Gaussian 09 GINC-KIMIK2028 CBGUSER 000249860 EM64L-G09RevD.01 2-Feb-2018 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 204.1405999999999 0 1 AuxInfo=1/0/N:16,14,13,10,11,7,8,9,5,12,15,6,4,3,1,2/E:(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:36O1O1NNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8s10;s1s4s6;s9;s9;s2s3s4;s13;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28020.inp" -scrdir="/scratch/" chk=000249860.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 000249860 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 16 12 15 6 15 27 12 15 33 6 7 8 17 9 12 10 18 19 11 20 21 13 14 22 11 23 24 25 26 16 28 29 30 31 32 34 35 36 1.203 1.2068 1.5003 1.4144 1.0149 1.4234 1.4394 1.0157 1.5478 1.5445 1.5448 1.1211 1.5623 1.5612 1.5376 1.1033 1.1032 1.5405 1.1032 1.103 1.5445 1.5305 1.119 1.5405 1.1025 1.1044 1.1033 1.1033 1.5265 1.108 1.1092 1.1012 1.0975 1.0946 1.0967 1.0959 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 12 12 15 6 6 6 7 7 8 3 3 3 5 5 9 5 5 5 10 10 18 5 5 5 11 11 20 6 6 6 13 13 14 7 7 7 11 11 23 8 8 8 10 10 25 1 1 4 9 9 9 16 16 28 9 9 9 30 30 31 2 2 3 13 13 13 34 34 35 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 27 27 15 33 33 7 8 17 8 17 17 5 9 12 9 12 12 10 18 19 18 19 19 11 20 21 20 21 21 13 14 22 14 22 22 11 23 24 23 24 24 10 25 26 25 26 26 4 6 6 16 28 29 28 29 29 30 31 32 31 32 32 3 4 4 34 35 36 35 36 36 111.9653 119.2818 120.9843 112.2843 124.8446 122.8407 114.0473 113.5649 107.1138 105.7351 107.6493 108.4954 112.308 109.3952 102.2943 112.7451 109.2236 110.3826 105.5423 112.1004 111.3106 110.1025 111.6905 106.1942 106.6765 110.8257 111.8909 111.2857 110.3006 105.9372 111.5146 110.6508 106.9491 110.509 108.1656 108.9211 106.8713 111.2333 110.587 111.4697 110.5291 106.2073 107.4735 110.973 110.6968 110.7227 110.9019 106.1163 123.7341 129.8378 106.4269 112.041 109.96 110.1967 109.7271 108.7932 105.933 111.8045 110.8613 112.4616 106.7406 107.5749 107.0996 127.7029 125.7091 106.5446 110.8657 111.7789 111.8378 107.2949 107.2618 107.5626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 15 27 27 27 6 6 27 27 15 15 33 33 12 12 33 33 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 3 3 3 5 5 5 12 12 12 3 3 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 14 14 14 22 22 22 6 6 6 13 13 13 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 28 28 28 29 29 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 15 15 15 15 12 12 12 12 15 15 15 15 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 5 9 12 5 9 12 2 4 2 4 1 6 1 6 2 3 2 3 3 9 12 3 9 12 3 9 12 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 13 14 22 13 14 22 13 14 22 1 4 1 4 1 4 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 16 28 29 16 28 29 16 28 29 30 31 32 30 31 32 30 31 32 8 25 26 8 25 26 8 25 26 34 35 36 34 35 36 34 35 36 110.1927 -123.8274 -6.7861 -39.415 86.5649 -156.3938 -175.1907 7.1183 -26.1695 156.1395 -179.4408 0.1978 2.5252 -177.8362 177.809 -4.4408 -4.1113 173.6389 -57.1855 178.6741 55.5712 64.0531 -60.0873 176.8098 -176.1835 59.6761 -63.4268 153.8487 33.9829 -84.8009 28.3596 -91.5061 149.71 -87.4576 152.6766 33.8927 -147.9724 90.7359 -27.2624 -22.1864 -143.4781 98.5236 93.0527 -28.239 -146.2373 56.8741 -179.6886 -61.1907 -177.3969 -53.9596 64.5383 -54.9422 68.4951 -173.0069 -176.5847 3.8067 64.2435 -115.365 -60.2541 120.1373 -23.7629 -145.6442 96.5931 97.4108 -24.4705 -142.2332 -144.8663 93.2524 -24.5104 7.5498 -113.6451 128.7989 128.5484 7.3536 -110.2024 -114.1726 124.6325 7.0765 -164.9734 72.719 -43.691 71.5088 -50.7988 -167.2088 -47.6419 -169.9495 73.6405 -54.1649 -173.1419 66.9874 69.851 -49.126 -168.9968 -171.457 69.566 -50.3047 10.0775 131.4293 -111.043 131.8098 -106.8384 10.6893 -110.3155 11.0363 128.564 -179.5612 60.7752 -59.9002 -57.121 -176.7847 62.54 58.3514 -61.3122 178.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8759 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.13D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00283 0.00315 0.00377 0.00425 0.00447 0.00468 0.00620 0.00842 0.01071 0.01270 0.01338 0.01941 0.01982 0.03383 0.03529 0.03613 0.03781 0.04049 0.04068 0.04306 0.04354 0.04792 0.04881 0.05067 0.05081 0.05149 0.05436 0.05441 0.05477 0.05570 0.05581 0.05616 0.05682 0.06214 0.06725 0.06919 0.07069 0.07130 0.07216 0.08448 0.08668 0.09047 0.09499 0.11223 0.12146 0.12283 0.13853 0.15379 0.15946 0.15992 0.16001 0.16009 0.16017 0.16022 0.16145 0.17967 0.18556 0.19387 0.20463 0.21358 0.23327 0.23662 0.24913 0.25427 0.26183 0.26413 0.26546 0.27381 0.27733 0.28322 0.28518 0.29063 0.29461 0.29862 0.30889 0.31526 0.31626 0.31957 0.32730 0.32816 0.33164 0.33292 0.33319 0.33323 0.33334 0.33370 0.33392 0.33403 0.33655 0.34011 0.34068 0.34171 0.34443 0.34625 0.37023 0.39643 0.40935 0.45080 0.45336 0.81027 1.02155 RFO step: Lambda=-7.30656512D-07. 1 2 3 0.00212896 0.00000289 0.00000000 0.00000255 0.00000173 0.00000173 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 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 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.37293 2.37043 2.80155 2.61790 1.92356 2.63983 2.70809 1.92826 2.95183 2.93079 2.94056 2.09207 2.98980 2.94202 2.92643 2.09324 2.08723 2.95801 2.08695 2.09491 2.93971 2.92528 2.10207 2.95683 2.08658 2.09072 2.08732 2.08787 2.91824 2.09492 2.09187 2.08652 2.08651 2.08607 2.08848 2.09174 2.08799 1.99911 2.16769 2.11609 1.97679 2.17669 2.12963 2.01157 2.00358 1.85607 1.80294 1.87671 1.90895 1.95275 1.92915 1.75832 1.96971 1.90223 1.94073 1.79830 1.92072 1.96700 1.92703 1.96568 1.88469 1.84068 1.96200 1.92177 1.95950 1.91410 1.86632 1.94736 1.96518 1.83708 1.93926 1.87630 1.89279 1.83404 1.96286 1.91337 1.96144 1.92154 1.87093 1.85103 1.94373 1.92847 1.93833 1.93868 1.86494 2.20524 2.21798 1.85986 1.98139 1.90251 1.90889 1.91080 1.89067 1.86610 1.93144 1.91912 1.96135 1.89064 1.88937 1.86953 2.25501 2.19749 1.83068 1.93207 1.93816 1.95674 1.87854 1.87404 1.88107 2.02319 -2.04892 0.00442 -1.14424 1.06684 3.12017 3.13806 -0.00157 0.02146 -3.11817 -3.12144 0.00525 0.00757 3.13427 3.14096 -0.00251 0.01156 -3.13190 -0.93567 -3.12457 0.99344 1.15659 -1.03231 3.08570 -3.01324 1.08103 -1.08414 2.92593 0.87088 -1.23388 0.72652 -1.32853 2.84990 -1.29115 2.93698 0.83222 -2.75698 1.38561 -0.69327 -0.55247 -2.69306 1.51124 1.44207 -0.69852 -2.77740 1.02351 -3.06511 -1.00636 -3.05807 -0.86349 1.19525 -0.91421 1.28036 -2.94408 3.12102 -0.00553 1.06487 -2.06168 -1.11734 2.03929 -0.62192 -2.76098 1.44262 1.42869 -0.71037 -2.78995 -2.74619 1.39793 -0.68165 0.16941 -1.94135 2.27201 2.31160 0.20084 -1.86899 -1.89944 2.27299 0.20316 -2.82978 1.31852 -0.71611 1.24460 -0.89028 -2.92492 -0.82396 -2.95884 1.28971 -0.97668 -3.06468 1.13779 1.22227 -0.86573 -2.94645 -3.00231 1.19287 -0.88785 0.27925 2.39349 -1.81671 2.41923 -1.74971 0.32327 -1.77977 0.33447 2.40746 3.10235 1.01674 -1.08863 -1.05055 -3.13616 1.04164 0.97849 -1.10712 3.07069 0.00022 0.00020 0.00010 0.00009 0.00001 0.00012 -0.00003 -0.00005 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00007 0.00001 0.00004 0.00001 -0.00006 0.00005 -0.00006 0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00005 0.00000 -0.00010 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00017 -0.00011 -0.00001 -0.00007 -0.00002 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00007 -0.00005 -0.00002 -0.00009 0.00001 0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00005 -0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 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0.00400 0.00382 0.00416 0.00454 -0.00020 -0.00033 -0.00054 0.00047 0.00034 0.00013 -0.00028 -0.00042 -0.00062 0.00059 -0.00014 0.00017 -0.00056 0.00098 0.00025 -0.00094 -0.00048 -0.00075 -0.00075 -0.00029 -0.00056 -0.00050 -0.00005 -0.00032 -0.00388 -0.00429 -0.00443 -0.00463 -0.00503 -0.00518 -0.00469 -0.00510 -0.00524 -0.00165 -0.00116 -0.00153 -0.00162 -0.00113 -0.00150 -0.00136 -0.00086 -0.00124 0.00027 0.00034 0.00045 0.00059 0.00066 0.00077 0.00044 0.00051 0.00061 0.00299 0.00327 0.00323 0.00268 0.00295 0.00292 0.00283 0.00310 0.00307 0.00069 0.00062 0.00077 0.00020 0.00012 0.00027 0.00028 0.00021 0.00036 0.00028 0.00029 0.00012 0.00015 0.00001 0.00009 -0.00013 -0.00010 0.00030 0.00014 0.00013 -0.00006 0.00003 -0.00016 0.00007 -0.00021 0.00007 0.00011 0.00007 -0.00016 0.00015 -0.00009 0.00004 -0.00009 0.00004 -0.00015 -0.00004 -0.00003 0.00007 -0.00007 -0.00003 -0.00006 0.00001 -0.00001 -0.00004 -0.00009 0.00001 -0.00008 0.00018 -0.00008 0.00016 -0.00017 0.00001 0.00019 -0.00016 -0.00042 0.00071 -0.00001 -0.00032 0.00039 0.00046 0.00010 -0.00053 -0.00017 -0.00019 0.00024 0.00006 -0.00009 -0.00039 0.00013 0.00004 0.00025 -0.00036 0.00021 0.00003 0.00019 -0.00030 0.00069 -0.00034 0.00003 -0.00032 0.00008 -0.00012 0.00002 0.00013 -0.00005 -0.00014 0.00001 0.00003 0.00022 0.00001 -0.00002 0.00015 -0.00038 0.00000 0.00030 -0.00018 -0.00011 -0.00025 -0.00020 0.00051 -0.00020 0.00004 0.00012 -0.00017 -0.00020 0.00000 0.00007 0.00018 0.00013 -0.00009 0.00016 -0.00007 0.00014 -0.00003 -0.00009 0.00000 0.00005 -0.00007 -0.00033 -0.00037 -0.00034 0.00064 0.00059 0.00062 -0.00018 0.00045 -0.00112 -0.00049 -0.00086 0.00018 -0.00088 0.00016 0.00023 -0.00038 0.00025 -0.00036 -0.00058 -0.00110 -0.00036 0.00041 -0.00010 0.00064 -0.00039 -0.00091 -0.00017 -0.00140 -0.00110 -0.00114 -0.00185 -0.00156 -0.00160 -0.00182 -0.00152 -0.00156 0.00229 0.00231 0.00277 0.00297 0.00298 0.00345 0.00318 0.00319 0.00365 0.00033 0.00018 -0.00012 0.00081 0.00066 0.00035 0.00005 -0.00009 -0.00040 0.00114 0.00009 0.00072 -0.00033 0.00165 0.00060 0.00010 0.00018 0.00010 0.00012 0.00020 0.00012 -0.00002 0.00007 -0.00002 -0.00295 -0.00328 -0.00328 -0.00321 -0.00354 -0.00354 -0.00343 -0.00376 -0.00376 -0.00335 -0.00278 -0.00310 -0.00318 -0.00261 -0.00293 -0.00290 -0.00233 -0.00265 0.00013 0.00027 0.00024 0.00053 0.00067 0.00065 0.00036 0.00050 0.00048 0.00178 0.00203 0.00188 0.00188 0.00212 0.00197 0.00183 0.00207 0.00192 0.00120 0.00113 0.00130 0.00063 0.00056 0.00073 0.00069 0.00061 0.00079 2.37320 2.37072 2.80167 2.61805 1.92356 2.63993 2.70795 1.92816 2.95213 2.93093 2.94069 2.09201 2.98984 2.94186 2.92650 2.09303 2.08729 2.95813 2.08702 2.09475 2.93986 2.92519 2.10211 2.95674 2.08662 2.09057 2.08729 2.08784 2.91831 2.09485 2.09184 2.08647 2.08653 2.08606 2.08844 2.09165 2.08800 1.99904 2.16787 2.11601 1.97695 2.17653 2.12964 2.01176 2.00343 1.85565 1.80365 1.87671 1.90863 1.95314 1.92962 1.75842 1.96918 1.90206 1.94054 1.79854 1.92078 1.96691 1.92664 1.96581 1.88473 1.84093 1.96164 1.92198 1.95953 1.91429 1.86602 1.94805 1.96484 1.83711 1.93894 1.87638 1.89267 1.83406 1.96299 1.91332 1.96129 1.92156 1.87096 1.85125 1.94375 1.92845 1.93848 1.93830 1.86494 2.20555 2.21780 1.85975 1.98114 1.90231 1.90940 1.91060 1.89071 1.86622 1.93128 1.91892 1.96135 1.89071 1.88955 1.86965 2.25492 2.19765 1.83061 1.93221 1.93813 1.95665 1.87854 1.87409 1.88100 2.02287 -2.04929 0.00408 -1.14360 1.06743 3.12080 3.13788 -0.00112 0.02034 -3.11866 -3.12230 0.00543 0.00669 3.13442 3.14119 -0.00289 0.01181 -3.13226 -0.93625 -3.12567 0.99308 1.15701 -1.03241 3.08634 -3.01364 1.08013 -1.08431 2.92454 0.86978 -1.23501 0.72467 -1.33009 2.84830 -1.29297 2.93546 0.83067 -2.75469 1.38792 -0.69050 -0.54950 -2.69008 1.51469 1.44525 -0.69533 -2.77375 1.02384 -3.06492 -1.00648 -3.05726 -0.86283 1.19561 -0.91416 1.28027 -2.94448 3.12216 -0.00544 1.06559 -2.06202 -1.11569 2.03989 -0.62182 -2.76080 1.44272 1.42881 -0.71017 -2.78983 -2.74620 1.39800 -0.68166 0.16646 -1.94462 2.26873 2.30839 0.19730 -1.87253 -1.90287 2.26923 0.19940 -2.83313 1.31575 -0.71921 1.24142 -0.89289 -2.92785 -0.82686 -2.96117 1.28705 -0.97655 -3.06442 1.13803 1.22281 -0.86506 -2.94580 -3.00195 1.19337 -0.88737 0.28103 2.39551 -1.81483 2.42111 -1.74760 0.32524 -1.77794 0.33654 2.40938 3.10356 1.01787 -1.08733 -1.04992 -3.13560 1.04237 0.97918 -1.10650 3.07148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000038 0.008915 0.002129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.414786e-06 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 16 12 15 6 15 27 12 15 33 6 7 8 17 9 12 10 18 19 11 20 21 13 14 22 11 23 24 25 26 16 28 29 30 31 32 34 35 36 1.2557 1.2544 1.4825 1.3853 1.0179 1.3969 1.4331 1.0204 1.562 1.5509 1.5561 1.1071 1.5821 1.5568 1.5486 1.1077 1.1045 1.5653 1.1044 1.1086 1.5556 1.548 1.1124 1.5647 1.1042 1.1064 1.1046 1.1049 1.5443 1.1086 1.107 1.1041 1.1041 1.1039 1.1052 1.1069 1.1049 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-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 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 6 6 15 12 12 15 6 6 6 7 7 8 3 3 3 5 5 9 5 5 5 10 10 18 5 5 5 11 11 20 6 6 6 13 13 14 7 7 7 11 11 23 8 8 8 10 10 25 1 1 4 9 9 9 16 16 28 9 9 9 30 30 31 2 2 3 13 13 13 34 34 35 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 27 27 15 33 33 7 8 17 8 17 17 5 9 12 9 12 12 10 18 19 18 19 19 11 20 21 20 21 21 13 14 22 14 22 22 11 23 24 23 24 24 10 25 26 25 26 26 4 6 6 16 28 29 28 29 29 30 31 32 31 32 32 3 4 4 34 35 36 35 36 36 114.5408 124.1993 121.2431 113.2616 124.7153 122.019 115.2544 114.7969 106.3451 103.3008 107.5278 109.3748 111.8845 110.5323 100.744 112.8562 108.9897 111.1954 103.035 110.0492 112.7009 110.4109 112.6252 107.9845 105.4631 112.4141 110.1094 112.2712 109.6697 106.9322 111.5756 112.5968 105.2572 111.1114 107.5041 108.4487 105.0827 112.4635 109.6281 112.382 110.0964 107.1964 106.056 111.3678 110.493 111.0582 111.0779 106.8532 126.3512 127.0806 106.562 113.5253 109.0056 109.3715 109.481 108.3274 106.9198 110.6636 109.9572 112.3771 108.3257 108.253 107.116 129.2023 125.9071 104.8905 110.6993 111.0484 112.1127 107.6323 107.3745 107.7772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0002|-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 = 0.0|-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 = 0.0|-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 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 15 15 15 27 27 27 6 6 27 27 15 15 33 33 12 12 33 33 7 7 7 8 8 8 17 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 3 3 3 5 5 5 12 12 12 3 3 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 14 14 14 22 22 22 6 6 6 13 13 13 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 28 28 28 29 29 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 6 6 6 6 6 6 15 15 15 15 12 12 12 12 15 15 15 15 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 5 9 12 5 9 12 2 4 2 4 1 6 1 6 2 3 2 3 3 9 12 3 9 12 3 9 12 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 13 14 22 13 14 22 13 14 22 1 4 1 4 1 4 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 16 28 29 16 28 29 16 28 29 30 31 32 30 31 32 30 31 32 8 25 26 8 25 26 8 25 26 34 35 36 34 35 36 34 35 115.9204 -117.3943 0.2531 -65.56 61.1253 178.7727 179.7976 -0.0902 1.2297 -178.6581 -178.8455 0.3011 0.4336 179.5802 179.9637 -0.1437 0.6626 -179.4448 -53.6097 -179.0248 56.9199 66.2678 -59.1473 176.7974 -172.6462 61.9387 -62.1166 167.6437 49.8975 -70.696 41.6268 -76.1194 163.2871 -73.9775 168.2764 47.6829 -157.9635 79.3897 -39.7216 -31.6543 -154.3011 86.5876 82.6248 -40.022 -159.1333 58.6425 -175.6177 -57.6602 -175.2143 -49.4745 68.483 -52.3806 73.3591 -168.6834 178.8214 -0.317 61.0127 -118.1257 -64.0186 116.843 -35.6334 -158.1927 82.6561 81.8581 -40.7013 -159.8525 -157.3449 80.0958 -39.0554 9.7066 -111.2309 130.1764 132.4449 11.5074 -107.0853 -108.8297 130.2328 11.6401 -162.1345 75.5459 -41.0303 71.3102 -51.0095 -167.5856 -47.2095 -169.5292 73.8947 -55.9596 -175.5934 65.1903 70.0311 -49.6027 -168.819 -172.02 68.3462 -50.8701 15.9996 137.1368 -104.0899 138.6116 -100.2513 18.5221 -101.9734 19.1638 137.9371 177.7518 58.2552 -62.3741 -60.1922 -179.6888 59.6819 56.0636 -63.433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 204.1405999999999 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7.387072 6.527878 3.547175 8.516254 8.084840 5.105581 2.193780 4.181093 5.312020 1.105175 6.315660 7.413940 7.688597 6.279494 6.286159 3.739716 9.407584 8.916355 8.593574 8.579439 5.104283 2.529452 2.484369 4.561812 3.756899 5.154721 5.933654 0.000000 5.700962 5.813919 4.318107 5.484109 5.299873 4.189870 6.659375 5.319913 2.849352 7.574107 6.877721 5.059820 2.199509 3.621228 5.123841 1.106901 5.606713 6.676849 7.191703 4.960713 4.983208 2.517059 8.458303 8.049139 7.333527 7.273104 4.223747 3.108356 2.538513 4.388206 3.238745 4.331611 6.266623 1.785427 0.000000 5.191568 6.636666 5.035529 5.657978 5.465737 4.414816 6.914284 5.766863 2.896622 7.834475 7.293655 4.944538 2.211378 2.930626 5.747967 1.104916 5.425858 7.178424 7.254371 5.278769 5.764309 3.074027 8.829919 8.079445 7.604402 7.914938 5.250436 2.547240 3.102599 3.452296 2.193437 3.809954 6.341099 1.780884 1.786867 0.000000 0.6326607 0.4395595 0.3477498 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8752 LenP2D= 29182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.11D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -727.849089098365 -727.734906296826 0.114182801540 -728.155916331493 -0.421010034667 -728.212165750706 -0.056249419212 -728.299936487774 -0.087770737068 -728.312144202721 -0.012207714947 -728.312661783273 -0.000517580553 -728.312712905766 -0.000051122492 -728.312717732971 -0.000004827206 -728.312548228211 0.000169504761 -728.312548344446 -0.000000116235 -728.312548529346 -0.000000184900 -728.312548627052 -0.000000097707 -728.312548658036 -0.000000030984 -728.312548659038 -0.000000001001 -728.312548659081 -0.000000000044 -728.312548659109 -0.000000000028 -728.312548659 17 7.252535741872e+02 -4.132998889055e+03 1.461428806946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.95101011e-01 -1.05200019e+00 2.48700916e-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 8 8 7 7 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 -0.008765526 -0.025188087 -0.072723845 -0.003103927 0.058440051 0.039327080 0.001023556 0.005427808 -0.028345295 0.007683116 -0.021338951 0.014309468 0.000705907 -0.003899869 -0.010855482 -0.006562958 0.004937838 0.005176606 -0.000359541 0.005621044 -0.004061688 -0.003613788 -0.006883887 0.002010806 0.000171655 0.000385975 0.000765139 0.009285876 0.004942371 -0.005830010 0.009021817 -0.005668024 0.007098528 0.005700655 0.037355716 0.071041504 -0.000575033 0.006742410 0.002968262 -0.002593262 -0.007030334 -0.006427672 0.001816086 -0.055857250 -0.031827581 -0.005677814 -0.001260642 -0.000436801 -0.000360439 0.006218509 0.006961514 -0.002078462 0.000170025 0.003198954 -0.000505893 0.000641073 -0.001026677 -0.001286028 -0.001037087 0.000991861 -0.001580987 0.001294519 0.002643675 -0.001576153 0.003447329 -0.003443796 0.001292707 0.001212450 -0.000193404 -0.000366789 -0.000860202 -0.000915912 0.000769264 -0.000735176 -0.000001846 0.000244786 0.000050343 0.001347485 -0.000749178 0.002588205 0.006775350 0.000682740 -0.001204042 -0.001651907 0.001942454 -0.001919981 -0.000276159 0.000134119 0.002241871 -0.000513210 -0.002040742 -0.003802309 0.001899770 0.005244102 -0.003820784 -0.000001086 -0.000718978 0.003350351 -0.001920003 -0.005544606 0.001360369 0.000807688 0.003258240 -0.001400991 0.006004875 -0.000916974 -0.004520641 -0.002876190 0.072723845 0.015026560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.327529470138 -728.327781277782 -0.000251807643 -728.327780471579 0.000000806203 -728.327890701894 -0.000110230315 -728.327889500279 0.000001201614 -728.327891300224 -0.000001799944 -728.327891357458 -0.000000057235 -728.327891360727 -0.000000003268 -728.327891361170 -0.000000000444 -728.327891361297 -0.000000000127 -728.327891361305 -0.000000000008 -728.327891361 11 7.246938101962e+02 -4.111758906375e+03 1.451126620982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 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 -18.761317 -18.750066 -14.052859 -14.037922 -10.043837 -10.024001 -9.972747 -9.921885 -9.915600 -9.904254 -9.898313 -9.897310 -9.895402 -9.894514 -9.888378 -9.885862 -0.989653 -0.963772 -0.901240 -0.834887 -0.769078 -0.740578 -0.689144 -0.652540 -0.644978 -0.629870 -0.603335 -0.583325 -0.563383 -0.521392 -0.516681 -0.505511 -0.471632 -0.463225 -0.450365 -0.435674 -0.426599 -0.408287 -0.396734 -0.386001 -0.377129 -0.374132 -0.369300 -0.365987 -0.349755 -0.344502 -0.339767 -0.327782 -0.323162 -0.308034 -0.303022 -0.298728 -0.294502 -0.289341 -0.287104 -0.283011 -0.279460 -0.251861 -0.239875 -0.228526 -0.216864 -0.060420 0.003472 0.037863 0.063022 0.070290 0.078593 0.086545 0.091916 0.095219 0.098371 0.106513 0.112809 0.116535 0.120077 0.128248 0.135013 0.138089 0.147674 0.148285 0.152939 0.163605 0.171543 0.178592 0.180870 0.187029 0.191773 0.198283 0.207194 0.208305 0.220225 0.222592 0.228145 0.232477 0.238043 0.244911 0.253971 0.260865 0.263858 0.270875 0.276117 0.278682 0.286948 0.290019 0.303830 0.322569 0.326545 0.332851 0.336426 0.355290 0.360187 0.374206 0.383191 0.386416 0.394863 0.401757 0.412949 0.419129 0.432817 0.441618 0.449287 0.456884 0.470934 0.472906 0.478201 0.492180 0.499398 0.506443 0.527154 0.537948 0.542978 0.556928 0.570401 0.581712 0.634046 0.650003 0.659274 0.703750 0.711098 0.718998 0.756851 0.787207 0.796316 0.800322 0.805559 0.836374 0.861547 0.868776 0.879225 0.891061 0.910972 0.929182 0.946789 0.960467 0.972246 0.990171 1.015139 1.024646 1.030295 1.044938 1.062030 1.079026 1.083892 1.102662 1.125131 1.147046 1.156683 1.161186 1.179137 1.192424 1.205706 1.228993 1.239454 1.240383 1.257044 1.267667 1.337166 1.364706 1.456296 1.502721 1.513162 1.537817 1.647997 1.767807 22.372120 22.420186 22.534481 22.555909 22.601129 22.615092 22.624566 22.663573 22.673950 22.677788 22.695410 22.703126 31.469777 31.527129 41.531615 41.565216 29.116901 29.117700 22.043099 22.044288 15.958830 15.955623 15.958211 15.958771 15.957326 15.957536 15.958653 15.957624 15.958309 15.956796 15.957334 15.956133 2.224810 2.626429 2.274063 2.034765 1.411946 1.401523 1.506593 1.405576 1.415963 1.547111 1.542993 1.632303 1.528023 1.306087 1.352690 1.398328 1.465090 1.625770 1.120190 0.948700 1.146242 1.184916 1.216047 1.830850 1.580593 1.082658 1.492303 1.834624 1.605207 1.285378 1.128882 1.281199 1.161994 1.326970 1.271553 1.276265 1.286935 1.152120 1.262624 1.371327 1.164390 2.143068 2.319079 1.963863 2.395731 2.235263 2.312178 1.396328 1.361020 1.188284 1.231774 1.116543 1.320341 1.196494 1.382252 1.168501 1.134338 1.085375 1.186663 1.528109 1.041083 1.273029 1.216507 1.187661 1.376692 1.591515 1.210746 1.102391 1.343883 1.696655 1.331895 1.357598 1.957745 1.352587 1.409518 1.364155 1.610912 1.606275 1.715090 1.512718 1.389952 1.346159 1.330042 1.702523 1.370827 1.851085 1.639452 1.549854 1.203620 1.629177 1.660717 1.481016 1.544228 1.408904 1.959328 2.959748 2.103104 1.745500 1.674201 1.899488 2.014711 2.296354 2.781372 2.128938 2.324393 2.207975 2.375499 2.742914 2.101377 2.972263 2.673586 1.970570 2.138608 2.142505 2.230506 1.965887 1.975327 2.092198 2.051501 1.969376 2.262472 2.501464 2.305587 2.331745 2.135267 2.890121 2.335367 2.729790 2.658634 2.657259 2.718515 2.703687 3.017903 2.737622 3.012859 2.970929 3.007984 2.995396 2.897821 3.010826 2.882503 2.946117 2.879335 2.761740 2.764152 2.678399 2.671380 2.811340 2.822461 2.866968 2.815743 2.711391 2.699748 2.649133 2.685497 2.767212 2.808419 2.651805 2.756679 2.779484 2.882302 2.858822 3.647851 3.651780 3.078794 3.453991 5.099430 5.195552 57.398928 57.410822 57.407983 57.415064 57.409440 57.408711 57.399699 57.396092 57.379986 57.393065 57.377573 57.380547 80.073493 80.075541 105.846163 105.840470 7.246938101962D+02 PT2834.100S Fri Feb 2 21:39:29 2018 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 O O N N 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 -0.174796 -0.185901 -0.427814 -0.443117 -0.117019 0.198358 -0.483258 -0.500863 -0.015034 -0.455319 -0.449571 0.138274 -0.399096 -0.793228 0.120810 -0.729416 0.268609 0.222738 0.241075 0.231192 0.200384 0.206786 0.220170 0.224961 0.228514 0.217494 0.303637 0.214857 0.235233 0.275924 0.216933 0.217957 0.337513 0.225079 0.213173 0.214760 0.00000 -10.02400 -9.97275 -9.92189 -9.91560 -9.90425 -9.89831 -9.89731 -9.89540 -9.89451 -9.88838 -9.88586 -0.98965 -0.96377 -0.90124 -0.83489 -0.76908 -0.74058 -0.68914 -0.65254 -0.64498 -0.62987 -0.60334 -0.58333 -0.56338 -0.52139 -0.51668 -0.50551 -0.47163 -0.46322 -0.45037 -0.43567 -0.42660 -0.40829 -0.39673 -0.38600 -0.37713 -0.37413 -0.36930 -0.36599 -0.34975 -0.34450 -0.33977 -0.32778 -0.32316 -0.30803 -0.30302 -0.29873 -0.29450 -0.28934 -0.28710 -0.28301 -0.27946 -0.25186 -0.23988 -0.22853 -0.21686 -0.06042 0.00347 0.03786 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13252 0.85914 0.97506 0.85671 1.05892 1.26533 1.05241 0.37819 0.42467 0.21779 1.13252 0.85919 0.97650 0.84076 1.08662 1.09618 1.19845 0.38839 0.28796 0.36378 1.15909 0.83115 0.81017 0.76961 1.17230 0.97205 0.98340 0.44540 0.12861 0.17845 1.15917 0.83104 0.82931 0.72845 1.13211 1.00781 0.98064 0.44438 0.16304 0.13502 1.17435 0.81400 0.72176 0.61354 0.83509 0.87491 0.90163 -0.02498 0.03632 0.12021 1.17442 0.81377 0.72869 0.60282 0.90800 0.85925 0.77625 0.05767 -0.05934 -0.09791 1.17429 0.81415 0.72060 0.65285 0.84739 0.88561 0.92845 0.07260 0.13032 0.24543 1.17431 0.81416 0.72155 0.64838 0.85646 0.91157 0.88360 0.10367 0.21909 0.17736 1.17438 0.81403 0.72327 0.59708 0.85929 0.83919 0.89736 0.01255 -0.01549 0.11888 1.17432 0.81423 0.72365 0.63057 0.88140 0.87442 0.89239 0.14249 0.14812 0.16958 1.17432 0.81425 0.72345 0.62593 0.85575 0.89231 0.89644 0.11138 0.16540 0.16159 1.17455 0.81392 0.78864 0.27114 0.74443 0.84258 0.89115 0.15930 0.10390 0.09220 1.17428 0.81420 0.72032 0.64599 0.84991 0.89214 0.91923 0.06475 0.13138 0.18047 1.17421 0.81429 0.72044 0.72823 0.92169 0.89368 0.90200 0.22106 0.19870 0.19854 1.17448 0.81436 0.79149 0.13002 0.78995 0.86787 0.83968 0.16667 0.11929 0.16524 1.17425 0.81433 0.72312 0.69837 0.90344 0.89316 0.90624 0.20478 0.18843 0.21069 0.51534 0.22103 0.51278 0.27737 0.51511 0.24383 0.51650 0.25927 0.51701 0.28737 0.51598 0.28669 0.51513 0.26943 0.51528 0.26921 0.51595 0.26564 0.51575 0.27242 0.48874 0.19727 0.51331 0.26634 0.51496 0.26254 0.50641 0.22613 0.51147 0.27359 0.51407 0.26721 0.48244 0.17445 0.51050 0.26553 0.51057 0.28223 0.51230 0.27259 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 O O N N 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 -0.220741 -0.230351 -0.450226 -0.410971 -0.066819 0.236364 -0.471698 -0.510139 -0.020544 -0.451159 -0.420828 0.118190 -0.392660 -0.772836 0.140940 -0.716805 0.263624 0.209849 0.241055 0.224229 0.195628 0.197338 0.215440 0.215514 0.218409 0.211830 0.313986 0.220355 0.222499 0.267460 0.214945 0.218726 0.343110 0.223968 0.207204 0.215115 0.00000 5.15826923e-01 -1.16906926e+00 4.30691884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3111 -2.9715 1.0947 3.4274 -93.8772 -104.4574 -105.3897 2.0469 1.4903 -9.2761 7.3642 -3.2159 -4.1483 2.0469 1.4903 -9.2761 -1.4025 -10.3663 13.4737 6.2186 5.5469 -9.0300 11.4829 -3.8929 -45.8722 13.9104 -2601.5641 -1649.1137 -775.3124 -34.5086 45.1734 -16.5202 -136.1708 27.7554 -22.9431 -692.1537 -564.5566 -415.0215 -9.2620 60.5756 0.4015 0 -728.3278914 9.732E-9 5.115E-5 5.4751256,-2.3909613,-3.0841644,1.5218005,1.1080198,-6.8965448 C01 [X(C12H20N2O2)] 0.5158269 -1.1690693 0.4306919 @ -0.000052118 -0.000124047 -0.000191701 -0.000057858 0.000131408 0.000143990 0.000014271 -0.000066466 0.000082709 -0.000076861 0.000060843 0.000117511 0.000027822 0.000014482 0.000029638 -0.000095407 -0.000002202 -0.000023434 -0.000038795 0.000029710 -0.000097089 -0.000017761 0.000003642 0.000040727 0.000023753 0.000010739 -0.000033709 0.000061817 0.000029949 0.000037136 0.000023460 -0.000035981 -0.000047651 0.000167408 0.000023475 0.000069049 -0.000028842 0.000047792 0.000011382 0.000030687 0.000030797 -0.000015836 0.000079714 0.000031814 -0.000181668 -0.000018505 -0.000014282 0.000020681 -0.000038002 -0.000029705 0.000009346 0.000039251 -0.000052760 -0.000048183 -0.000008613 0.000014016 -0.000008889 -0.000020387 -0.000010172 -0.000011458 -0.000006789 -0.000066282 -0.000041668 0.000016805 -0.000012270 0.000013239 0.000027243 -0.000024788 -0.000011884 -0.000031409 0.000014251 0.000027326 0.000005796 0.000002122 0.000029203 -0.000003802 0.000028767 -0.000027665 0.000007393 0.000023929 0.000013798 0.000009228 -0.000007676 0.000022637 -0.000039477 -0.000022182 -0.000001095 -0.000005345 0.000001365 0.000033578 -0.000030664 0.000010075 0.000018354 0.000005930 0.000015103 0.000007780 0.000014706 -0.000043173 0.000024574 0.000013516 -0.000015028 0.000010725 -0.000014642 0.000014513 -0.000028840 0.000016477 -0.000011778 0.000007388 204.1405999999999 AuxInfo=1/0/N:16,14,13,10,11,7,8,9,5,12,15,6,4,3,1,2/E:(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:36O1O1NNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8s10;s1s4s6;s9;s9;s2s3s4;s13;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000249860 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,14,13,10,11,7,8,9,5,12,15,6,4,3,1,2/E:(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:36O1O1NNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8s10;s1s4s6;s9;s9;s2s3s4;s13;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28693.inp" -scrdir="/scratch/" chk=000249860-Freq.chk nprocshared=4 mem=7GB #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 000249860 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000395 0.000110 0.139330 0.028796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.222792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.6105966047 200 464 200 61 61 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 36 36 36 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 0 204.1405999999999 AuxInfo=1/0/N:16,14,13,10,11,7,8,9,5,12,15,6,4,3,1,2/E:(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:36O1O1NNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8s10;s1s4s6;s9;s9;s2s3s4;s13;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714476 0.000000 3.571061 2.385229 0.000000 2.368057 2.394913 2.234530 0.000000 3.117065 4.631302 2.522727 3.450670 0.000000 2.521500 3.631991 1.482517 2.369620 1.562038 0.000000 3.611803 4.534527 3.046018 3.566422 1.550908 2.629146 0.000000 4.616906 5.371006 3.159339 4.735573 1.556076 2.626819 2.436622 0.000000 3.195879 4.633277 2.519195 3.484056 2.619727 1.582136 4.029642 3.164330 0.000000 4.893590 5.919182 4.338527 5.112556 2.426290 3.876026 1.548602 2.500648 5.024182 0.000000 5.502345 6.236238 4.317871 5.670728 2.484030 3.893848 2.471324 1.565314 4.666659 1.564685 0.000000 1.255699 3.562000 2.341404 1.396940 2.538973 1.556848 3.055345 3.964894 2.589986 4.499666 4.974167 0.000000 3.592508 4.482082 3.013482 3.500190 3.992145 2.594850 5.222833 4.631565 1.555626 6.401216 6.138734 3.003095 0.000000 3.261672 6.019202 3.898719 4.459512 3.031463 2.604142 4.509894 3.583636 1.547991 5.253878 4.911473 3.235413 2.559484 0.000000 3.570364 1.254378 1.385333 1.433059 3.500893 2.413098 3.608892 4.402089 3.511166 5.067109 5.376284 2.363540 3.556081 4.823735 0.000000 5.011892 5.710534 4.296881 5.016820 5.200513 3.964659 6.554865 5.522719 2.592780 7.587290 7.082668 4.531124 1.544266 3.198503 4.930895 0.000000 2.849808 5.502311 3.436020 3.931821 1.107075 2.153811 2.159890 2.188602 2.826249 2.738684 2.905348 2.738287 4.223107 2.641998 4.305191 5.370915 0.000000 4.123597 3.767421 2.648431 3.381160 2.193219 2.815948 1.107695 2.803189 4.301713 2.195822 2.898486 3.294584 5.321786 5.102195 3.061170 6.659078 3.078054 0.000000 3.138893 4.689780 3.545005 3.342132 2.224281 3.011794 1.104513 3.426387 4.453786 2.221293 3.439803 2.854178 5.498151 4.797167 3.765382 6.928420 2.458273 1.789540 0.000000 4.957869 6.150793 3.814920 5.384405 2.225198 3.073910 3.397753 1.104367 3.060659 3.349569 2.231624 4.449237 4.568139 3.152139 5.129652 5.208521 2.448747 3.874858 4.280285 0.000000 5.086924 4.845905 2.750986 4.703995 2.199203 2.746616 2.904686 1.108578 3.256615 3.160151 2.201666 4.205292 4.527101 4.069264 4.045908 5.344852 3.084938 2.843761 3.952763 1.778114 0.000000 4.228616 4.900566 2.687069 4.233095 2.872047 2.160268 4.293244 2.835468 1.112365 5.078913 4.400258 3.500863 2.167548 2.173353 3.909236 2.715230 3.266137 4.453085 4.945130 2.588562 2.692959 0.000000 5.716711 6.194018 4.942867 5.667878 3.401585 4.730748 2.219022 3.384774 5.981802 1.104170 2.232299 5.268805 7.295319 6.322689 5.519458 8.512447 3.810174 2.463192 2.731429 4.291837 3.823839 5.995586 0.000000 4.892607 6.717837 5.081568 5.575778 2.849464 4.347646 2.184778 3.105564 5.379745 1.106362 2.204970 4.780858 6.789889 5.301599 5.774722 7.965886 2.715960 3.084658 2.444393 3.709579 3.978107 5.554351 1.779202 0.000000 6.054073 7.278597 5.253468 6.546236 3.178306 4.634990 3.338991 2.220404 5.181274 2.215922 1.104563 5.695433 6.716415 5.128029 6.359349 7.541137 3.263624 3.933501 4.169151 2.395158 3.002460 4.892636 2.855444 2.366943 0.000000 6.362064 6.349094 4.630665 6.189744 3.305402 4.535003 3.105215 2.209487 5.326217 2.216390 1.104853 5.688591 6.719261 5.769550 5.665690 7.607200 3.915425 3.170874 4.128600 2.890855 2.334812 4.903970 2.405273 3.036213 1.774369 0.000000 4.540710 2.708117 1.017902 3.207925 2.958569 2.220446 3.486094 3.081119 2.917042 4.538026 4.231366 3.334915 3.440632 4.349821 2.101919 4.460217 3.965782 2.949439 4.195762 3.710354 2.343233 2.676181 5.065964 5.400854 5.181089 4.332910 0.000000 3.060891 4.772864 3.570862 3.348204 4.335994 2.955616 5.467544 5.249527 2.184526 6.724885 6.673941 2.792357 1.108583 2.720478 3.817652 2.180725 4.375175 5.664921 5.524935 5.219873 5.303257 3.078777 7.632268 6.987550 7.224568 7.358136 4.212045 0.000000 3.906017 3.569126 2.529645 3.085692 4.202882 2.685171 5.216547 4.832746 2.188087 6.497369 6.295609 3.046428 1.106970 3.503394 2.837734 2.164535 4.670098 5.086933 5.511383 4.972005 4.518259 2.587869 7.275726 7.028611 7.016674 6.740591 2.898271 1.780064 0.000000 2.526994 6.115386 4.219348 4.207232 3.273831 2.826880 4.556304 4.194295 2.195836 5.408607 5.370808 2.894842 2.896372 1.104142 4.890970 3.741020 2.675683 5.235165 4.583053 3.931869 4.779085 3.095537 6.464688 5.316606 5.598478 6.311142 4.871465 2.621748 3.812844 0.000000 4.157498 6.755301 4.700051 5.308675 4.081558 3.556479 5.588402 4.427059 2.186812 6.277022 5.789849 4.170475 2.721575 1.104135 5.619794 2.796639 3.710199 6.139590 5.900663 3.814222 4.815884 2.562512 7.350423 6.313841 5.916326 6.599569 5.047688 2.899402 3.786139 1.790216 0.000000 3.763734 6.524159 4.250804 5.031076 2.761177 2.925909 4.231030 3.025162 2.217201 4.663793 4.187056 3.755228 3.528186 1.103900 5.317257 4.111740 2.211624 4.949306 4.626062 2.417039 3.719197 2.485868 5.758823 4.620968 4.226817 5.099049 4.593642 3.789869 4.372749 1.789205 1.776274 0.000000 2.727820 2.713947 3.207270 1.020391 4.359267 3.361373 4.291387 5.702690 4.401286 5.830190 6.544387 2.148533 4.230718 5.270259 2.155333 5.708402 4.743913 4.092047 3.859708 6.367393 5.694876 5.206646 6.300154 6.227503 7.416694 7.062376 4.139704 3.884663 3.786344 4.869358 6.082942 5.887094 0.000000 5.568203 5.930662 4.920364 5.383859 6.118506 4.761691 7.387073 6.527879 3.547175 8.516254 8.084841 5.105582 2.193781 4.181094 5.312021 1.105175 6.315660 7.413940 7.688598 6.279495 6.286159 3.739716 9.407585 8.916355 8.593574 8.579440 5.104284 2.529452 2.484370 4.561813 3.756900 5.154722 5.933655 0.000000 5.700962 5.813919 4.318107 5.484110 5.299873 4.189870 6.659375 5.319913 2.849352 7.574107 6.877722 5.059821 2.199509 3.621228 5.123842 1.106902 5.606714 6.676849 7.191703 4.960713 4.983208 2.517060 8.458303 8.049139 7.333528 7.273104 4.223747 3.108356 2.538513 4.388206 3.238746 4.331611 6.266624 1.785427 0.000000 5.191567 6.636666 5.035529 5.657978 5.465737 4.414815 6.914283 5.766863 2.896622 7.834474 7.293656 4.944538 2.211377 2.930626 5.747966 1.104916 5.425858 7.178423 7.254371 5.278769 5.764308 3.074027 8.829918 8.079444 7.604402 7.914938 5.250436 2.547240 3.102598 3.452296 2.193437 3.809954 6.341099 1.780884 1.786867 0.000000 C12H20N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:16,14,13,10,11,7,8,9,5,12,15,6,4,3,1,2/E:(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:36O1O1NNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s6;s7;s8s10;s1s4s6;s9;s9;s2s3s4;s13;s5;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s13;s13;s14;s14;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6326607 0.4395596 0.3477497 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= 9316 NPrTT= 46756 LenC2= 8752 LenP2D= 29182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.11D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -727.865815867433 -727.647760651292 0.218055216141 -728.142971736581 -0.495211085289 -728.174579021487 -0.031607284906 -728.314897989169 -0.140318967682 -728.327070422065 -0.012172432895 -728.327773343094 -0.000702921030 -728.327824314295 -0.000050971201 -728.327923777511 -0.000099463216 -728.327924190233 -0.000000412722 -728.327924395923 -0.000000205690 -728.327924584867 -0.000000188944 -728.327924655100 -0.000000070233 -728.327924658570 -0.000000003470 -728.327924658760 -0.000000000191 -728.327924658823 -0.000000000063 -728.327924658870 -0.000000000047 -728.327924659 17 7.246936244797e+02 -4.111758734797e+03 1.451126589053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085743. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.48D-15 1.00D-09 XBig12= 1.84D+02 6.12D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 3.83D+01 1.22D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 1.14D-01 3.91D-02. 108 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 6.88D-05 5.89D-04. 54 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 6.43D-09 6.92D-06. 4 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 6.05D-13 1.16D-07. 1 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 3.86D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 491 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.702 4.834 150.752 -0.136 -5.349 129.786 198.438 17.941 266.905 1.367 -30.668 256.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2625.800S Fri Feb 2 21:50:41 2018 -18.76132 -18.75007 -14.05286 -14.03792 -10.04384 -10.02401 -9.97276 -9.92188 -9.91561 -9.90425 -9.89831 -9.89731 -9.89540 -9.89453 -9.88838 -9.88586 -0.98966 -0.96378 -0.90124 -0.83489 -0.76908 -0.74057 -0.68914 -0.65254 -0.64498 -0.62987 -0.60333 -0.58332 -0.56338 -0.52139 -0.51668 -0.50551 -0.47163 -0.46322 -0.45036 -0.43567 -0.42660 -0.40828 -0.39673 -0.38600 -0.37713 -0.37413 -0.36930 -0.36599 -0.34976 -0.34450 -0.33977 -0.32778 -0.32316 -0.30804 -0.30302 -0.29873 -0.29450 -0.28934 -0.28710 -0.28301 -0.27946 -0.25186 -0.23988 -0.22853 -0.21687 -0.06043 0.00347 0.03786 0.06302 0.07028 0.07860 0.08655 0.09192 0.09522 0.09837 0.10651 0.11281 0.11652 0.12007 0.12824 0.13501 0.13809 0.14767 0.14828 0.15294 0.16360 0.17154 0.17859 0.18087 0.18702 0.19177 0.19828 0.20720 0.20830 0.22022 0.22260 0.22815 0.23248 0.23804 0.24491 0.25397 0.26087 0.26385 0.27087 0.27612 0.27868 0.28695 0.29002 0.30383 0.32256 0.32654 0.33286 0.33642 0.35529 0.36018 0.37421 0.38319 0.38642 0.39485 0.40175 0.41294 0.41913 0.43282 0.44161 0.44929 0.45688 0.47093 0.47290 0.47819 0.49217 0.49940 0.50644 0.52715 0.53792 0.54296 0.55692 0.57040 0.58171 0.63400 0.64997 0.65926 0.70376 0.71107 0.71901 0.75685 0.78721 0.79632 0.80032 0.80554 0.83637 0.86155 0.86874 0.87923 0.89107 0.91097 0.92918 0.94680 0.96047 0.97225 0.99018 1.01513 1.02464 1.03029 1.04494 1.06203 1.07902 1.08389 1.10265 1.12514 1.14704 1.15668 1.16119 1.17913 1.19242 1.20571 1.22900 1.23946 1.24038 1.25703 1.26766 1.33718 1.36471 1.45628 1.50272 1.51316 1.53782 1.64799 1.76779 22.37212 22.42018 22.53448 22.55591 22.60113 22.61509 22.62456 22.66357 22.67395 22.67779 22.69540 22.70312 31.46978 31.52713 41.53161 41.56521 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 O O N N 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 -0.220718 -0.230335 -0.450134 -0.410899 -0.066698 0.235990 -0.472049 -0.510129 -0.020382 -0.451124 -0.420676 0.118086 -0.392570 -0.772841 0.140917 -0.716848 0.263631 0.209946 0.241115 0.224222 0.195660 0.197335 0.215446 0.215512 0.218376 0.211796 0.313986 0.220322 0.222491 0.267469 0.214949 0.218741 0.343102 0.223970 0.207212 0.215130 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 O O N N C C C C C C C C C C C C -0.220718 -0.230335 -0.136148 -0.067797 0.196933 0.235990 -0.020988 -0.090248 0.176953 -0.020166 0.009497 0.118086 0.050242 -0.071681 0.140917 -0.070537 0.00000 -4.45749927e-01 -1.16975352e+00 -5.00782643e-01 1.45701687e+02 4.83400468e+00 1.50751777e+02 -1.36140307e-01 -5.34947734e+00 1.29786124e+02 -10.3821 0.0006 0.0008 0.0009 6.0482 10.2677 22.5259 57.2012 67.0405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8868 57.1442 66.9908 79.2612 100.2786 100.8141 118.6669 152.4923 162.2241 186.3183 211.7816 247.6496 261.5213 282.9164 300.9800 328.1857 355.8327 395.3957 425.5596 449.1913 497.9484 543.7012 603.6449 605.1148 618.3756 656.8163 679.0186 704.6164 732.9571 767.8515 775.4508 779.8642 822.7412 848.9612 881.8898 899.0076 936.6521 952.3333 964.7737 970.3666 977.7579 986.1597 1000.9757 1028.1769 1043.0320 1062.4636 1097.1869 1104.5304 1131.5954 1153.6908 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