Gaussian 09 GINC-KIMIK2019 CBGUSER 000182453 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15431.inp" -scrdir="/scratch/" chk=000182453.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000182453 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 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 7 29 12 18 13 19 17 40 6 14 26 7 8 20 9 21 10 22 23 11 24 25 11 12 13 15 16 17 27 28 16 30 31 32 33 34 35 36 37 38 39 1.4449 0.974 1.3854 1.4463 1.386 1.4464 1.4344 0.9762 1.4988 1.4929 1.0327 1.5496 1.5413 1.1209 1.5335 1.1115 1.4979 1.1119 1.1147 1.4976 1.1116 1.1148 1.3915 1.4267 1.4262 1.3894 1.3891 1.5388 1.1114 1.1118 1.4062 1.0854 1.0853 1.1057 1.1041 1.0937 1.0936 1.0978 1.0938 1.0937 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 12 13 17 6 6 14 5 5 5 7 7 8 1 1 1 6 6 9 6 6 6 10 10 22 7 7 7 11 11 24 8 8 11 9 9 10 2 2 10 3 3 11 5 5 5 17 17 27 12 12 16 13 13 15 4 4 4 14 14 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 29 18 19 40 14 26 26 7 8 20 8 20 20 6 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 12 12 10 13 13 10 15 15 11 16 16 17 27 28 27 28 28 16 30 30 15 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.8035 117.4666 117.4257 110.5983 112.2905 108.91 109.1639 108.8808 108.5889 112.3907 108.8051 108.3453 109.7671 103.9831 109.2582 108.3252 111.2914 111.6803 111.9349 113.0289 109.9797 109.8746 110.042 109.2093 104.3462 112.874 110.6372 109.5634 109.7243 108.9452 104.7684 122.4522 118.9779 118.5573 122.3322 118.816 118.8421 112.4399 125.418 122.1421 112.4176 125.5147 122.0676 107.6793 109.4373 113.8706 109.7274 109.8218 106.2727 119.2338 121.7002 119.0659 119.1568 121.7389 119.1043 109.6014 102.8602 109.8764 112.4899 112.0076 109.6156 110.3998 110.4645 101.7215 111.9451 110.8923 110.9772 110.3834 110.446 101.7611 111.9218 110.9125 110.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 18 18 12 12 12 19 19 13 13 13 40 40 40 14 14 14 26 26 26 6 6 6 26 26 26 5 5 5 8 8 8 20 20 20 5 5 5 7 7 7 20 20 20 1 1 1 6 6 6 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 8 8 12 12 8 8 11 11 9 9 10 10 2 2 10 10 3 3 11 11 5 5 5 27 27 27 28 28 28 12 12 30 30 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 12 12 18 18 18 13 13 19 19 19 17 17 17 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 6 9 21 10 15 34 35 36 11 16 37 38 39 14 32 33 7 8 20 7 8 20 17 27 28 17 27 28 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 2 15 2 15 3 16 3 16 16 30 16 30 15 31 15 31 4 32 33 4 32 33 4 32 33 13 31 13 31 178.1575 -62.936 59.2419 178.8155 -1.1841 62.569 -61.7893 -179.6729 178.8449 -1.1581 62.5617 -61.7421 -179.6431 66.9493 -173.1962 -56.5361 157.0126 -84.6635 36.9687 35.9847 154.3085 -84.0592 169.3637 50.1433 -68.6141 -69.7545 171.0251 52.2677 -62.4587 -179.9646 54.1357 179.3535 61.8476 -64.052 60.0579 -57.448 176.6524 -166.118 70.4618 -43.8545 -47.7462 -171.1664 74.5173 70.6579 -52.7624 -167.0787 -159.5537 77.0583 -37.9605 -45.2946 -168.6826 76.2986 80.4639 -42.9241 -157.9429 19.4896 -161.8271 142.8754 -38.4412 -103.1453 75.5381 15.6581 -165.4891 139.5504 -41.5968 -106.2837 72.5691 -2.5886 178.5589 178.7227 -0.1298 1.3345 -178.6658 -179.9304 0.0693 1.1562 -178.841 -179.9504 0.0524 -179.9262 0.023 0.0741 -179.9766 -179.9055 0.0296 0.0913 -179.9736 -177.8893 68.3357 -55.667 -58.8541 -172.6291 63.3682 57.613 -56.162 179.8353 -0.152 179.9111 179.8974 -0.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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= 12246 NPrTT= 61887 LenC2= 10706 LenP2D= 34087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.04D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00278 0.00384 0.00563 0.00703 0.01072 0.01079 0.01091 0.01112 0.01208 0.01312 0.01597 0.01811 0.01880 0.01885 0.01922 0.01963 0.01984 0.02105 0.02106 0.02164 0.02798 0.03366 0.04065 0.04288 0.04723 0.04848 0.04941 0.05296 0.05511 0.05536 0.05794 0.05835 0.06073 0.06936 0.08814 0.09458 0.09461 0.09788 0.09917 0.09980 0.10185 0.10586 0.10586 0.11709 0.11909 0.12495 0.13650 0.13865 0.15352 0.15830 0.15991 0.16000 0.16000 0.16000 0.16002 0.16005 0.16025 0.16143 0.16968 0.18027 0.20011 0.22125 0.22269 0.22495 0.22840 0.24173 0.24397 0.24896 0.24991 0.25001 0.25473 0.26246 0.27721 0.28271 0.28564 0.28828 0.30741 0.31763 0.31791 0.32107 0.32123 0.32372 0.32421 0.32428 0.32498 0.32754 0.32887 0.33116 0.33245 0.33616 0.33935 0.33964 0.34323 0.34382 0.34390 0.34396 0.35345 0.35362 0.38645 0.38731 0.39105 0.39505 0.40267 0.42011 0.42279 0.43686 0.45936 0.45987 0.46901 0.48059 0.48397 0.52135 0.52466 RFO step: Lambda=-1.63161640D-07. 1 2 3 0.00159529 0.00000165 0.00000000 0.00000133 0.00000027 0.00000027 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.79770 1.86985 2.66944 2.76248 2.67019 2.76258 2.78159 1.87162 2.79539 2.78872 1.94856 2.90221 2.92139 2.11850 2.90500 2.10092 2.87416 2.08729 2.09571 2.87396 2.09160 2.09546 2.67116 2.69804 2.69570 2.66106 2.66053 2.91102 2.09585 2.11272 2.67496 2.06661 2.06672 2.08664 2.09643 2.09386 2.09405 2.07918 2.09367 2.09400 2.07920 1.90475 2.04664 2.04633 1.89858 2.02176 1.89519 1.94957 1.89871 1.94175 1.95489 1.90203 1.86651 1.89786 1.85544 1.93353 1.91118 1.93732 1.89318 1.93124 1.98406 1.93128 1.88292 1.89814 1.91926 1.84297 1.96611 1.93300 1.88894 1.90683 1.91695 1.84824 2.12740 2.07799 2.07775 2.11667 2.07976 2.08671 2.00555 2.16457 2.11307 2.00523 2.16719 2.11076 1.91760 1.90088 1.98292 1.89817 1.89621 1.86590 2.09028 2.11507 2.07784 2.08779 2.11606 2.07933 1.95831 1.81781 1.95030 1.93071 1.91120 1.89294 1.94396 1.94506 1.83729 1.90954 1.91284 1.91386 1.94342 1.94498 1.83754 1.90976 1.91295 1.91391 3.11093 -1.06577 1.06907 3.12471 -0.01770 1.07835 -1.05953 -3.13308 3.12978 -0.01282 1.07726 -1.06046 -3.13418 1.09590 -3.09839 -1.05848 2.95517 -1.23258 0.89564 0.74548 2.84092 -1.31404 3.12619 1.04874 -1.02877 -0.97497 -3.05242 1.15325 -0.94826 -3.05230 1.10558 -3.06814 1.11101 -1.01430 1.16635 -0.93769 -3.06299 -2.89879 1.24257 -0.76554 -0.80532 -2.94714 1.32793 1.22340 -0.91842 -2.92653 -2.90826 1.23345 -0.78536 -0.85109 -2.99257 1.27181 1.25183 -0.88965 -2.90846 0.27646 -2.87532 2.43639 -0.71538 -1.83658 1.29483 0.30043 -2.85170 2.45652 -0.69561 -1.80651 1.32455 -0.01354 3.13863 3.13823 0.00722 0.00334 -3.13746 3.13504 -0.00576 0.00372 -3.13690 3.13496 -0.00566 -3.13821 0.00214 0.00252 -3.14031 -3.13814 0.00157 0.00239 -3.14108 3.09863 1.07695 -1.00841 -1.10544 -3.12712 1.07071 0.91956 -1.10211 3.09571 -0.00080 -3.14055 -3.14118 0.00225 0.00002 0.00003 0.00004 0.00000 0.00004 -0.00001 0.00001 0.00005 0.00010 0.00011 0.00006 0.00002 -0.00003 0.00003 0.00003 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00008 -0.00006 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00136 0.00012 0.00001 0.00011 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00011 -0.00009 0.00000 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00079 -0.00075 -0.00071 -0.00087 -0.00083 -0.00079 -0.00071 -0.00067 -0.00063 -0.00003 -0.00001 0.00003 0.00006 0.00000 0.00006 0.00000 0.00005 0.00004 0.00002 -0.00007 0.00010 0.00047 0.00043 0.00020 -0.00001 -0.00013 0.00007 0.00011 0.00001 0.00007 0.00003 -0.00002 0.00004 -0.00005 -0.00001 -0.00004 -0.00009 -0.00005 0.00003 0.00005 0.00000 -0.00002 -0.00005 -0.00007 -0.00001 0.00000 -0.00005 0.00004 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00017 -0.00007 -0.00006 -0.00017 -0.00053 -0.00050 -0.00012 0.00004 -0.00020 -0.00018 0.00022 -0.00004 0.00018 0.00010 -0.00008 0.00018 -0.00027 0.00019 -0.00010 0.00024 0.00001 0.00001 -0.00013 -0.00014 0.00000 -0.00040 0.00017 -0.00010 0.00003 0.00016 0.00016 0.00016 -0.00024 0.00009 -0.00013 0.00008 0.00005 -0.00008 0.00020 -0.00011 0.00002 0.00011 -0.00012 -0.00020 -0.00009 -0.00008 -0.00007 0.00031 0.00013 0.00004 0.00011 -0.00015 0.00006 0.00011 -0.00017 0.00012 -0.00006 0.00010 0.00020 -0.00025 -0.00009 -0.00001 -0.00001 -0.00005 -0.00007 0.00008 0.00008 0.00001 0.00001 -0.00006 -0.00007 0.00006 0.00006 0.00044 0.00013 0.00007 -0.00001 -0.00001 0.00003 0.00014 0.00008 -0.00027 -0.00029 0.00027 0.00035 0.00030 -0.00196 -0.00170 -0.00179 -0.00060 -0.00043 -0.00048 0.00040 0.00057 0.00053 -0.00047 -0.00022 -0.00027 -0.00170 -0.00145 -0.00150 -0.00011 0.00008 0.00025 -0.00002 0.00017 0.00034 -0.00032 -0.00013 0.00004 0.00163 0.00163 0.00162 0.00170 0.00170 0.00168 0.00187 0.00187 0.00186 -0.00170 -0.00158 -0.00182 -0.00180 -0.00168 -0.00191 -0.00181 -0.00169 -0.00192 -0.00197 -0.00202 -0.00189 -0.00195 -0.00204 -0.00210 0.00171 0.00195 0.00168 0.00192 0.00198 0.00223 0.00019 -0.00005 0.00025 0.00001 0.00003 0.00003 -0.00002 -0.00003 -0.00025 -0.00022 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00021 -0.00033 -0.00019 -0.00047 -0.00059 -0.00045 -0.00019 -0.00031 -0.00017 -0.00001 -0.00002 0.00003 0.00003 2.79770 1.86991 2.66945 2.76253 2.67023 2.76261 2.78152 1.87172 2.79586 2.78914 1.94876 2.90220 2.92127 2.11857 2.90511 2.10093 2.87423 2.08732 2.09569 2.87400 2.09154 2.09544 2.67112 2.69795 2.69565 2.66109 2.66058 2.91103 2.09583 2.11267 2.67489 2.06660 2.06672 2.08659 2.09647 2.09389 2.09407 2.07915 2.09369 2.09402 2.07917 1.90459 2.04657 2.04628 1.89840 2.02123 1.89469 1.94945 1.89876 1.94154 1.95471 1.90225 1.86647 1.89803 1.85555 1.93345 1.91136 1.93705 1.89337 1.93114 1.98430 1.93129 1.88293 1.89800 1.91912 1.84298 1.96572 1.93317 1.88885 1.90686 1.91711 1.84841 2.12756 2.07775 2.07783 2.11654 2.07984 2.08676 2.00546 2.16477 2.11295 2.00525 2.16730 2.11064 1.91740 1.90080 1.98284 1.89811 1.89653 1.86603 2.09032 2.11517 2.07769 2.08785 2.11618 2.07916 1.95843 1.81774 1.95040 1.93092 1.91095 1.89285 1.94395 1.94505 1.83724 1.90947 1.91292 1.91394 1.94343 1.94499 1.83748 1.90968 1.91301 1.91398 3.11137 -1.06564 1.06914 3.12470 -0.01770 1.07838 -1.05940 -3.13300 3.12951 -0.01311 1.07753 -1.06011 -3.13388 1.09393 -3.10009 -1.06028 2.95457 -1.23301 0.89516 0.74589 2.84150 -1.31352 3.12572 1.04852 -1.02904 -0.97667 -3.05386 1.15175 -0.94836 -3.05222 1.10583 -3.06816 1.11117 -1.01396 1.16604 -0.93782 -3.06295 -2.89716 1.24420 -0.76393 -0.80362 -2.94544 1.32962 1.22528 -0.91655 -2.92468 -2.90996 1.23187 -0.78717 -0.85288 -2.99424 1.26990 1.25002 -0.89134 -2.91038 0.27449 -2.87734 2.43450 -0.71733 -1.83862 1.29274 0.30214 -2.84975 2.45820 -0.69369 -1.80452 1.32677 -0.01334 3.13858 3.13849 0.00723 0.00337 -3.13744 3.13503 -0.00579 0.00348 -3.13713 3.13495 -0.00565 -3.13819 0.00212 0.00255 -3.14033 -3.13813 0.00159 0.00238 -3.14109 3.09842 1.07663 -1.00859 -1.10591 -3.12771 1.07026 0.91938 -1.10242 3.09555 -0.00081 -3.14057 -3.14115 0.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000019 0.007984 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.274364e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 7 29 12 18 13 19 17 40 6 14 26 7 8 20 9 21 10 22 23 11 24 25 11 12 13 15 16 17 27 28 16 30 31 32 33 34 35 36 37 38 39 1.4805 0.9895 1.4126 1.4618 1.413 1.4619 1.472 0.9904 1.4793 1.4757 1.0311 1.5358 1.5459 1.1211 1.5373 1.1118 1.5209 1.1045 1.109 1.5208 1.1068 1.1089 1.4135 1.4277 1.4265 1.4082 1.4079 1.5404 1.1091 1.118 1.4155 1.0936 1.0937 1.1042 1.1094 1.108 1.1081 1.1003 1.1079 1.1081 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 12 13 17 6 6 14 5 5 5 7 7 8 1 1 1 6 6 9 6 6 6 10 10 22 7 7 7 11 11 24 8 8 11 9 9 10 2 2 10 3 3 11 5 5 5 17 17 27 12 12 16 13 13 15 4 4 4 14 14 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 29 18 19 40 14 26 26 7 8 20 8 20 20 6 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 12 12 10 13 13 10 15 15 11 16 16 17 27 28 27 28 28 16 30 30 15 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.1344 117.264 117.2463 108.7806 115.8382 108.5862 111.7024 108.7883 111.2538 112.0067 108.9782 106.9429 108.7392 106.309 110.783 109.5026 111.0004 108.4714 110.6517 113.6783 110.654 107.8833 108.7551 109.9653 105.5945 112.6499 110.7527 108.2285 109.2532 109.8329 105.8965 121.8912 119.06 119.0463 121.2761 119.1616 119.5596 114.9094 124.0209 121.0697 114.8913 124.171 120.9376 109.8706 108.9125 113.6129 108.7572 108.645 106.9084 119.7642 121.1845 119.0513 119.6215 121.2415 119.1369 112.2028 104.1528 111.744 110.6217 109.5039 108.4576 111.3808 111.4436 105.2689 109.4087 109.5979 109.6563 111.3496 111.4394 105.2833 109.4211 109.6041 109.6591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29 29 29 18 18 12 12 12 19 19 13 13 13 40 40 40 14 14 14 26 26 26 6 6 6 26 26 26 5 5 5 8 8 8 20 20 20 5 5 5 7 7 7 20 20 20 1 1 1 6 6 6 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 8 8 12 12 8 8 11 11 9 9 10 10 2 2 10 10 3 3 11 11 5 5 5 27 27 27 28 28 28 12 12 30 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 7 7 7 12 12 18 18 18 13 13 19 19 19 17 17 17 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 6 9 21 10 15 34 35 36 11 16 37 38 39 14 32 33 7 8 20 7 8 20 17 27 28 17 27 28 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 2 15 2 15 3 16 3 16 16 30 16 30 15 31 15 31 4 32 33 4 32 33 4 32 33 13 31 13 178.2433 -61.064 61.2534 179.0326 -1.0141 61.785 -60.7068 -179.5123 179.323 -0.7345 61.7225 -60.76 -179.5753 62.7903 -177.5249 -60.6466 169.3186 -70.6215 51.3163 42.7131 162.773 -75.2892 179.1175 60.0884 -58.9444 -55.8614 -174.8905 66.0766 -54.3312 -174.8837 63.3452 -175.7916 63.6559 -58.1152 66.8271 -53.7254 -175.4965 -166.0887 71.1939 -43.8624 -46.1413 -168.8587 76.085 70.0959 -52.6215 -167.6779 -166.6309 70.6714 -44.9976 -48.7638 -171.4616 72.8695 71.7244 -50.9733 -166.6423 15.8399 -164.7435 139.5951 -40.9883 -105.2281 74.1884 17.2135 -163.3903 140.7481 -39.8557 -103.5052 75.891 -0.7757 179.8304 179.8076 0.4138 0.1914 -179.7634 179.6248 -0.33 0.2132 -179.7313 179.6199 -0.3246 -179.8062 0.1227 0.1444 -179.9268 -179.8023 0.0901 0.1369 -179.9708 177.5386 61.705 -57.7774 -63.3371 -179.1707 61.347 52.6872 -63.1464 177.3712 -0.0459 -179.9405 -179.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299815 0.000000 4.990507 5.516382 0.000000 6.154874 6.995470 9.872001 0.000000 2.796549 5.007506 6.410892 3.715935 0.000000 2.360364 4.173903 5.004019 4.900523 1.498775 0.000000 1.444928 4.984405 4.176632 6.157906 2.480100 1.549645 0.000000 3.731628 2.681578 4.869565 5.368162 2.468768 1.541324 2.513354 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2.455513 8.386843 4.633866 3.494509 2.189524 3.941827 1.106825 3.371794 2.155947 4.545718 2.702998 5.940856 4.828918 4.074109 7.091253 6.978469 3.820680 3.740774 2.487385 4.932285 4.343455 0.000000 2.601690 5.494141 2.949522 7.619825 4.145725 2.863955 2.158517 3.568589 1.108869 3.171393 2.164912 4.408306 2.953900 5.186978 4.843712 4.251836 6.490945 6.784783 4.331810 2.569219 3.082989 4.299900 4.350650 1.768327 0.000000 2.218183 6.078525 6.706316 4.038170 1.031134 2.055181 2.506529 3.366004 3.951608 4.565363 4.785735 5.852079 6.187734 2.089590 7.034475 7.178615 2.669491 7.516918 8.168191 2.546283 2.818385 3.822602 3.489848 4.631692 4.170113 0.000000 4.762050 4.512597 7.584624 2.773878 2.113955 2.762282 4.199911 2.788781 5.255137 4.252978 5.240523 4.967531 6.577716 1.109079 6.354152 7.053398 2.168360 5.719951 8.948188 3.072394 4.436069 2.297049 2.887244 6.223742 5.517866 2.988970 0.000000 4.230511 5.710174 7.664643 2.692932 2.179317 2.830325 4.162187 3.602104 5.188481 4.908882 5.543310 5.861189 6.888591 1.118003 7.137610 7.586677 2.173502 6.979202 9.061596 2.615807 4.736600 3.279751 4.054939 6.171504 5.120006 2.546290 1.789203 0.000000 0.989484 7.069636 5.015708 7.101674 3.650276 3.286513 2.032548 4.519550 2.676424 4.828504 4.136327 6.236662 5.150147 4.997527 6.942833 6.479442 5.740656 8.493542 6.364711 3.576944 2.400978 5.422260 4.780596 2.626897 2.841868 3.077255 5.699720 5.212105 0.000000 7.648645 2.774774 4.654437 9.817667 7.214457 6.003317 6.239459 4.726027 5.454721 3.465557 3.934461 2.184881 3.425567 7.690923 1.093601 2.168663 9.061623 2.560594 4.934218 6.144163 6.310464 4.791179 5.042310 5.897644 5.914867 8.007054 7.056135 7.947587 8.030463 0.000000 7.198819 4.653968 2.778622 10.865905 7.680143 6.277210 5.977302 5.461508 4.726445 3.941316 3.463454 3.427729 2.185275 8.479734 2.169643 1.093660 9.905511 4.930315 2.566342 6.311104 6.144951 5.892366 5.922721 4.797147 5.054636 8.227544 8.136243 8.644545 7.320573 2.479074 0.000000 4.632312 7.415457 9.125318 2.044682 2.746616 4.147046 4.985507 5.085083 6.400766 6.527967 7.055915 7.597188 8.478638 2.188694 8.921771 9.314032 1.104201 8.716284 10.582837 4.423413 5.176276 5.077850 5.048581 7.137552 6.530302 2.511571 3.093049 2.535840 5.423828 9.774332 10.394823 0.000000 5.133397 6.520037 9.054374 2.146456 2.700336 4.098419 5.021870 4.535823 6.455063 6.040130 6.814732 6.916730 8.221008 2.178266 8.294210 8.874224 1.109383 7.724422 10.480996 4.701559 4.911333 4.489961 4.163011 7.186232 6.845353 2.973658 2.506922 3.094181 5.907557 9.048179 9.965079 1.796011 0.000000 8.295828 2.132068 6.522915 9.103613 7.129816 6.289236 6.838026 4.763236 6.554318 4.109471 5.136977 2.780442 5.166476 7.357847 2.858902 4.210058 8.505433 1.108024 7.039114 6.658718 6.691420 4.574543 4.690277 7.117265 7.180656 8.069066 6.493308 7.810928 8.804693 2.348935 4.717183 9.392715 8.311100 0.000000 8.295653 2.132920 6.511310 8.842026 7.104349 6.164788 6.927326 4.750347 6.537496 4.095949 5.124615 2.773749 5.156634 7.124514 2.857913 4.205747 8.406566 1.108124 7.033949 6.232480 7.067116 4.285209 5.051377 7.267993 6.903321 8.046350 6.258701 7.327243 8.906142 2.358817 4.715599 9.282325 8.442259 1.808780 0.000000 8.369522 2.048093 7.508215 7.972931 6.700343 6.093079 7.009333 4.597510 6.998459 4.442079 5.728370 3.335051 6.097151 6.568845 3.947613 5.358050 7.626022 1.100255 8.223941 6.379446 6.970238 4.022339 4.565726 7.764384 7.512302 7.711354 5.568077 6.962909 9.040977 3.654004 6.028244 8.607235 7.501542 1.804466 1.805197 0.000000 7.125341 6.524151 2.131652 11.720393 8.333823 6.876112 6.273156 6.559441 4.760916 5.141048 4.105974 5.168854 2.779486 9.253563 4.213868 2.862539 10.693867 7.038317 1.107923 6.686418 6.658136 7.105474 7.195856 4.567238 4.707859 8.637505 9.162904 9.241215 7.054377 4.722737 2.357131 10.971524 10.897722 6.981557 6.740733 8.112407 0.000000 7.094247 6.514940 2.132894 11.896227 8.329665 6.962277 6.144972 6.547789 4.753484 5.132511 4.096356 5.161110 2.774061 9.410773 4.209270 2.859852 10.747435 7.035837 1.108097 7.060291 6.229125 7.265501 6.926657 4.289798 5.075965 8.630683 9.303804 9.605724 6.893158 4.719726 2.361420 11.038839 10.772513 6.743359 6.979308 8.109255 1.808813 0.000000 6.700654 7.509567 2.048337 12.022422 8.407239 7.043287 6.082489 7.005312 4.599145 5.732399 4.441422 6.099027 3.335478 9.526577 5.360549 3.950554 10.855876 8.223656 1.100265 6.960901 6.375180 7.755483 7.535966 4.015610 4.594843 8.524838 9.606982 9.576261 6.385244 6.032026 3.659823 10.986393 11.010580 8.113171 8.107007 9.273506 1.804461 1.805213 0.000000 6.670569 6.735698 10.115529 0.990417 4.058528 5.143699 6.468523 5.339024 7.676183 6.807642 7.791901 7.417897 9.138493 2.705764 8.811401 9.591859 2.021452 7.717246 11.494270 5.342392 6.634353 4.780964 5.260797 8.604124 7.856878 4.527270 2.562970 2.989995 7.586644 9.416326 10.668065 2.877252 2.416960 8.523616 8.260994 7.279811 11.697093 11.863202 12.121109 0.000000 0.5090090 0.1995500 0.1461344 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= 223 223 223 223 223 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 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= 12246 NPrTT= 61887 LenC2= 10653 LenP2D= 33842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.212163525590 -900.305216094212 -0.093052568622 -900.516259671346 -0.211043577134 -900.525325840901 -0.009066169556 -900.529696034600 -0.004370193698 -900.529994290131 -0.000298255532 -900.530015631437 -0.000021341306 -900.530021372996 -0.000005741559 -900.529957827373 0.000063545624 -900.529958136285 -0.000000308913 -900.529958104042 0.000000032244 -900.529958233043 -0.000000129001 -900.529958237217 -0.000000004175 -900.529958237643 -0.000000000426 -900.529958237671 -0.000000000028 -900.529958237667 0.000000000005 -900.529958238 16 8.969166471441e+02 -5.069449954440e+03 1.789654646515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14700270e+00 5.68756733e-01 -2.25498551e-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 8 8 8 7 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 1 1 1 -0.019043019 -0.010751345 0.009806371 -0.007886392 0.005043774 -0.002041003 0.001553840 -0.009478106 0.001735406 -0.026534302 0.003179999 0.013104074 0.004599434 0.001854833 0.014502732 -0.000331459 -0.001001536 -0.020575089 -0.000834300 0.008288866 0.009702648 -0.009900803 0.005696714 0.000737791 0.002313114 -0.007892458 -0.000895309 0.004951910 0.008195547 0.000705146 0.010046522 0.003295225 0.000034542 -0.009569658 -0.010740064 -0.000118737 -0.013709281 -0.005212429 -0.001023610 0.003449276 -0.005000046 -0.015816122 0.004605485 0.005135996 0.000274950 0.006429545 0.002615100 0.000204240 0.002900446 -0.002280628 0.002623233 -0.013982163 -0.000782006 -0.002063404 -0.005659131 -0.012856110 0.001102087 0.001504028 -0.002721408 -0.003299848 0.001378599 0.008320767 -0.000187524 0.003057227 -0.002919909 -0.001520760 -0.001487446 -0.003530152 0.004016314 -0.001716067 0.001733350 0.000717010 -0.003396231 0.000450147 -0.003447544 0.001139032 -0.000886337 0.001132502 -0.000679101 -0.001453601 -0.003269877 -0.001043791 -0.001627648 0.001015639 0.006605468 -0.011628266 -0.003930257 0.001996023 0.005426839 -0.000300638 0.005848794 -0.000091566 0.000699061 0.006059077 -0.001355047 -0.002554278 0.006808342 -0.003311691 -0.003771986 0.006826337 0.004337396 -0.004921777 0.005523387 0.005218314 0.005795496 0.002963173 0.008084656 -0.000343190 0.006049658 0.004579205 0.005507635 0.007140755 0.003552722 -0.005142728 0.008572903 -0.000169821 0.000915638 0.003450770 0.010680723 0.000891166 0.026534302 0.006650069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.543391496118 -900.543411328160 -0.000019832042 -900.543410832023 0.000000496138 -900.543411645303 -0.000000813280 -900.543411655703 -0.000000010401 -900.543411659323 -0.000000003619 -900.543411659859 -0.000000000537 -900.543411659923 -0.000000000064 -900.543411659909 0.000000000014 -900.543411660 9 8.962182700844e+02 -5.038233764790e+03 1.774366408052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 1.13234 0.85947 0.94111 0.92827 1.19450 0.96028 1.28445 0.45690 0.22262 0.49066 1.13232 0.85937 0.94334 0.90360 1.16377 0.95696 1.30996 0.37808 0.14493 0.47781 1.13232 0.85938 0.94299 0.90366 1.00234 1.11947 1.30928 0.17901 0.34774 0.47703 1.13238 0.85949 0.94843 0.90520 1.16584 0.98617 1.27876 0.45079 0.21125 0.50344 1.15933 0.83097 0.82723 0.80467 0.89084 0.96569 1.19360 0.10015 0.13266 0.44734 1.17435 0.81407 0.72947 0.55279 0.80243 0.88229 0.90889 -0.02171 0.03944 0.15473 1.17445 0.81400 0.73788 0.58114 0.86164 0.74985 0.92802 0.09000 0.02565 0.18761 1.17423 0.81410 0.72173 0.65207 0.86102 0.90063 0.92769 0.12062 0.15460 0.23039 1.17422 0.81411 0.72192 0.65273 0.88251 0.88524 0.92477 0.12915 0.18699 0.20456 1.17433 0.81377 0.74709 0.44938 0.90286 0.90492 0.79126 -0.04781 -0.12134 0.20644 1.17432 0.81378 0.74683 0.44869 0.90196 0.90162 0.79850 -0.11507 -0.03845 0.21302 1.17440 0.81385 0.76688 0.36051 0.89038 0.82174 0.83348 0.03059 -0.06647 0.20898 1.17440 0.81385 0.76689 0.35662 0.90186 0.80995 0.83419 -0.06780 0.03484 0.20723 1.17433 0.81426 0.73319 0.62086 0.84366 0.88600 0.90583 0.03256 0.16949 0.18392 1.17429 0.81408 0.74221 0.54401 0.90243 0.93089 0.80963 0.05146 0.13864 0.28593 1.17429 0.81408 0.74209 0.54517 0.93332 0.89917 0.81074 0.15329 0.03519 0.28600 1.17443 0.81420 0.74310 0.61653 0.79909 0.87345 0.90345 0.07717 0.17981 0.16019 1.17435 0.81431 0.74790 0.68426 0.93721 0.73481 0.96299 0.20166 0.08739 0.18882 1.17435 0.81431 0.74793 0.68418 0.69620 0.97750 0.96118 0.05857 0.23127 0.18777 0.51233 0.26910 0.51444 0.25865 0.51163 0.24112 0.50664 0.24543 0.51010 0.25563 0.50683 0.24448 0.49735 0.22428 0.51766 0.28448 0.51128 0.28619 0.48807 0.16881 0.51605 0.24743 0.51600 0.24668 0.51676 0.27385 0.51354 0.28206 0.51186 0.27001 0.51174 0.27050 0.51325 0.24523 0.51182 0.26921 0.51177 0.27056 0.51324 0.24533 0.49174 0.17658 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 O O N 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 H H H -0.470612 -0.270131 -0.273220 -0.441735 -0.352482 -0.036753 -0.150248 -0.557080 -0.576206 0.179105 0.154811 0.165658 0.167964 -0.364101 -0.393560 -0.393344 -0.341404 -0.533715 -0.533256 0.218574 0.226908 0.247246 0.247934 0.234271 0.248695 0.278365 0.197869 0.202523 0.343119 0.236529 0.237319 0.209393 0.204400 0.218131 0.217761 0.241523 0.218972 0.217668 0.241429 0.331680 0.00000 2.24380758e+00 7.22721480e-01 -3.39326537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7032 1.8370 -0.8625 6.0535 -121.1507 -93.0185 -117.5009 -5.4496 5.6812 1.7559 -10.5940 17.5382 -6.9442 -5.4496 5.6812 1.7559 375.0724 61.1299 -1.4917 32.3785 34.6250 -23.1917 29.6470 7.2773 -19.9681 -5.4665 -7583.3233 -2040.2179 -241.7019 -423.5779 243.4248 -102.8101 115.7332 -67.3140 88.0880 -1304.8462 -1171.7355 -466.5445 7.9734 -17.6144 -51.7183 0 -900.5434117 4.117E-9 3.818E-5 -7.8763768,13.0392197,-5.1628429,-4.0516696,4.2237992,1.3054889 C01 [X(C14H21N1O4)] 2.2438076 0.7227215 -0.3393265 @ -0.000014676 -0.000014322 0.000029433 -0.000051915 0.000017810 -0.000008468 0.000011949 -0.000051551 0.000017983 -0.000052150 -0.000056550 0.000005775 -0.000071868 -0.000021269 -0.000154247 0.000134948 0.000040601 0.000045764 -0.000046339 0.000031832 -0.000060725 -0.000079602 -0.000018772 -0.000001766 0.000036821 -0.000089419 0.000035464 0.000075326 0.000051080 0.000001876 0.000050217 0.000044925 0.000001904 -0.000039451 -0.000061654 -0.000006846 -0.000067377 -0.000007373 -0.000016724 -0.000057165 0.000127355 0.000116788 0.000054800 -0.000048752 0.000017525 -0.000021883 0.000071869 -0.000008992 0.000030774 -0.000026757 -0.000001079 -0.000016716 0.000017336 -0.000003436 -0.000000288 -0.000016511 0.000001350 -0.000013839 -0.000002466 0.000026210 0.000013301 0.000008428 -0.000003660 0.000025479 0.000005846 0.000008272 0.000002007 -0.000003212 -0.000000064 0.000001113 0.000011549 0.000009059 -0.000014086 0.000018086 -0.000004177 0.000018568 -0.000068242 0.000021235 0.000002781 -0.000019081 -0.000011574 0.000007349 -0.000003171 -0.000021716 0.000028624 -0.000011028 -0.000016070 0.000010900 -0.000012555 0.000002026 -0.000007608 0.000020173 -0.000000089 -0.000003040 0.000011470 -0.000017965 0.000005518 -0.000006068 -0.000006925 0.000009991 -0.000002045 0.000004032 0.000009822 -0.000001547 -0.000000843 0.000000732 -0.000014975 0.000001557 0.000003913 0.000010849 -0.000000002 0.000003636 0.000013306 0.000004611 -0.000011320 0.000008204 0.000000107 0.000030755 0.000046603 -0.000005606 246.15409999999986 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182453 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24470.inp" -scrdir="/scratch/" chk=000182453-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 000182453 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 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000430 0.000088 0.030965 0.007743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.622036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.1056475067 232 540 232 72 72 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 0 246.15409999999986 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.440437 0.000000 5.121535 5.627732 0.000000 6.208375 7.217480 10.058998 0.000000 2.748560 5.128548 6.477575 3.783352 0.000000 2.414012 4.273492 5.081747 4.999496 1.479259 0.000000 1.480481 5.046614 4.258008 6.219241 2.451576 1.535786 0.000000 3.784561 2.761896 4.958207 5.477249 2.497215 1.545936 2.508544 0.000000 2.483967 4.951570 2.762689 7.498063 3.820232 2.532584 1.537260 3.006663 0.000000 4.298126 2.394335 3.700953 6.966454 3.849795 2.567433 2.881225 1.520938 2.557943 0.000000 3.831336 3.697779 2.393378 7.806045 4.334792 2.918787 2.544949 2.565711 1.520833 1.413517 0.000000 5.725574 1.412610 4.220542 7.741383 5.034274 3.874285 4.299095 2.541893 3.857539 1.427743 2.448705 0.000000 5.019414 4.220440 1.413005 9.192043 5.761209 4.337056 3.851747 3.865602 2.542064 2.454060 1.426500 2.810465 0.000000 4.047922 5.318486 7.559260 2.500664 1.475725 2.503756 3.810829 3.125318 5.017175 4.585583 5.322221 5.540380 6.718836 0.000000 6.571879 2.490845 3.764957 9.125839 6.294870 5.023456 5.174890 3.847100 4.361339 2.469125 2.840922 1.408173 2.440480 6.883230 0.000000 6.275343 3.765002 2.492678 9.781081 6.602276 5.211485 4.995272 4.368112 3.845712 2.847725 2.466186 2.442489 1.407892 7.393825 1.415529 0.000000 4.881617 6.573101 8.912150 1.471954 2.469029 3.836589 4.903380 4.475226 6.275120 5.977101 6.699353 6.909437 8.115985 1.540448 8.278762 8.813833 0.000000 7.888478 1.461843 6.514011 8.311809 6.548605 5.729419 6.481478 4.222010 6.270286 3.732562 4.901661 2.454461 5.112809 6.619361 2.873262 4.288399 7.810943 0.000000 6.543384 6.515878 1.461896 11.473645 7.925509 6.517571 5.713748 6.277817 4.222947 4.906902 3.731464 5.115425 2.454612 8.977785 4.291278 2.876255 10.350469 7.162372 0.000000 2.675840 4.587273 5.067620 5.162136 2.165132 1.121062 2.149162 2.181800 2.685706 2.897438 3.098643 4.128340 4.403463 2.753737 5.174344 5.288444 4.191057 5.985342 6.467676 0.000000 2.127631 5.076056 4.585711 6.431188 2.709026 2.162537 1.111756 2.708572 2.191961 3.106038 2.908921 4.407767 4.131915 4.141624 5.288990 5.176445 5.040150 6.474851 5.982931 3.069471 0.000000 4.597397 2.459784 5.718360 5.061788 2.856546 2.194206 3.471612 1.104549 3.928435 2.147922 3.365306 2.698803 4.539847 2.931792 4.068282 4.824096 4.321779 3.823906 6.970765 2.476543 3.764980 0.000000 4.127251 2.925154 5.515787 5.447342 2.604984 2.161652 2.859821 1.109000 3.592094 2.166795 3.191762 2.942665 4.425793 3.297536 4.245702 4.851576 4.375550 4.307436 6.805960 3.078586 2.616461 1.763096 0.000000 2.839830 5.726612 2.455513 8.386843 4.633866 3.494509 2.189524 3.941828 1.106826 3.371794 2.155947 4.545718 2.702998 5.940856 4.828918 4.074108 7.091253 6.978469 3.820680 3.740775 2.487385 4.932285 4.343455 0.000000 2.601690 5.494142 2.949522 7.619825 4.145725 2.863955 2.158517 3.568590 1.108869 3.171393 2.164913 4.408306 2.953900 5.186978 4.843712 4.251836 6.490945 6.784783 4.331810 2.569220 3.082988 4.299901 4.350650 1.768327 0.000000 2.218184 6.078525 6.706317 4.038170 1.031134 2.055182 2.506529 3.366004 3.951609 4.565363 4.785736 5.852079 6.187733 2.089590 7.034475 7.178615 2.669491 7.516918 8.168191 2.546283 2.818385 3.822602 3.489848 4.631693 4.170113 0.000000 4.762050 4.512597 7.584623 2.773878 2.113954 2.762282 4.199911 2.788781 5.255136 4.252978 5.240522 4.967531 6.577716 1.109079 6.354153 7.053398 2.168360 5.719952 8.948188 3.072394 4.436068 2.297049 2.887243 6.223741 5.517866 2.988970 0.000000 4.230512 5.710174 7.664643 2.692932 2.179317 2.830325 4.162188 3.602105 5.188482 4.908882 5.543311 5.861190 6.888591 1.118003 7.137611 7.586677 2.173502 6.979203 9.061597 2.615807 4.736601 3.279751 4.054940 6.171504 5.120006 2.546290 1.789203 0.000000 0.989484 7.069637 5.015708 7.101674 3.650276 3.286513 2.032549 4.519551 2.676425 4.828504 4.136328 6.236662 5.150147 4.997527 6.942834 6.479443 5.740656 8.493542 6.364711 3.576944 2.400979 5.422260 4.780596 2.626898 2.841868 3.077254 5.699720 5.212105 0.000000 7.648645 2.774775 4.654436 9.817668 7.214457 6.003317 6.239460 4.726028 5.454721 3.465557 3.934461 2.184882 3.425567 7.690923 1.093600 2.168663 9.061623 2.560594 4.934218 6.144164 6.310464 4.791180 5.042310 5.897644 5.914867 8.007055 7.056135 7.947587 8.030464 0.000000 7.198820 4.653969 2.778622 10.865906 7.680144 6.277210 5.977302 5.461509 4.726445 3.941316 3.463454 3.427729 2.185276 8.479734 2.169643 1.093660 9.905511 4.930315 2.566342 6.311105 6.144950 5.892367 5.922721 4.797148 5.054637 8.227544 8.136244 8.644546 7.320574 2.479073 0.000000 4.632313 7.415457 9.125318 2.044682 2.746615 4.147047 4.985507 5.085083 6.400766 6.527966 7.055915 7.597188 8.478637 2.188694 8.921771 9.314031 1.104201 8.716284 10.582837 4.423412 5.176276 5.077849 5.048581 7.137552 6.530301 2.511571 3.093049 2.535841 5.423827 9.774332 10.394823 0.000000 5.133397 6.520036 9.054373 2.146455 2.700336 4.098419 5.021870 4.535823 6.455063 6.040129 6.814732 6.916730 8.221007 2.178266 8.294210 8.874223 1.109383 7.724422 10.480996 4.701559 4.911333 4.489960 4.163011 7.186232 6.845353 2.973657 2.506921 3.094180 5.907557 9.048179 9.965079 1.796010 0.000000 8.295828 2.132067 6.522915 9.103613 7.129816 6.289236 6.838026 4.763236 6.554318 4.109471 5.136977 2.780442 5.166475 7.357847 2.858901 4.210058 8.505433 1.108024 7.039114 6.658718 6.691419 4.574543 4.690276 7.117265 7.180656 8.069066 6.493308 7.810928 8.804693 2.348935 4.717182 9.392714 8.311099 0.000000 8.295653 2.132920 6.511309 8.842027 7.104349 6.164787 6.927326 4.750347 6.537495 4.095949 5.124614 2.773749 5.156634 7.124515 2.857912 4.205746 8.406566 1.108125 7.033949 6.232481 7.067115 4.285209 5.051376 7.267992 6.903321 8.046351 6.258702 7.327244 8.906142 2.358817 4.715599 9.282325 8.442259 1.808780 0.000000 8.369523 2.048093 7.508215 7.972932 6.700343 6.093079 7.009333 4.597510 6.998458 4.442079 5.728370 3.335052 6.097151 6.568845 3.947613 5.358051 7.626022 1.100256 8.223942 6.379447 6.970238 4.022340 4.565725 7.764384 7.512303 7.711355 5.568077 6.962909 9.040978 3.654005 6.028245 8.607235 7.501542 1.804466 1.805198 0.000000 7.125341 6.524152 2.131652 11.720394 8.333824 6.876112 6.273156 6.559442 4.760915 5.141049 4.105974 5.168854 2.779487 9.253563 4.213868 2.862539 10.693867 7.038317 1.107923 6.686418 6.658136 7.105474 7.195856 4.567238 4.707859 8.637506 9.162904 9.241216 7.054377 4.722737 2.357132 10.971524 10.897722 6.981558 6.740733 8.112408 0.000000 7.094246 6.514940 2.132894 11.896227 8.329665 6.962277 6.144972 6.547789 4.753483 5.132511 4.096355 5.161109 2.774061 9.410773 4.209270 2.859852 10.747435 7.035836 1.108098 7.060292 6.229125 7.265501 6.926656 4.289798 5.075965 8.630683 9.303804 9.605725 6.893158 4.719726 2.361420 11.038839 10.772513 6.743358 6.979307 8.109255 1.808814 0.000000 6.700653 7.509568 2.048337 12.022422 8.407240 7.043287 6.082488 7.005313 4.599145 5.732399 4.441423 6.099027 3.335478 9.526577 5.360550 3.950554 10.855877 8.223656 1.100265 6.960901 6.375179 7.755484 7.535967 4.015610 4.594843 8.524838 9.606982 9.576261 6.385244 6.032026 3.659823 10.986393 11.010580 8.113172 8.107007 9.273506 1.804461 1.805214 0.000000 6.670569 6.735698 10.115529 0.990418 4.058528 5.143699 6.468523 5.339024 7.676184 6.807642 7.791901 7.417898 9.138493 2.705765 8.811401 9.591859 2.021452 7.717246 11.494271 5.342392 6.634353 4.780964 5.260797 8.604124 7.856878 4.527270 2.562971 2.989995 7.586645 9.416327 10.668065 2.877252 2.416959 8.523616 8.260994 7.279811 11.697094 11.863202 12.121109 0.000000 C14H21NO4 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 0 246.15409999999986 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5090090 0.1995500 0.1461344 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= 12246 NPrTT= 61887 LenC2= 10653 LenP2D= 33842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.244180069375 -900.328587582130 -0.084407512755 -900.528235091599 -0.199647509468 -900.537990113153 -0.009755021555 -900.543085613526 -0.005095500373 -900.543484548327 -0.000398934801 -900.543503711261 -0.000019162934 -900.543510319093 -0.000006607831 -900.543368544301 0.000141774791 -900.543368956553 -0.000000412252 -900.543368908241 0.000000048313 -900.543369097822 -0.000000189581 -900.543369104991 -0.000000007169 -900.543369105338 -0.000000000347 -900.543369105414 -0.000000000076 -900.543369105400 0.000000000015 -900.543369105 16 8.962183579291e+02 -5.038233659779e+03 1.774366285238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 402653184 MDV= 37200005 LenX= 37200005 LenY= 37145740 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= 27028 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606200. 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= 27028 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= 1.15D-14 1.00D-09 XBig12= 3.12D+02 9.47D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.06D+02 1.85D+00. 120 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.40D-01 4.28D-02. 120 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.01D-04 8.12D-04. 68 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.03D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.35D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.00D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 555 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.161 9.802 202.484 3.233 -0.005 106.451 338.055 19.106 357.150 7.205 3.347 179.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3032.200S 2017-10-17T04:35:24.000+02:00 -18.78916 -18.78802 -18.75889 -18.74926 -13.96631 -9.95406 -9.95335 -9.95082 -9.94989 -9.94489 -9.93107 -9.91949 -9.91068 -9.90973 -9.90846 -9.90415 -9.90383 -9.89452 -9.88810 -0.96363 -0.96239 -0.92563 -0.91449 -0.81459 -0.78035 -0.72692 -0.69979 -0.67609 -0.65598 -0.64621 -0.62739 -0.61386 -0.57462 -0.54819 -0.53704 -0.52118 -0.49528 -0.47408 -0.46406 -0.45547 -0.44618 -0.43786 -0.42303 -0.41336 -0.41134 -0.40893 -0.39049 -0.38778 -0.38468 -0.37527 -0.36866 -0.36365 -0.35731 -0.35260 -0.34824 -0.33324 -0.32335 -0.31825 -0.31369 -0.30502 -0.29438 -0.28965 -0.28159 -0.27336 -0.26762 -0.26034 -0.24311 -0.21985 -0.20964 -0.20827 -0.17215 -0.16025 -0.03122 -0.01291 0.03723 0.04260 0.04426 0.04746 0.08413 0.08836 0.09675 0.09684 0.10373 0.10606 0.11980 0.12825 0.13343 0.14096 0.14439 0.14882 0.15194 0.15940 0.16303 0.16550 0.16906 0.17150 0.17430 0.17657 0.18235 0.18668 0.18918 0.19729 0.20038 0.21358 0.21756 0.22501 0.22691 0.22921 0.23186 0.24017 0.24895 0.26089 0.27033 0.27935 0.28517 0.28918 0.29554 0.29799 0.30429 0.30758 0.31623 0.32268 0.33000 0.34610 0.35037 0.35233 0.36144 0.36797 0.37896 0.38187 0.39172 0.39331 0.40184 0.40335 0.40550 0.41474 0.42353 0.43312 0.43551 0.45099 0.45922 0.45988 0.47287 0.49649 0.50835 0.51705 0.54028 0.54495 0.55682 0.56691 0.59273 0.61535 0.61968 0.63101 0.63934 0.66023 0.67999 0.68915 0.71943 0.72256 0.75316 0.77422 0.79102 0.80317 0.80693 0.81989 0.82525 0.83668 0.84470 0.85166 0.85623 0.87809 0.88569 0.91503 0.93039 0.93764 0.94994 0.95493 0.97622 0.98429 0.99752 1.03009 1.03278 1.03882 1.04549 1.05886 1.06177 1.07191 1.07942 1.09217 1.11152 1.11686 1.13111 1.13527 1.16157 1.18889 1.19629 1.22141 1.23480 1.24925 1.26380 1.27861 1.28317 1.36119 1.36130 1.42464 1.46877 1.50063 1.60208 1.64822 1.75459 1.77328 1.83760 22.32066 22.50486 22.51064 22.51906 22.55155 22.59344 22.59764 22.61853 22.65223 22.67608 22.70046 22.73679 22.74751 22.82778 31.56245 41.48446 41.53670 41.54809 41.58108 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 O O N 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 H H H -0.470673 -0.270094 -0.273212 -0.441736 -0.352527 -0.036963 -0.149945 -0.557006 -0.576112 0.179321 0.154667 0.165535 0.167905 -0.364087 -0.393411 -0.393398 -0.341392 -0.533721 -0.533278 0.218599 0.226840 0.247200 0.247888 0.234235 0.248657 0.278383 0.197862 0.202538 0.343119 0.236498 0.237341 0.209388 0.204393 0.218130 0.217770 0.241522 0.218974 0.217678 0.241435 0.331678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.127555 -0.270094 -0.273212 -0.110057 -0.074145 0.181636 0.076895 -0.061918 -0.093221 0.179321 0.154667 0.165535 0.167905 0.036314 -0.156913 -0.156057 0.072389 0.143701 0.144809 0.00000 -2.26995263e+00 6.37400765e-01 3.35814169e-01 2.18160611e+02 9.80197310e+00 2.02483634e+02 3.23345178e+00 -4.73182503e-03 1.06450779e+02 -9.0619 -3.1324 -0.0004 -0.0002 0.0008 5.8597 26.6046 46.4670 52.5287 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 26.6006 46.4524 52.5078 67.0400 81.4208 91.5017 106.9432 132.6803 147.5031 161.0541 175.2669 185.9144 222.4966 236.1197 251.9674 262.0194 270.4530 277.0381 312.3395 316.2623 320.2257 358.6881 374.5695 382.4322 415.2372 444.0887 480.9759 512.5344 526.1165 544.9242 569.3523 598.0159 637.2369 684.8410 697.4936 735.5065 758.8191 785.9927 816.6242 825.1081 893.5547 895.0372 912.9115 927.7401 963.2998 979.6398 1014.3830 1040.2354 1044.7092 1050.6543 1056.5719 1077.5000 1087.8477 1110.3762 1113.6101 1114.8728 1139.6144 1142.6234 1157.6304 1158.9868 1181.6691 1192.7067 1193.8301 1200.1552 1228.3236 1231.9078 1251.1410 1272.2073 1285.0627 1296.1103 1303.1594 1313.0029 1326.3628 1348.7645 1360.7727 1384.3240 1390.1344 1411.9734 1432.1078 1436.5200 1444.4840 1461.0555 1464.1975 1466.1550 1466.1905 1470.2500 1473.3232 1475.2610 1480.2840 1482.3191 1493.4348 1599.4619 1609.0677 2852.0194 2880.2069 2953.0909 2954.5431 2963.9857 2978.7167 2979.6367 2980.8467 2988.5703 3032.0740 3038.5599 3039.7269 3046.1708 3069.0833 3119.3793 3119.6110 3151.3630 3172.0036 3421.4888 3561.9177 3577.8753 5.1618 4.7947 2.0334 2.7882 3.1237 3.5272 4.0327 3.4124 3.4144 4.0106 3.3290 2.8808 4.6420 1.0813 1.6707 1.1735 2.2991 1.9217 3.3270 2.5082 1.6046 3.0039 6.0686 4.7954 5.1023 3.7839 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