503 0.00182 -3.13783 -3.13933 0.00850 0.01045 -3.12492 0.00207 -3.14153 -3.13974 -0.00016 -0.00143 -3.14101 3.13730 -0.00228 -0.00013 -0.00010 -0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00009 0.00000 0.00002 -0.00006 -0.00003 -0.00002 -0.00002 0.00000 -0.00011 -0.00010 -0.00001 -0.00011 -0.00001 -0.00009 0.00001 -0.00010 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00007 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00007 0.00007 0.00002 0.00005 0.00005 -0.00012 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00009 -0.00016 0.00008 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00006 0.00002 0.00004 -0.00003 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00006 -0.00005 0.00003 0.00003 -0.00004 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00001 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0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00010 -0.00007 -0.00008 0.00010 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00009 0.00000 -0.00009 -0.00758 -0.00736 -0.00759 -0.00085 -0.00069 0.00066 0.00082 -0.00198 -0.00178 0.00161 0.00181 -0.00207 -0.00168 -0.00226 -0.00187 -0.00194 -0.00155 -0.00232 -0.00200 -0.00197 -0.00165 -0.00223 -0.00191 0.00248 0.00278 0.00223 0.00252 0.00240 0.00269 0.00057 0.00077 0.00019 0.00038 -0.00059 -0.00072 -0.00022 -0.00035 0.00013 0.00008 -0.00017 -0.00022 -0.00011 0.00034 0.00019 0.00064 0.00061 0.00064 0.00032 0.00035 -0.00052 -0.00072 -0.00022 -0.00042 0.00008 0.00000 -0.00011 -0.00020 0.00000 -0.00002 0.00005 0.00003 -0.00003 0.00004 0.00011 0.00017 -0.00004 0.00008 -0.00045 -0.00033 -0.00018 -0.00029 -0.00020 -0.00031 -0.00003 -0.00033 0.00017 -0.00013 -0.00017 -0.00032 -0.00008 -0.00024 0.00035 0.00016 0.00037 0.00018 0.00014 0.00030 0.00008 0.00023 -0.00033 -0.00014 -0.00046 -0.00026 -0.00008 0.00020 0.00003 0.00032 0.00018 -0.00010 0.00048 0.00020 2.83454 1.87444 2.64261 1.91864 1.91855 2.64181 1.91867 1.91869 2.90798 2.92296 2.92217 2.67432 2.67976 2.68187 2.67404 2.68862 2.67530 2.66460 2.07152 2.65858 2.07085 2.65665 2.06786 2.66481 2.06875 2.66378 2.06995 2.67471 2.06835 2.68892 2.07370 2.69379 2.07375 2.69488 2.07398 2.68918 2.07392 2.67665 2.07131 2.66825 2.07134 2.07124 1.87629 2.10945 2.10778 2.06594 2.10854 2.10871 2.06520 1.82865 1.91315 1.86053 1.92077 1.96431 1.96959 2.13682 2.08429 2.06025 2.10673 2.12490 2.05151 2.05781 2.15381 2.07061 2.11789 2.09098 2.07422 2.12292 2.08584 2.07431 2.11642 2.07391 2.09272 2.12226 2.08505 2.07532 2.10886 2.07256 2.10176 2.10465 2.08808 2.09045 2.10280 2.09147 2.08890 2.10404 2.09065 2.08845 2.10513 2.09170 2.08635 2.10479 2.09045 2.08792 2.11201 2.10736 2.06382 2.10938 2.11300 2.06079 2.09674 2.09131 2.09513 2.10099 2.08736 2.09483 2.08450 2.09916 2.09952 2.81173 -1.41089 0.72607 0.00012 -3.13933 3.13618 -0.00327 0.01828 -3.11671 3.11779 -0.01720 -2.51768 0.68998 1.71012 -1.36541 -0.50305 2.70461 -2.88894 0.26427 -0.88661 2.26659 1.32360 -1.80638 0.96599 -2.12778 -1.02933 2.16009 3.06704 -0.02672 -3.08177 0.07453 -0.00538 -3.13226 3.09051 -0.06902 0.01209 3.13574 -3.11884 0.03984 0.01161 -3.11289 3.12187 -0.05608 -0.00846 3.09678 -3.09968 0.04180 -0.00358 3.13790 3.09776 -0.04083 0.00432 -3.13426 -0.00120 -3.13747 3.12583 -0.01045 -0.00485 -3.13659 3.11976 -0.01198 -0.01226 3.13067 -3.13572 0.00721 -0.00145 3.13208 -3.10689 0.02664 0.00045 -3.14104 -3.14103 0.00066 -0.00195 -3.14099 3.13663 -0.00241 -3.13820 0.00130 -0.00191 3.13758 -3.14046 -0.00527 -0.00870 3.12648 -3.13836 0.00532 0.00191 -3.13760 -3.13965 0.00836 0.00999 -3.12518 0.00199 -3.14133 -3.13970 0.00016 -0.00125 -3.14111 3.13778 -0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000033 0.007829 0.002316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.203805e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 4 29 18 37 38 19 39 40 5 6 7 8 10 9 11 12 13 14 23 15 24 16 25 17 26 20 27 21 28 18 30 19 31 18 32 19 33 22 34 22 35 36 1.5002 0.992 1.3985 1.0153 1.0153 1.398 1.0153 1.0153 1.5389 1.5468 1.5462 1.4152 1.4181 1.4192 1.415 1.4227 1.4158 1.4102 1.0962 1.407 1.0958 1.4059 1.0943 1.4103 1.0948 1.4096 1.0954 1.4154 1.0945 1.4229 1.0974 1.4255 1.0974 1.4261 1.0975 1.4231 1.0975 1.4165 1.0961 1.412 1.0961 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 18 18 37 19 19 39 1 1 1 5 5 6 4 4 8 4 4 9 4 4 12 5 5 14 6 6 15 5 5 16 6 6 17 7 7 20 7 7 21 8 8 18 9 9 19 10 10 18 11 11 19 2 2 14 3 3 15 12 12 22 13 13 22 20 20 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 37 38 38 39 40 40 5 6 7 6 7 7 8 10 10 9 11 11 12 13 13 14 23 23 15 24 24 16 25 25 17 26 26 20 27 27 21 28 28 18 30 30 19 31 31 18 32 32 19 33 33 14 16 16 15 17 17 22 34 34 22 35 35 21 36 36 107.4703 120.8591 120.7621 118.3776 120.8071 120.8109 118.3318 104.7592 109.6146 106.599 110.0479 112.5532 112.8609 122.4293 119.4225 118.0453 120.6838 121.7718 117.5413 117.9023 123.4152 118.628 121.3484 119.8103 118.8361 121.6418 119.5126 118.8385 121.2598 118.8326 119.8997 121.5937 119.5096 118.8639 120.8366 118.7447 120.4187 120.5914 119.647 119.7614 120.4757 119.8328 119.6908 120.5464 119.787 119.6642 120.6153 119.8463 119.5383 120.5966 119.7745 119.6273 121.0111 120.7371 118.2517 120.8631 121.06 118.076 120.136 119.8223 120.0417 120.3792 119.5946 120.026 119.4282 120.2731 120.2986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 37 37 38 38 39 39 40 40 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 7 7 27 27 7 7 28 28 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 4 4 4 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 5 6 7 14 16 14 16 15 17 15 17 8 10 8 10 8 10 9 11 9 11 9 11 12 13 12 13 12 13 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 20 27 20 27 21 28 21 28 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 22 34 22 34 22 35 22 35 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 21 36 21 36 20 36 20 161.5346 -80.4164 42.0357 0.0554 -179.8306 179.6518 -0.2342 1.1611 -178.4721 178.5441 -1.0891 -144.1341 39.6289 98.1121 -78.125 -28.7114 155.0516 -165.3911 15.2563 -50.6864 129.961 75.9645 -103.3881 55.2046 -122.0718 -59.1038 123.6199 175.591 -1.6854 -176.6055 4.226 -0.3191 -179.4876 177.1067 -3.9136 0.7052 179.6849 -178.704 2.2783 0.6753 -178.3425 178.876 -3.2324 -0.4961 177.3955 -177.6339 2.3584 -0.2239 179.7684 177.5182 -2.2982 0.2605 -179.556 -0.0733 -179.7637 179.1031 -0.5873 -0.2778 -179.7122 178.7464 -0.688 -0.7007 179.3721 -179.6697 0.4031 -0.0809 179.4499 -177.9857 1.5451 0.0356 -179.9518 -179.9566 0.056 -0.1103 -179.9469 179.706 -0.1307 -179.7957 0.093 -0.1049 179.7839 -179.9548 -0.3109 -0.5196 179.1242 -179.8228 0.2881 0.1045 -179.7845 -179.8701 0.4868 0.5985 -179.0447 0.1188 -179.9966 -179.8938 -0.0093 -0.082 -179.9665 179.7539 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s8;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;s20;s21;s22;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.192137 0.000000 6.248148 9.353981 0.000000 1.464005 5.691584 5.691558 0.000000 2.375008 4.126312 6.410027 1.565272 0.000000 2.416065 6.410874 4.124950 1.566608 2.573562 0.000000 2.377104 6.442792 6.470781 1.491689 2.563146 2.583610 0.000000 3.564238 3.705096 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3.438167 1.096128 2.178126 4.859838 5.017580 7.510193 5.940463 5.009400 2.500095 5.233112 7.245951 6.199079 9.253016 6.966621 4.347053 0.000000 6.036440 9.512056 9.486188 5.490231 6.248260 6.297394 3.946117 6.023201 6.683188 7.564978 7.057376 3.443120 3.447412 7.158884 7.697597 8.499920 8.031341 8.342282 8.337803 2.184735 2.181005 1.096076 5.153790 6.447439 7.984356 7.137167 4.352289 4.347359 5.634083 7.284545 8.197567 9.513623 8.750394 2.517758 2.513486 0.000000 7.075713 1.015298 9.959190 6.391574 4.867670 7.048496 7.012727 4.076201 6.798867 4.563042 8.232393 7.010387 7.966599 2.675065 7.779464 3.378059 9.068478 2.107869 8.886612 7.943724 8.801412 8.796252 4.777528 6.028589 5.515996 8.646875 6.510629 8.248335 7.990203 2.485479 7.856048 3.705621 10.021084 8.196999 9.631329 9.620130 0.000000 6.768209 1.015252 9.789710 6.375583 4.863087 6.968905 7.303763 4.562054 6.917073 4.067645 7.945440 7.369647 8.399882 3.376850 7.838053 2.670106 8.765210 2.106852 8.737780 8.491108 9.402380 9.449101 5.509230 6.376842 4.779584 8.237138 6.729635 8.625298 7.743397 3.710019 8.049840 2.475297 9.603547 8.769564 10.292117 10.365263 1.743958 0.000000 7.219526 9.555167 1.015325 6.397544 6.958718 4.872119 7.079394 7.455067 4.070852 7.321331 4.563845 8.497012 6.622659 8.232942 2.672600 8.114835 3.377383 8.556208 2.106987 9.364369 7.705999 9.019434 7.494154 4.770855 7.242041 5.509028 9.017907 5.584742 7.369866 8.805736 2.481562 8.610255 3.709762 10.439227 7.653680 9.882881 10.026372 9.956037 0.000000 6.888571 10.174108 1.015331 6.403300 7.192388 4.873454 7.169174 7.970875 4.562039 7.436933 4.076472 8.562211 6.797243 8.871836 3.377887 8.394571 2.675025 9.083585 2.107030 9.470654 7.913408 9.188434 8.090253 5.507979 7.110524 4.776260 9.033238 5.800957 6.905409 9.594577 3.709031 8.798910 2.484838 10.527952 7.914117 10.071829 10.773707 10.495468 1.743633 0.000000 0.2972816 0.2405404 0.1578722 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= 251 251 251 251 251 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 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= 12561 LenP2D= 40208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.73D-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= 249 249 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.904564334148 -918.035057608603 -0.130493274455 -918.264138861020 -0.229081252417 -918.279594032044 -0.015455171024 -918.294042265534 -0.014448233490 -918.296207077162 -0.002164811628 -918.296273833841 -0.000066756679 -918.296284964499 -0.000011130658 -918.296237234896 0.000047729603 -918.296237403899 -0.000000169003 -918.296237592393 -0.000000188494 -918.296237845895 -0.000000253502 -918.296237861604 -0.000000015709 -918.296237862489 -0.000000000885 -918.296237862698 -0.000000000209 -918.296237862727 -0.000000000029 -918.296237863 16 9.151267850690e+02 -5.558740113829e+03 2.015577427451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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. 2.00296766e-01 -2.05135250e-01 6.74651417e-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 8 7 7 6 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 -0.005952202 -0.009025413 -0.021667312 0.007307811 0.005048252 -0.002235347 -0.007833615 0.004665837 -0.002236265 -0.000992613 -0.032983622 -0.009164057 0.071157052 0.057791926 -0.014895731 -0.080925662 0.044811095 -0.017669112 0.010074308 -0.010697431 0.009987370 -0.028661473 -0.006501368 0.030067952 0.020007114 -0.022159676 0.031907126 -0.019044807 -0.036625875 -0.014743149 0.040528401 -0.004646902 -0.013050550 -0.011379492 0.006622209 -0.007689554 0.008666985 0.007114958 0.009799018 -0.003504836 0.009923086 0.016710664 -0.008188813 -0.005461208 0.017420522 0.004829619 -0.009488741 -0.015922451 0.007650405 0.006449852 -0.016657473 -0.030312010 -0.019041133 0.009797521 0.031349140 -0.018801921 0.008899060 -0.007533222 0.004631246 -0.004698249 0.004480467 0.006380629 0.005346511 0.000336676 0.013749006 0.005478043 0.004629376 0.007121274 -0.000027421 -0.008844585 0.001231507 -0.000028560 0.005197855 0.004976745 -0.003423174 -0.006106326 0.001769563 -0.003979307 -0.003209436 -0.005643239 -0.002347431 0.002427668 -0.009480318 -0.001794687 0.003994869 0.014264554 -0.005641929 -0.005298591 -0.000394551 0.005329166 0.002658122 -0.004365226 0.005480898 -0.003621275 -0.005714007 -0.002633164 0.006828792 -0.001242463 -0.002831692 -0.005116484 0.003854670 -0.002226201 0.004697311 0.002450281 0.004100077 -0.000534530 0.006660667 0.002166778 -0.002891006 -0.001082273 0.001984490 -0.002489402 -0.002698398 -0.000435949 0.002168384 -0.002182050 0.002033100 0.003450023 -0.001281543 -0.000509531 0.080925662 0.016696104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.330012287850 -918.330842777270 -0.000830489420 -918.330840035052 0.000002742218 -918.330846296177 -0.000006261126 -918.330788511810 0.000057784368 -918.330788580053 -0.000000068243 -918.330788974987 -0.000000394934 -918.330789419018 -0.000000444031 -918.330789470287 -0.000000051269 -918.330789471327 -0.000000001040 -918.330789471534 -0.000000000207 -918.330789471588 -0.000000000054 -918.330789472 12 9.135527945954e+02 -5.491944088171e+03 1.983067095935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747950 -14.001207 -13.997579 -9.959766 -9.941608 -9.937438 -9.906613 -9.901169 -9.899908 -9.899716 -9.896150 -9.895657 -9.890668 -9.890288 -9.890086 -9.889745 -9.889476 -9.887132 -9.886790 -9.885078 -9.884564 -9.882932 -0.916169 -0.832422 -0.828491 -0.771819 -0.754794 -0.745295 -0.696751 -0.667334 -0.661931 -0.660129 -0.655757 -0.645038 -0.592171 -0.547327 -0.544439 -0.541608 -0.530962 -0.526337 -0.500812 -0.470455 -0.466776 -0.464419 -0.460849 -0.453026 -0.434040 -0.414992 -0.408130 -0.388866 -0.381779 -0.378328 -0.376522 -0.369595 -0.364363 -0.362405 -0.359639 -0.353725 -0.332741 -0.327163 -0.322974 -0.321346 -0.306943 -0.304089 -0.291560 -0.285480 -0.284876 -0.271655 -0.255486 -0.250362 -0.226300 -0.220974 -0.211189 -0.206921 -0.203513 -0.165530 -0.155486 -0.038971 -0.033774 -0.022346 -0.017677 -0.007990 -0.000300 0.059784 0.063053 0.065960 0.092999 0.104012 0.108232 0.109418 0.110964 0.113163 0.114349 0.118409 0.136993 0.139982 0.147442 0.157492 0.160993 0.165015 0.168566 0.169995 0.174490 0.181471 0.185927 0.189305 0.196181 0.202067 0.215398 0.223170 0.227956 0.234078 0.242840 0.252884 0.263338 0.271670 0.274547 0.278933 0.283861 0.291524 0.293829 0.297364 0.307121 0.313633 0.317327 0.320461 0.333028 0.334852 0.339791 0.347507 0.352751 0.359894 0.362439 0.364836 0.369497 0.371883 0.375015 0.375837 0.382285 0.389080 0.394252 0.397207 0.406376 0.414410 0.419663 0.422668 0.426012 0.434588 0.440878 0.442966 0.447206 0.448419 0.448662 0.456027 0.464757 0.470654 0.475557 0.481908 0.495937 0.500112 0.506446 0.511571 0.515247 0.531475 0.532986 0.547698 0.549777 0.579967 0.585210 0.602274 0.613516 0.628043 0.630554 0.638306 0.642666 0.650391 0.659458 0.664149 0.669377 0.674345 0.692005 0.699785 0.713503 0.721441 0.731883 0.758091 0.770620 0.787313 0.799420 0.812328 0.823494 0.832553 0.864843 0.884107 0.896630 0.913115 0.914765 0.918169 0.924491 0.948607 0.954974 0.964600 0.970026 0.979668 0.994014 1.003475 1.016893 1.030671 1.056152 1.069994 1.078055 1.083923 1.085572 1.126971 1.142206 1.151526 1.177793 1.194053 1.213048 1.241402 1.245187 1.253055 1.299759 1.307300 1.370587 1.393698 1.404020 1.419463 1.445339 1.482185 1.510686 1.524845 1.528803 1.828819 22.285454 22.394202 22.396423 22.563243 22.568611 22.580174 22.593327 22.597675 22.601173 22.662144 22.665794 22.696894 22.702006 22.731999 22.739217 22.771619 22.789968 22.798038 22.818009 31.500529 31.503706 41.584732 29.117266 22.047202 22.047220 15.958764 15.957837 15.957821 15.954112 15.955955 15.955656 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13239 0.85935 0.94629 0.93459 1.24455 1.18270 0.99703 0.45414 0.39312 0.31638 1.15902 0.83143 0.80932 0.75545 1.05641 1.06175 1.03838 0.34323 0.34363 0.30124 1.15902 0.83143 0.80928 0.75595 0.99845 1.15963 0.99870 0.26186 0.48035 0.24590 1.17447 0.81355 0.73037 0.69921 0.91166 0.89469 0.70399 0.08219 0.04458 0.04559 1.17433 0.81393 0.74580 0.42192 0.84506 0.86718 0.89159 -0.03974 -0.02306 -0.12639 1.17434 0.81385 0.74358 0.44416 0.87039 0.82745 0.90171 -0.07974 0.09860 -0.20266 1.17441 0.81383 0.75029 0.44766 0.88245 0.87636 0.82079 -0.09740 -0.06319 0.13285 1.17438 0.81399 0.75012 0.55872 0.85584 0.87591 0.88474 0.11723 0.17475 0.19041 1.17438 0.81395 0.75156 0.55038 0.90852 0.79456 0.91260 0.10931 0.17387 0.16426 1.17439 0.81399 0.75277 0.55659 0.86084 0.84746 0.90232 0.13432 0.11253 0.21653 1.17439 0.81401 0.74990 0.55330 0.88531 0.79555 0.92998 0.08361 0.23157 0.20285 1.17439 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0.27115 0.51567 0.27000 0.51572 0.27355 0.51567 0.27253 0.51632 0.25779 0.51635 0.25977 0.51616 0.25768 0.49643 0.20288 0.49629 0.20225 0.49615 0.20136 0.49618 0.20195 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 N N C 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 -0.460533 -0.699862 -0.700559 -0.100292 0.429373 0.408313 0.261945 -0.396091 -0.353382 -0.371742 -0.420454 -0.347118 -0.380026 -0.446524 -0.442384 -0.418631 -0.429182 0.497716 0.501166 -0.246181 -0.249982 -0.243291 0.252629 0.249127 0.260096 0.232015 0.275861 0.262489 0.343279 0.212939 0.214322 0.210727 0.211805 0.225886 0.223877 0.226162 0.300681 0.301457 0.302486 0.301878 0.00000 3.92332103e-01 -6.37440851e-01 7.87487438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9972 -1.6202 2.0016 2.7615 -94.9085 -113.0172 -122.3690 0.6545 -3.1634 -2.8020 15.1897 -2.9190 -12.2707 0.6545 -3.1634 -2.8020 35.9923 3.6257 7.9036 -30.4292 -132.7795 34.2472 15.1867 -12.8443 11.1826 -4.6845 -3705.2222 -3552.8564 -898.5617 -67.4251 -150.1964 70.6720 52.3366 -41.8875 -79.4692 -967.8678 -811.7313 -750.5510 -120.3746 91.1974 -2.6478 0 -918.3307895 6.808E-9 4.735E-5 11.2931961,-2.1702092,-9.1229868,0.4865748,-2.3519278,-2.0832485 C01 [X(C19H18N2O1)] 0.3923321 -0.6374409 0.7874874 @ 0.000059280 0.000079947 0.000124807 0.000040315 0.000060215 -0.000016912 -0.000082749 -0.000031152 -0.000034692 0.000010245 -0.000148676 -0.000162841 -0.000024183 0.000053975 -0.000035130 -0.000016312 -0.000022833 0.000051209 0.000022050 0.000151246 0.000100016 -0.000038187 -0.000052858 0.000020750 0.000086777 -0.000029141 0.000080057 -0.000051870 -0.000037913 0.000025849 0.000138099 -0.000068402 0.000006550 -0.000076904 0.000001873 0.000008530 0.000010628 -0.000031031 -0.000075340 0.000079235 0.000034918 -0.000060200 -0.000089533 0.000073037 -0.000057829 0.000045380 0.000052753 0.000008238 -0.000083322 0.000021808 0.000056116 -0.000016023 -0.000033587 0.000015976 0.000051898 0.000017305 -0.000049154 0.000011902 -0.000015110 0.000004082 -0.000004890 0.000009040 -0.000036383 0.000016946 -0.000038991 -0.000019153 -0.000001918 0.000011697 -0.000020838 0.000006481 0.000019993 -0.000015179 -0.000000935 0.000014034 -0.000007896 -0.000050210 0.000013147 0.000024982 0.000021574 0.000001230 0.000011239 -0.000017411 -0.000040545 0.000013193 -0.000084081 -0.000067982 0.000003955 0.000003959 -0.000000506 -0.000005277 0.000006245 0.000007620 -0.000008832 0.000002471 0.000013590 0.000011995 -0.000008303 0.000000872 0.000001928 0.000019030 -0.000003404 -0.000003290 -0.000018071 -0.000004785 -0.000006584 0.000005813 -0.000017479 -0.000003426 -0.000002094 -0.000016183 0.000007153 -0.000006886 -0.000008240 0.000023159 0.000020228 0.000021354 -0.000001407 0.000015327 0.000009163 0.000020581 272.2160999999998 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s8;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;s20;s21;s22;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000092637 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s8;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;s20;s21;s22;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25168.inp" -scrdir="/scratch/" chk=000092637-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 000092637 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 14 14 12 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 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 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 2 2 0 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| 0.000184 0.000055 0.090139 0.027360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.071517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.9933938243 256 600 256 77 77 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 0 272.2160999999998 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s8;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;s20;s21;s22;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.361703 0.000000 6.493730 9.412745 0.000000 1.500238 5.803745 5.820616 0.000000 2.407337 4.266584 6.517348 1.538906 0.000000 2.490224 6.447851 4.274075 1.546781 2.528391 0.000000 2.442708 6.596359 6.559137 1.546211 2.565980 2.577129 0.000000 3.677313 3.741474 7.178451 2.589751 1.415200 3.467853 2.971694 0.000000 3.810896 6.325037 3.739439 2.578150 3.029106 1.419150 3.304926 3.488328 0.000000 2.778946 3.738852 6.846577 2.554062 1.418071 3.247749 3.842380 2.429164 3.803497 0.000000 2.824654 7.544878 3.742710 2.588402 3.704071 1.415047 3.554962 4.813547 2.423520 4.097817 0.000000 2.925312 6.653318 7.971532 2.544372 3.101310 3.885656 1.422729 3.283063 4.645537 4.257984 4.800569 0.000000 3.585380 7.637145 6.172019 2.608887 3.712142 2.937165 1.415782 3.909667 3.315240 5.029340 3.766929 2.441057 0.000000 4.802007 2.455774 8.051129 3.886612 2.463288 4.658610 4.365966 1.410159 4.515184 2.815961 5.959683 4.500593 5.292846 0.000000 4.944642 7.314601 2.455837 3.882350 4.370642 2.467508 4.576773 4.816286 1.406987 4.948570 2.812179 5.964686 4.327674 5.709120 0.000000 4.143910 2.455213 7.757455 3.858723 2.461023 4.494800 4.998721 2.813447 4.765558 1.405911 5.392863 5.252563 6.168192 2.445300 5.824309 0.000000 4.227301 8.399529 2.456175 3.891248 4.867667 2.466211 4.765045 5.856711 2.810676 5.180103 1.410275 6.090499 4.688929 6.917753 2.442684 6.351503 0.000000 5.010533 1.398467 8.333670 4.405473 2.868125 5.101643 5.233787 2.459385 5.086710 2.460177 6.225106 5.375781 6.300885 1.422919 6.180340 1.426095 7.153781 0.000000 5.136033 8.318319 1.398049 4.422608 5.162528 2.876027 5.206325 5.881392 2.459718 5.564796 2.461140 6.609259 4.943930 6.833632 1.425467 6.563212 1.423116 7.157061 0.000000 4.233182 7.714276 8.878362 3.855840 4.437162 5.037690 2.463172 4.365631 5.667781 5.636784 5.900151 1.409624 2.823811 5.497760 6.910570 6.553035 7.107688 6.514853 7.571697 0.000000 4.716346 8.580031 7.307976 3.901072 4.886301 4.350795 2.459190 4.856148 4.642515 6.243360 5.097573 2.817949 1.415448 6.165048 5.561472 7.310887 5.953464 7.299711 6.174149 2.442436 0.000000 4.984832 8.620117 8.592346 4.394340 5.186587 5.231185 2.850042 5.052777 5.672161 6.504430 6.030041 2.449133 2.453318 6.259707 6.745086 7.482938 7.055082 7.399017 7.390649 1.416453 1.412011 0.000000 4.058547 4.616613 7.262534 2.808229 2.178737 3.642124 2.623906 1.096203 3.534258 3.428172 5.033995 2.920094 3.285944 2.163637 4.847636 3.909505 6.039425 3.443748 5.984701 3.746071 4.038193 4.239419 0.000000 4.194962 5.679295 4.613736 2.774342 2.797433 2.178770 3.281310 2.802363 1.095839 3.728246 3.421256 4.474178 3.342013 3.733756 2.160521 4.476716 3.906253 4.496402 3.443931 5.432197 4.546874 5.467568 2.738056 0.000000 2.452320 4.621926 6.651713 2.729703 2.169092 3.240011 4.164052 3.419315 4.058036 1.094252 3.715232 4.639954 5.337246 3.910189 5.065517 2.169730 4.792839 3.450268 5.401633 6.048321 6.602184 6.908858 4.331775 4.264260 0.000000 2.428098 7.899017 4.616218 2.793040 3.991250 2.174156 3.726986 5.245465 3.420670 4.241905 1.094756 4.765055 4.120310 6.399689 3.906382 5.598315 2.162857 6.569668 3.443739 5.867441 5.360061 6.125821 5.522341 4.333936 3.653186 0.000000 2.733697 6.090773 8.463564 2.704161 2.883645 4.221626 2.173242 3.171199 5.079286 3.774924 5.108638 1.095393 3.429174 4.196409 6.447411 4.664919 6.473704 4.864075 7.071913 2.179569 3.913311 3.444538 3.125709 4.897291 4.143218 4.956086 0.000000 3.900286 7.892360 5.159389 2.829475 3.979921 2.540774 2.176113 4.263773 2.670029 5.210635 3.241524 3.435644 1.094526 5.615858 3.435757 6.367156 3.903150 6.560248 4.001345 3.918311 2.177047 3.441739 3.726481 2.898046 5.450766 3.810324 4.335254 0.000000 0.992021 7.310240 6.588513 2.031848 3.252354 2.815867 2.454542 4.408294 4.188396 3.765549 2.875715 2.905616 3.366966 5.627944 5.226381 5.130755 4.241595 5.949045 5.270595 4.013539 4.361455 4.633940 4.597458 4.668290 3.409233 2.288370 2.927558 3.713472 0.000000 5.768771 2.698134 8.720360 4.763437 3.452025 5.503416 4.994964 2.175402 5.189970 3.913285 6.859092 5.029428 5.767478 1.097361 6.323944 3.443749 7.763832 2.185347 7.553958 5.814598 6.464855 6.490812 2.484802 4.266612 5.007499 7.357591 4.811347 6.118643 6.535643 0.000000 5.924229 7.497395 2.697073 4.749879 5.037478 3.455430 5.331277 5.230572 2.172084 5.625107 3.909476 6.683759 4.977124 5.963389 1.097392 6.318087 3.441122 6.485794 2.187377 7.551277 6.094355 7.301643 5.191320 2.480753 5.869619 5.003585 7.195927 4.074882 6.244415 6.429021 0.000000 4.777004 2.693297 8.234872 4.725419 3.450892 5.257797 5.960954 3.910934 5.576564 2.171858 5.968303 6.195577 7.153241 3.442364 6.510400 1.097518 6.850715 2.186679 7.116449 7.516104 8.326948 8.491816 5.006992 5.393208 2.497595 6.086587 5.528595 7.315107 5.763827 4.355404 7.008198 0.000000 4.833618 9.305485 2.698003 4.762698 5.792902 3.453705 5.617844 6.866736 3.908036 5.984525 2.174968 6.883186 5.530321 7.922313 3.441319 7.165959 1.097470 8.074393 2.184924 7.871011 6.722866 7.806986 7.076774 5.003556 5.445297 2.483878 7.237814 4.767169 4.729618 8.802837 4.354899 7.563551 0.000000 4.912662 8.011987 9.944998 4.717764 5.121786 6.011882 3.453103 4.978357 6.678028 6.206411 6.860980 2.173774 3.919907 5.944324 7.955773 7.004594 8.114981 6.909370 8.623346 1.096111 3.437552 2.182281 4.423212 6.395386 6.629347 6.741712 2.509355 5.014411 4.713467 6.187139 8.591662 7.922410 8.853386 0.000000 5.640446 9.450072 7.324254 4.782548 5.803480 4.965229 3.447442 5.730386 5.076978 7.164876 5.598653 3.914057 2.176568 7.013698 5.773981 8.231516 6.245052 8.187681 6.336835 3.438166 1.096128 2.178126 4.859838 5.017579 7.510193 5.940464 5.009400 2.500095 5.233113 7.245951 6.199078 9.253016 6.966621 4.347054 0.000000 6.036440 9.512056 9.486188 5.490231 6.248261 6.297393 3.946118 6.023201 6.683188 7.564978 7.057376 3.443121 3.447412 7.158884 7.697596 8.499921 8.031341 8.342283 8.337803 2.184735 2.181005 1.096077 5.153790 6.447439 7.984357 7.137168 4.352289 4.347359 5.634084 7.284545 8.197567 9.513623 8.750394 2.517758 2.513486 0.000000 7.075714 1.015298 9.959190 6.391575 4.867671 7.048497 7.012727 4.076202 6.798868 4.563043 8.232394 7.010388 7.966599 2.675066 7.779464 3.378059 9.068478 2.107869 8.886613 7.943725 8.801413 8.796252 4.777529 6.028590 5.515997 8.646875 6.510630 8.248335 7.990203 2.485480 7.856048 3.705622 10.021084 8.196999 9.631329 9.620131 0.000000 6.768209 1.015251 9.789710 6.375584 4.863087 6.968905 7.303763 4.562054 6.917073 4.067645 7.945440 7.369646 8.399882 3.376850 7.838053 2.670105 8.765209 2.106852 8.737780 8.491108 9.402379 9.449101 5.509230 6.376842 4.779584 8.237138 6.729635 8.625298 7.743396 3.710019 8.049841 2.475297 9.603547 8.769564 10.292116 10.365263 1.743958 0.000000 7.219526 9.555167 1.015325 6.397545 6.958718 4.872119 7.079394 7.455067 4.070851 7.321330 4.563845 8.497012 6.622659 8.232943 2.672601 8.114836 3.377383 8.556208 2.106987 9.364369 7.705999 9.019434 7.494153 4.770855 7.242041 5.509028 9.017908 5.584743 7.369866 8.805736 2.481562 8.610255 3.709762 10.439227 7.653680 9.882881 10.026373 9.956037 0.000000 6.888572 10.174109 1.015331 6.403300 7.192387 4.873454 7.169175 7.970875 4.562039 7.436933 4.076472 8.562211 6.797243 8.871837 3.377888 8.394572 2.675025 9.083585 2.107031 9.470654 7.913408 9.188434 8.090253 5.507979 7.110523 4.776260 9.033238 5.800958 6.905409 9.594577 3.709032 8.798910 2.484838 10.527953 7.914117 10.071830 10.773707 10.495468 1.743634 0.000000 C19H18N2O 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 0 272.2160999999998 AuxInfo=1/0/N:22,20,21,12,13,8,10,9,11,14,16,15,17,7,5,6,18,19,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40ONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s5;s6;s7;s7;s8;s9;s10;s11;s2s14s16;s3s15s17;s12;s13;s20s21;s8;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;s20;s21;s22;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2972816 0.2405404 0.1578722 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= 12561 LenP2D= 40208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.73D-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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.976336768416 -918.092631136620 -0.116294368204 -918.304867078179 -0.212235941559 -918.316468625133 -0.011601546954 -918.328508882608 -0.012040257475 -918.330656477333 -0.002147594724 -918.330792793660 -0.000136316327 -918.330804350861 -0.000011557201 -918.330792116049 0.000012234811 -918.330798079750 -0.000005963700 -918.330796342214 0.000001737536 -918.330798446064 -0.000002103851 -918.330798464518 -0.000000018453 -918.330798465968 -0.000000001451 -918.330798466129 -0.000000000161 -918.330798466138 -0.000000000009 -918.330798466 16 9.135527166985e+02 -5.491944037238e+03 1.983067128249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 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= 402652524 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= 790000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.21D+02 9.20D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 9.58D+01 1.49D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.17D-01 4.66D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.73D-04 1.59D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.06D-08 1.69D-05. 11 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.51D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.63D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 582 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.630 2.289 231.211 -2.266 -7.680 177.408 473.010 8.328 395.363 -4.936 -22.125 386.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5946.500S 2017-06-19T22:29:19.000+02:00 -18.74795 -14.00121 -13.99758 -9.95977 -9.94160 -9.93744 -9.90661 -9.90117 -9.89991 -9.89972 -9.89615 -9.89566 -9.89067 -9.89029 -9.89009 -9.88975 -9.88947 -9.88714 -9.88679 -9.88508 -9.88457 -9.88294 -0.91617 -0.83242 -0.82849 -0.77182 -0.75479 -0.74530 -0.69675 -0.66733 -0.66193 -0.66013 -0.65576 -0.64504 -0.59217 -0.54733 -0.54444 -0.54161 -0.53096 -0.52634 -0.50081 -0.47045 -0.46677 -0.46442 -0.46086 -0.45302 -0.43404 -0.41499 -0.40813 -0.38887 -0.38178 -0.37833 -0.37652 -0.36959 -0.36436 -0.36240 -0.35964 -0.35372 -0.33274 -0.32716 -0.32297 -0.32135 -0.30694 -0.30409 -0.29156 -0.28548 -0.28488 -0.27165 -0.25548 -0.25036 -0.22630 -0.22097 -0.21119 -0.20692 -0.20351 -0.16553 -0.15548 -0.03897 -0.03377 -0.02234 -0.01768 -0.00799 -0.00030 0.05979 0.06305 0.06596 0.09300 0.10401 0.10823 0.10942 0.11096 0.11316 0.11435 0.11841 0.13699 0.13998 0.14744 0.15749 0.16099 0.16501 0.16857 0.16999 0.17449 0.18147 0.18593 0.18930 0.19618 0.20207 0.21540 0.22317 0.22795 0.23408 0.24284 0.25288 0.26334 0.27167 0.27454 0.27893 0.28386 0.29152 0.29382 0.29736 0.30713 0.31363 0.31733 0.32046 0.33303 0.33485 0.33981 0.34751 0.35275 0.35990 0.36244 0.36484 0.36949 0.37188 0.37502 0.37585 0.38229 0.38909 0.39426 0.39721 0.40638 0.41441 0.41967 0.42267 0.42602 0.43459 0.44088 0.44297 0.44721 0.44842 0.44865 0.45603 0.46473 0.47066 0.47556 0.48191 0.49593 0.50011 0.50644 0.51157 0.51524 0.53148 0.53299 0.54769 0.54978 0.57997 0.58520 0.60227 0.61352 0.62804 0.63055 0.63831 0.64267 0.65040 0.65946 0.66415 0.66939 0.67435 0.69201 0.69978 0.71350 0.72144 0.73189 0.75809 0.77062 0.78731 0.79942 0.81232 0.82350 0.83255 0.86484 0.88411 0.89663 0.91311 0.91476 0.91817 0.92449 0.94861 0.95497 0.96460 0.97003 0.97967 0.99402 1.00348 1.01689 1.03068 1.05616 1.07000 1.07805 1.08393 1.08557 1.12698 1.14221 1.15153 1.17779 1.19405 1.21304 1.24140 1.24519 1.25305 1.29976 1.30730 1.37058 1.39370 1.40403 1.41948 1.44534 1.48218 1.51069 1.52485 1.52881 1.82882 22.28545 22.39420 22.39642 22.56324 22.56861 22.58017 22.59333 22.59768 22.60117 22.66214 22.66579 22.69690 22.70201 22.73200 22.73921 22.77162 22.78997 22.79804 22.81801 31.50053 31.50371 41.58473 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 N N C 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 -0.460548 -0.699891 -0.700575 -0.100282 0.429386 0.408213 0.261905 -0.396232 -0.353381 -0.371653 -0.420332 -0.347081 -0.380013 -0.446545 -0.442375 -0.418637 -0.429186 0.497774 0.501211 -0.246172 -0.249984 -0.243289 0.252656 0.249127 0.260078 0.231962 0.275862 0.262485 0.343280 0.212948 0.214323 0.210729 0.211805 0.225884 0.223877 0.226160 0.300684 0.301462 0.302487 0.301879 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 N N C C C C C C C C C C C C C C C C C C C -0.117268 -0.097745 -0.096209 -0.100282 0.429386 0.408213 0.261905 -0.143576 -0.104254 -0.111575 -0.188370 -0.071220 -0.117528 -0.233597 -0.228052 -0.207909 -0.217381 0.497774 0.501211 -0.020288 -0.026107 -0.017129 0.00000 -3.86199375e-01 -6.38548922e-01 -7.89650119e-01 2.65629789e+02 2.28945805e+00 2.31211343e+02 -2.26589886e+00 -7.67994613e+00 1.77407801e+02 -2.2445 -0.0007 -0.0004 -0.0003 7.1925 11.2629 16.7888 35.3550 45.1599 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 16.7286 35.3152 45.1197 48.5241 62.2948 76.3853 143.7770 161.0909 189.0741 218.3477 243.0104 268.9593 278.9357 308.3229 317.9021 323.4472 327.4068 343.0963 364.4026 364.6166 372.5817 379.1469 400.0816 402.6974 408.6386 410.7906 465.4672 512.3491 533.6787 568.1223 576.1770 595.3245 615.8719 637.6242 638.5303 661.1270 707.5709 727.1729 737.2269 767.9810 811.5483 813.8359 816.7684 817.2338 824.2986 827.2591 859.2652 878.9706 902.1659 929.4030 941.1610 948.5526 953.8044 959.6248 964.2286 985.1230 990.0702 997.6573 1002.4030 1005.2116 1016.2951 1019.7554 1028.7505 1084.2533 1131.0763 1133.5903 1151.1601 1163.7180 1171.3110 1187.0103 1190.8185 1195.0872 1212.6398 1288.8901 1307.0983 1310.9610 1313.3021 1317.0895 1319.6610 1376.3007 1378.6007 1382.6214 1427.7324 1432.1737 1434.4832 1477.9742 1512.3646 1517.3594 1579.4701 1581.6408 1588.0153 1608.2676 1629.6763 1630.6153 1641.0726 1642.9216 3111.3115 3113.2520 3115.4869 3115.7723 3120.6885 3130.8326 3138.7284 3142.8709 3145.7778 3153.0025 3154.7651 3163.3124 3164.4198 3543.3558 3568.4343 3568.8817 3709.0796 3709.7572 3.8168 4.3156 4.2350 4.0925 4.5546 4.6444 4.8279 4.7717 4.7723 5.1236 5.2168 3.9978 1.4889 2.9950 3.7499 1.3901 1.2691 3.8269 1.0829 1.0438 2.7541 4.7827 2.9654 2.8824 2.7126 2.8472 4.3585 3.0761 2.7782 3.5621 4.4653 5.0596 6.3693 6.9089 6.9337 5.6896 1.7460 3.4629 3.8152 2.0009 2.7178 2.1886 1.3310 1.5787 2.2541 2.4737 1.2503 3.0170 4.3155 2.0392 1.6672 1.5946 1.7657 1.5643 1.3694 1.3772 6.2317 1.3119 2.7813 2.7640 1.4369 1.4925 2.1394 1.6104 1.2303 1.2488 2.3341 2.2059 1.0542 1.1837 1.1264 1.1387 3.2492 1.7425 1.5808 2.2980 2.1354 1.6099 1.3651 6.0142 5.9483 6.4386 3.5454 2.8995 2.6371 2.1904 2.9692 3.0166 6.8374 6.8796 6.2469 5.9878 2.1923 1.8765 1.8811 1.9323 1.0876 1.0882 1.0885 1.0887 1.0846 1.0884 1.0953 1.0943 1.0930 1.0939 1.0951 1.0944 1.1002 1.0660 1.0446 1.0446 1.1040 1.1040 0.0006 0.0032 0.0051 0.0057 0.0104 0.0160 0.0588 0.0730 0.1005 0.1439 0.1815 0.1704 0.0683 0.1677 0.2233 0.0857 0.0802 0.2654 0.0847 0.0818 0.2253 0.4051 0.2797 0.2754 0.2669 0.2831 0.5564 0.4758 0.4662 0.6774 0.8734 1.0565 1.4234 1.6550 1.6656 1.4652 0.5150 1.0788 1.2217 0.6953 1.0546 0.8541 0.5231 0.6212 0.9024 0.9974 0.5439 1.3733 2.0695 1.0378 0.8701 0.8453 0.9464 0.8487 0.7501 0.7875 3.5991 0.7693 1.6466 1.6455 0.8744 0.9144 1.3340 1.1154 0.9273 0.9455 1.8224 1.7601 0.8522 0.9826 0.9411 0.9582 2.8151 1.7055 1.5912 2.3270 2.1700 1.6454 1.4007 6.7120 6.6607 7.2519 4.2581 3.5040 3.1972 2.8191 4.0013 4.0921 10.0500 10.1397 9.2816 9.1250 3.4305 2.9397 2.9848 3.0730 6.2029 6.2143 6.2248 6.2269 6.2230 6.2860 6.3577 6.3687 6.3726 6.4075 6.4217 6.4523 6.4907 7.8854 7.8375 7.8390 8.9485 8.9517 0.1740 1.3086 0.2063 0.2163 1.6782 1.6792 1.7288 2.2843 1.7621 14.1746 2.9748 16.5640 91.8782 20.9733 1.0494 309.4058 279.4715 63.8685 0.5659 1.5006 3.0738 0.6346 0.8844 0.3124 1.2700 0.2323 5.2921 5.3848 5.4198 13.4576 27.4723 33.5264 0.1165 0.6011 1.0775 4.6125 50.0865 0.2350 1.7419 59.4607 19.6797 24.4334 13.0091 12.1396 46.2373 63.3036 0.6297 22.2040 8.2816 15.7731 8.8702 1.6835 11.0769 4.8475 0.2524 0.6907 0.3849 0.0356 0.9150 1.9830 0.6718 5.6472 10.5775 2.8828 3.5394 14.5214 36.9857 19.0600 0.5509 74.0072 21.8219 12.5891 17.4465 48.6689 19.1566 45.0370 66.3135 54.0292 5.6106 7.3329 16.2914 12.8722 0.9979 8.6771 7.3882 17.7900 159.9328 91.6689 6.3136 7.5132 4.5695 3.9209 4.6149 0.9514 416.5801 213.6413 16.8984 13.5361 47.5628 29.1206 0.1513 11.0996 14.1300 18.7315 23.6900 8.8663 22.7243 6.3945 20.1444 10.5799 87.3965 58.7165 18.8952 18.6175 8 7 7 6 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 0.03 -0.05 0.01 0.05 0.05 -0.05 -0.06 0.08 0.02 0.01 -0.03 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.03 0.02 0.04 0.04 0.01 0.06 -0.17 0.07 0.00 -0.05 -0.05 -0.08 0.16 -0.03 -0.06 0.01 0.10 0.04 -0.07 -0.07 0.05 0.06 0.00 0.04 -0.14 0.07 0.02 -0.03 -0.06 -0.10 0.20 -0.03 0.04 0.03 -0.04 -0.04 0.05 0.02 -0.07 0.01 0.09 0.03 -0.07 -0.08 -0.03 -0.03 0.00 0.04 0.06 0.04 0.12 -0.31 0.11 -0.02 -0.09 -0.07 -0.14 0.28 -0.07 -0.10 0.04 0.16 0.09 -0.10 -0.13 0.05 -0.04 0.03 0.07 0.10 0.02 0.09 -0.26 0.11 0.01 -0.05 -0.09 -0.16 0.34 -0.07 -0.12 0.04 0.15 0.07 -0.11 -0.15 -0.04 -0.03 0.00 0.07 0.09 -0.03 0.05 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