Gaussian 09 GINC-KIMIK2124 CBGUSER 000090075 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:13,21,16,17,18,19,12,11,8,6,10,9,20,7,5,15,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCCC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s5;s7;s9;s4;s1s11;s2s12s14;s10;s10;s16;s17;s3s18s19;s1;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19474.inp" -scrdir="/scratch/" chk=000090075.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090075 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 16 16 17 17 18 18 19 19 21 21 21 14 21 15 36 20 40 6 8 13 6 7 10 22 23 24 9 11 9 25 26 12 16 17 14 27 15 28 29 30 31 15 18 32 19 33 20 34 20 35 37 38 39 1.3623 1.4263 1.3619 0.9726 1.361 0.9727 1.468 1.4716 1.4628 1.5479 1.5238 1.523 1.1007 1.0985 1.0987 1.4078 1.405 1.5107 1.0975 1.0984 1.403 1.3911 1.3912 1.3952 1.0875 1.3935 1.0877 1.0956 1.0957 1.0961 1.3913 1.3949 1.0864 1.3949 1.0864 1.3948 1.0866 1.3949 1.0868 1.0946 1.0947 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 20 6 6 8 6 6 6 7 7 10 4 4 4 5 5 23 5 5 9 4 4 4 9 9 25 7 7 8 5 5 16 7 7 14 9 9 15 4 4 4 29 29 30 1 1 11 2 2 12 10 10 18 10 10 19 16 16 20 17 17 20 3 3 18 1 1 1 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 36 40 8 13 13 7 10 22 10 22 22 5 23 24 23 24 24 9 11 11 9 25 26 25 26 26 8 12 12 16 17 17 14 27 27 15 28 28 29 30 31 30 31 31 11 15 15 12 14 14 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 37 38 39 38 39 39 117.0365 108.5624 108.8891 109.615 110.738 110.3595 112.8274 109.2193 106.6067 114.3196 104.8958 108.524 110.3633 109.7074 110.1132 111.9973 108.1365 106.4321 119.9774 120.9928 118.9037 112.877 108.356 111.073 108.3867 108.1012 107.9006 120.818 119.7891 119.3613 119.767 119.6998 120.5332 120.7535 120.3027 118.9437 120.5159 119.9129 119.5699 110.5245 110.4932 112.2959 106.6312 108.3665 108.33 119.3966 120.5571 120.0462 119.4631 120.6221 119.9136 119.7423 121.0743 119.1835 119.7238 121.3601 118.9138 119.9952 119.666 120.3387 120.0078 119.2844 120.7076 119.9728 120.0295 119.9977 110.8317 110.3669 108.2475 110.0222 108.6527 108.6559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 36 36 40 40 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 7 7 7 10 10 10 22 22 22 6 6 10 10 22 22 6 6 7 7 22 22 5 5 11 11 5 5 9 9 4 4 25 25 26 26 7 7 8 8 5 5 17 17 5 5 16 16 7 7 27 27 9 9 28 28 1 1 11 11 10 10 32 32 10 10 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 15 15 20 20 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 15 37 38 39 12 14 18 19 5 23 24 5 23 24 9 25 26 9 25 26 29 30 31 29 30 31 4 23 24 4 23 24 4 23 24 9 11 9 11 9 11 16 17 16 17 16 17 8 12 8 12 14 27 14 27 7 12 7 12 7 12 15 28 15 28 18 32 18 32 19 33 19 33 1 15 1 15 2 14 2 14 2 12 2 12 20 34 20 34 20 35 20 35 3 19 3 19 3 18 3 18 90.0915 -90.0012 58.8046 -63.3372 177.8676 177.2156 -2.3831 -179.9947 -0.0149 66.3428 -57.5294 -174.3481 -171.6608 64.467 -52.3517 -54.6655 -174.7128 66.934 -176.888 63.0647 -55.2885 178.7462 60.9597 -60.1127 -59.6945 -177.4811 61.4466 -44.7664 77.7731 -165.2674 -173.0779 -50.5384 66.4211 69.8527 -167.6079 -50.6483 13.4453 -170.681 139.0484 -45.078 -102.2024 73.6712 -115.8986 64.0637 116.6265 -63.4112 -0.0487 179.9136 -2.7165 179.3429 -178.6761 3.3833 -178.6646 1.2211 -2.7475 177.1382 22.9636 -159.087 142.9933 -39.0573 -100.3003 77.6491 -2.0331 178.3831 179.9961 0.4123 179.9796 -0.0432 0.0176 179.9948 -179.9691 0.5852 -0.0071 -179.4527 -179.381 0.7113 0.7318 -179.176 -179.6357 -0.0341 -0.0505 179.5511 0.3918 -179.2051 -179.7015 0.7015 -0.0087 179.9714 -179.9864 -0.0062 -0.0123 -179.8686 179.4469 -0.4094 179.9692 -0.0105 -0.0108 -179.9905 -179.9586 0.0211 -0.1044 179.8754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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= 13530 NPrTT= 69133 LenC2= 11974 LenP2D= 38299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.34D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00522 0.00762 0.00810 0.00879 0.01233 0.01323 0.01490 0.01612 0.01750 0.01944 0.02101 0.02114 0.02145 0.02156 0.02157 0.02158 0.02166 0.02170 0.02182 0.02187 0.02193 0.02202 0.02227 0.02249 0.02409 0.02726 0.03368 0.04230 0.04727 0.05522 0.05726 0.06304 0.06749 0.07078 0.07529 0.08860 0.09158 0.09988 0.10136 0.10667 0.10782 0.14049 0.14885 0.15687 0.15977 0.15992 0.15998 0.15999 0.16000 0.16001 0.16008 0.16018 0.16042 0.16183 0.16277 0.16509 0.17303 0.18198 0.19664 0.21969 0.22439 0.23097 0.23335 0.23675 0.24378 0.24532 0.24957 0.25076 0.25547 0.25678 0.26901 0.29230 0.30293 0.30452 0.30775 0.33080 0.33637 0.33836 0.33853 0.33930 0.34000 0.34148 0.34173 0.34230 0.34340 0.34390 0.34488 0.34647 0.35096 0.35198 0.35233 0.35244 0.35253 0.35551 0.36367 0.38737 0.40700 0.42271 0.42657 0.42964 0.44458 0.45941 0.46256 0.46418 0.46799 0.46968 0.47471 0.48379 0.51980 0.52656 0.52829 0.53095 0.55975 RFO step: Lambda=-6.03207551D-07. 1 2 0.00145451 0.00000099 0.00000116 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.67196 2.76335 2.64706 1.87859 2.66139 1.86957 2.78896 2.79196 2.78406 2.93410 2.90015 2.88793 2.09648 2.12011 2.08836 2.67958 2.68716 2.87842 2.09233 2.12678 2.68050 2.68054 2.68147 2.65082 2.06857 2.64780 2.06999 2.08887 2.08671 2.11753 2.69116 2.66544 2.07331 2.66591 2.07147 2.66933 2.06737 2.67726 2.07565 2.09206 2.09179 2.07867 2.04978 1.88572 1.93301 1.94436 1.98023 1.95292 1.92107 1.92586 1.85084 1.99895 1.87699 1.88315 1.92222 1.95580 1.89908 1.90860 1.90538 1.87156 2.10619 2.09419 2.08188 1.96496 1.89205 1.93674 1.91259 1.89724 1.85712 2.12221 2.09166 2.06923 2.10627 2.11821 2.05789 2.10210 2.07393 2.10708 2.10727 2.11139 2.06449 1.91331 1.91588 1.97882 1.88513 1.88125 1.88689 2.21107 1.97358 2.09853 2.10177 2.09658 2.08483 2.12369 2.08089 2.07861 2.11690 2.08404 2.08206 2.08277 2.12296 2.07746 2.08738 2.09621 2.09959 2.04089 2.14455 2.09772 1.93688 1.93685 1.84312 1.91145 1.91787 1.91674 -0.00443 3.13705 1.06069 -1.06889 3.13818 3.12974 -0.00809 3.12361 -0.02391 1.18218 -0.94656 -3.01311 -2.87831 1.27614 -0.79042 -0.84088 -2.95970 1.29008 -3.07830 1.08607 -0.94734 3.05727 0.98925 -1.12286 -1.00769 -3.07572 1.09536 -0.89037 1.26610 -2.97443 -3.11332 -0.95685 1.08581 1.13492 -2.99180 -0.94915 0.34348 -2.84475 2.52515 -0.66307 -1.66531 1.42966 -1.84643 1.25092 2.25761 -0.92822 0.16832 -3.01751 -0.04533 3.11062 -3.14062 0.01533 -3.10830 0.04592 -0.01269 3.14153 0.27757 -2.87819 2.38466 -0.77111 -1.87556 1.25186 -0.00891 3.14136 -3.13658 0.01369 3.09729 -0.04355 -0.00156 3.14079 -3.09717 0.06500 0.00137 -3.11965 -3.13826 0.00346 -0.00954 3.13218 -3.13828 -0.00041 -0.00513 3.13273 -0.00046 -3.13834 3.14103 0.00315 -0.00141 3.14085 3.13943 -0.00149 0.00177 -3.13996 3.12281 -0.01892 3.14044 0.00460 -0.00181 -3.13764 -3.14027 -0.00479 0.00146 3.13694 0.00018 0.00020 -0.00013 -0.00003 -0.00002 -0.00004 0.00006 -0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00001 -0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00001 -0.00005 0.00002 -0.00002 -0.00007 -0.00007 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00006 -0.00008 -0.00002 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00007 0.00001 -0.00002 -0.00029 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00005 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00010 0.00000 0.00010 0.00006 -0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00007 -0.00003 0.00007 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-0.00021 -0.00038 0.00018 -0.00011 0.00051 0.00022 0.00016 0.00008 0.00010 0.00002 -0.00026 -0.00018 -0.00001 0.00007 -0.00016 -0.00016 -0.00001 -0.00002 0.00002 -0.00009 0.00019 0.00007 0.00014 -0.00004 0.00014 -0.00004 -0.00008 0.00011 0.00003 0.00023 2.67276 2.76425 2.64679 1.87863 2.66146 1.86950 2.78935 2.79203 2.78424 2.93400 2.90043 2.88768 2.09648 2.11993 2.08828 2.67957 2.68732 2.87839 2.09226 2.12663 2.68050 2.68049 2.68132 2.65060 2.06842 2.64777 2.06998 2.08879 2.08667 2.11730 2.69095 2.66541 2.07322 2.66596 2.07141 2.66923 2.06735 2.67713 2.07558 2.09175 2.09180 2.07860 2.04850 1.88568 1.93285 1.94382 1.97994 1.95291 1.92114 1.92599 1.85046 1.99919 1.87642 1.88361 1.92197 1.95550 1.89916 1.90891 1.90543 1.87166 2.10607 2.09429 2.08186 1.96486 1.89208 1.93675 1.91271 1.89706 1.85725 2.12208 2.09175 2.06926 2.10626 2.11803 2.05807 2.10177 2.07393 2.10742 2.10730 2.11122 2.06463 1.91319 1.91575 1.97882 1.88509 1.88142 1.88702 2.21078 1.97333 2.09908 2.10210 2.09655 2.08453 2.12356 2.08092 2.07871 2.11681 2.08402 2.08217 2.08275 2.12304 2.07739 2.08731 2.09616 2.09971 2.04095 2.14437 2.09785 1.93661 1.93625 1.84275 1.91216 1.91812 1.91698 -0.00587 3.13588 1.06049 -1.06941 3.13791 3.13058 -0.00717 3.12401 -0.02332 1.18287 -0.94590 -3.01246 -2.87833 1.27609 -0.79047 -0.84245 -2.96138 1.28822 -3.07902 1.08523 -0.94836 3.05820 0.99038 -1.12181 -1.00775 -3.07558 1.09542 -0.89058 1.26556 -2.97464 -3.11399 -0.95785 1.08514 1.13385 -2.99319 -0.95020 0.34400 -2.84528 2.52608 -0.66319 -1.66405 1.42986 -1.84737 1.24963 2.25629 -0.92990 0.16725 -3.01894 -0.04670 3.10971 -3.14095 0.01546 -3.10725 0.04664 -0.01268 3.14122 0.27956 -2.87667 2.38670 -0.76953 -1.87339 1.25356 -0.00908 3.14124 -3.13630 0.01402 3.09722 -0.04377 -0.00127 3.14093 -3.09703 0.06498 0.00116 -3.12003 -3.13808 0.00335 -0.00903 3.13240 -3.13812 -0.00034 -0.00503 3.13275 -0.00072 -3.13852 3.14101 0.00322 -0.00157 3.14069 3.13942 -0.00151 0.00179 -3.14006 3.12299 -0.01886 3.14057 0.00456 -0.00167 -3.13768 -3.14035 -0.00468 0.00150 3.13717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000037 0.006003 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.089936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 16 16 17 17 18 18 19 19 21 21 21 14 21 15 36 20 40 6 8 13 6 7 10 22 23 24 9 11 9 25 26 12 16 17 14 27 15 28 29 30 31 15 18 32 19 33 20 34 20 35 37 38 39 1.4139 1.4623 1.4008 0.9941 1.4083 0.9893 1.4759 1.4774 1.4733 1.5527 1.5347 1.5282 1.1094 1.1219 1.1051 1.418 1.422 1.5232 1.1072 1.1254 1.4185 1.4185 1.419 1.4028 1.0946 1.4012 1.0954 1.1054 1.1042 1.1205 1.4241 1.4105 1.0971 1.4107 1.0962 1.4125 1.094 1.4167 1.0984 1.1071 1.1069 1.1 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 15 20 6 6 8 6 6 6 7 7 10 4 4 4 5 5 23 5 5 9 4 4 4 9 9 25 7 7 8 5 5 16 7 7 14 9 9 15 4 4 4 29 29 30 1 1 11 2 2 12 10 10 18 10 10 19 16 16 20 17 17 20 3 3 18 1 1 1 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 36 40 8 13 13 7 10 22 10 22 22 5 23 24 23 24 24 9 11 11 9 25 26 25 26 26 8 12 12 16 17 17 14 27 27 15 28 28 29 30 31 30 31 31 11 15 15 12 14 14 18 32 32 19 33 33 20 34 34 20 35 35 18 19 19 37 38 39 38 39 39 117.4437 108.0435 110.7531 111.4034 113.4587 111.8943 110.0691 110.3439 106.0453 114.5312 107.5438 107.8968 110.1351 112.0591 108.809 109.3546 109.17 107.2322 120.6755 119.9882 119.2831 112.5839 108.4066 110.9673 109.5833 108.704 106.4049 121.5937 119.8433 118.5581 120.6803 121.3645 117.9087 120.4416 118.8275 120.7269 120.7379 120.9737 118.2866 109.6247 109.7721 113.3778 108.0098 107.7879 108.1107 126.685 113.078 120.237 120.4226 120.1251 119.4519 121.6784 119.2261 119.0955 121.2894 119.407 119.2933 119.3341 121.6365 119.0294 119.5983 120.1038 120.2979 116.9346 122.8739 120.1906 110.975 110.9731 105.6032 109.5181 109.886 109.821 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 21 21 14 14 14 36 36 40 40 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 7 7 7 10 10 10 22 22 22 6 6 10 10 22 22 6 6 7 7 22 22 5 5 11 11 5 5 9 9 4 4 25 25 26 26 7 7 8 8 5 5 17 17 5 5 16 16 7 7 27 27 9 9 28 28 1 1 11 11 10 10 32 32 10 10 33 33 16 16 34 34 17 17 35 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 15 15 20 20 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 15 37 38 39 12 14 18 19 5 23 24 5 23 24 9 25 26 9 25 26 29 30 31 29 30 31 4 23 24 4 23 24 4 23 24 9 11 9 11 9 11 16 17 16 17 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:13,21,16,17,18,19,12,11,8,6,10,9,20,7,5,15,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCCC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s5;s7;s9;s4;s1s11;s2s12s14;s10;s10;s16;s17;s3s18s19;s1;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777634 0.000000 7.700281 9.591955 0.000000 6.402790 6.096893 7.780501 0.000000 4.930164 5.695691 5.666344 2.476397 0.000000 6.213031 6.453088 6.346176 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5.341451 2.431008 0.000000 6.877090 8.641655 2.404368 6.067119 3.867552 4.707336 4.929338 6.794503 6.250977 2.470418 4.952938 7.338015 7.031524 6.263236 7.354002 1.410491 2.823880 0.000000 6.200491 7.707988 2.481258 5.884540 3.870988 4.484217 4.485461 6.218897 5.609754 2.466373 4.481633 6.521363 6.858939 5.577556 6.517451 2.816006 1.410741 2.452587 0.000000 6.898771 8.657423 1.408349 6.530877 4.374962 5.097697 5.229992 7.080177 6.489238 2.847519 5.167320 7.478914 7.479592 6.361845 7.434820 2.436578 2.443703 1.412546 1.416743 0.000000 1.462301 4.144273 7.175399 7.195712 5.324953 6.719969 4.351798 6.665138 5.159442 5.240915 2.931008 4.893534 8.659577 2.458326 3.715214 5.756590 5.270088 6.258200 5.807735 6.280772 0.000000 5.405178 6.178284 6.198825 2.722789 1.109410 2.143304 2.147677 3.449887 3.093691 2.146691 2.987459 4.335952 3.981288 4.250601 4.807036 2.605116 3.452724 4.013996 4.612180 4.830799 5.571953 0.000000 6.427291 6.545808 6.255992 2.163457 2.196374 1.121916 2.879375 2.690216 3.077904 2.730727 4.098308 4.364289 2.874057 5.124672 5.239133 3.897720 2.888709 4.873694 4.101819 4.951256 6.879132 3.076844 0.000000 7.208342 7.551623 6.312494 2.109768 2.181491 1.105110 3.478388 3.385826 3.900820 2.781226 4.705600 5.316919 2.604103 5.919729 6.180670 3.376374 3.597571 4.488148 4.656225 5.024408 7.494301 2.422432 1.792919 0.000000 6.178720 5.020450 9.513752 2.107560 3.896347 3.380457 3.366523 1.107211 2.162543 5.343329 4.541177 2.719114 2.698407 4.822442 4.077016 6.436912 5.891058 7.748186 7.295721 8.116912 7.204016 4.126112 3.743504 4.202291 0.000000 6.188688 5.219990 8.616840 2.153939 3.626040 2.835974 3.204498 1.125443 2.164765 4.768997 4.425279 2.901817 2.682956 4.820669 4.200423 6.047995 4.928028 7.189335 6.266280 7.277930 7.143169 4.289244 2.633288 3.767421 1.787846 0.000000 2.813400 4.620467 5.628028 4.896491 2.742466 4.210679 2.172865 4.737580 3.436379 2.676295 1.094638 3.914016 6.344027 2.176021 3.448565 3.337299 3.063889 4.164748 3.944292 4.419929 2.641896 3.053251 4.482419 4.891592 5.476426 5.302742 0.000000 4.516499 2.640794 9.805679 4.161190 4.756992 4.874380 3.453908 2.739566 2.193440 5.937730 3.914609 1.095390 5.097136 3.424501 2.148898 7.174594 6.133180 8.347938 7.462393 8.470187 5.836501 5.200819 4.941336 5.931130 2.580213 2.919233 5.009225 0.000000 8.296198 7.446621 9.827609 2.118082 4.578837 3.411892 4.858975 2.679116 4.119520 5.887228 6.241910 5.072190 1.105382 6.895002 6.397292 6.724130 6.572082 7.989020 7.859261 8.488332 9.114410 4.627103 3.868621 3.619715 2.457979 2.986751 6.947957 5.011058 0.000000 8.599400 8.277446 8.645751 2.119079 4.032072 2.700570 4.859453 3.398697 4.611741 5.052303 6.252853 5.862616 1.104240 7.210767 7.048564 5.656501 5.815661 6.812803 6.945422 7.381770 9.164834 4.028187 3.246731 2.365917 3.679407 3.718295 6.714248 6.091656 1.787733 0.000000 8.327418 7.664190 8.861007 2.176286 4.299398 2.821654 4.748813 2.782352 4.176283 5.296809 6.155558 5.256193 1.120547 6.921134 6.540856 6.249634 5.669576 7.337938 6.844902 7.594668 9.063263 4.704553 2.783640 3.002534 3.159272 2.542157 6.783658 5.310681 1.798412 1.801178 0.000000 6.472732 7.932374 4.570412 4.756489 2.757565 3.699780 3.984859 5.646935 5.222615 2.176133 4.279806 6.401172 5.761316 5.649504 6.589143 1.097147 3.427257 2.167540 3.913140 3.427122 6.101717 2.338098 4.346619 3.423638 6.419953 6.316747 3.706106 7.363270 6.567772 5.478794 6.354807 0.000000 5.110461 5.986113 4.644426 4.345980 2.775723 3.189646 2.916104 4.328177 3.722807 2.177741 3.226907 4.577767 5.397490 4.181237 4.778897 3.427394 1.096173 3.919897 2.169111 3.433958 5.240612 3.826455 2.600289 3.818233 5.410463 4.248160 3.243398 5.428468 6.299469 5.783108 5.312020 4.337301 0.000000 7.662267 9.544149 2.598628 6.891778 4.751987 5.579628 5.856392 7.713008 7.192859 3.467313 5.832867 8.285169 7.799654 7.130283 8.269164 2.192058 3.917755 1.094007 3.436715 2.166083 6.920939 4.707031 5.838464 5.228560 8.621632 8.168387 4.977358 9.303614 8.736662 7.468023 8.166923 2.517983 5.013711 0.000000 6.553215 7.992899 2.745347 6.594609 4.748662 5.235209 5.176282 6.786987 6.174626 3.458374 5.105066 6.959528 7.511923 6.029441 6.905100 3.914387 2.179690 3.448881 1.098388 2.187177 6.182096 5.585934 4.662868 5.475347 7.878986 6.676233 4.642517 7.846458 8.514074 7.671715 7.359735 5.011524 2.498065 4.342894 0.000000 2.120939 0.994109 9.765472 6.883323 6.152354 7.041007 4.644183 5.748182 4.403464 6.779030 3.837097 3.238034 8.162407 2.440316 1.952698 7.783377 6.777417 8.659217 7.757787 8.645803 3.518147 6.526196 7.104210 8.075385 5.884436 6.043536 4.553310 3.600627 8.275908 8.993936 8.457560 8.068762 6.229316 9.519476 8.016150 0.000000 2.126715 4.671312 6.243218 7.113790 5.078251 6.440830 4.269529 6.666289 5.212698 4.722839 2.908085 5.126208 8.551681 2.770873 4.084455 5.248923 4.526837 5.579800 4.897866 5.416026 1.107071 5.474283 6.470345 7.175750 7.349675 7.035703 2.421480 6.114764 9.123057 9.022170 8.861114 5.766684 4.525742 6.288314 5.183127 4.142613 0.000000 2.126582 4.666521 7.072762 7.027767 5.074836 6.561001 4.279468 6.669563 5.214636 5.023823 2.917542 5.125724 8.500299 2.774136 4.083805 5.330181 5.326440 5.892091 5.886719 6.151107 1.106929 5.109871 6.886663 7.235885 7.171404 7.294321 2.443129 6.110340 8.941601 8.906363 9.021664 5.504165 5.480351 6.443814 6.430427 4.133120 1.808247 0.000000 2.052702 4.537889 7.916076 8.253125 6.424378 7.810328 5.416982 7.653541 6.134457 6.310312 4.002826 5.710080 9.713940 3.341114 4.419625 6.773917 6.269709 7.177554 6.697647 7.141026 1.099984 6.654604 7.943913 8.593595 8.139370 8.102811 3.736614 6.568457 10.134513 10.243187 10.107010 7.114004 6.215748 7.781711 6.979315 3.729926 1.806659 1.805822 0.000000 8.113099 9.956051 0.989332 8.288051 6.235944 6.837120 6.941232 8.738305 8.130142 4.725242 6.748461 9.000098 9.156767 7.772589 8.851779 4.419721 3.940730 3.244305 2.541855 1.987372 7.378532 6.786407 6.480729 6.773680 9.813325 8.772073 5.994942 9.962117 10.200541 9.080119 9.113319 5.374886 4.660229 3.570041 2.383409 9.859447 6.370785 7.419368 8.068157 0.000000 0.3548051 0.2215630 0.1470968 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 13530 NPrTT= 69133 LenC2= 11929 LenP2D= 38062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.034089841612 -938.139722194666 -0.105632353054 -938.325076574196 -0.185354379530 -938.343789225655 -0.018712651459 -938.362110443730 -0.018321218075 -938.363725409910 -0.001614966180 -938.363769367076 -0.000043957166 -938.363782971142 -0.000013604066 -938.363634892876 0.000148078266 -938.363634760215 0.000000132661 -938.363635345307 -0.000000585092 -938.363635453022 -0.000000107715 -938.363635469873 -0.000000016851 -938.363635470540 -0.000000000667 -938.363635470742 -0.000000000202 -938.363635470694 0.000000000048 -938.363635470722 -0.000000000028 -938.363635471 17 9.351289901552e+02 -5.487971434651e+03 1.964921276483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 4160749568 MDV= 3683863829 LenX= 3683863829 LenY= 3683801884 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81782543e-01 2.58870044e-01 1.26789924e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023239701 0.028076148 -0.030115897 0.027313743 0.000384106 0.012912109 -0.028504666 0.015319745 -0.008700068 0.000734159 -0.000828895 -0.003693258 -0.002834491 -0.001725998 0.000094743 0.004118053 0.004304567 -0.012240242 -0.005289434 -0.005052263 -0.000444019 0.005313996 0.002794365 -0.011941316 -0.000342537 -0.001183912 0.003401251 0.029517898 -0.013843856 -0.010450556 -0.004972519 -0.004601852 0.000410063 0.000739371 -0.008651315 0.000877284 0.002943823 -0.004304417 -0.009899811 -0.027913388 -0.023358674 -0.000458208 -0.001756554 -0.014947412 0.003257781 -0.007685249 0.003718109 -0.003428644 -0.004268659 0.003559041 0.011532291 -0.009747113 0.003719778 -0.014274574 0.008509831 -0.003537686 0.010277457 0.012743453 -0.007792930 -0.002946232 -0.006579953 0.013024140 0.011100192 -0.003183066 -0.002966896 -0.005182911 -0.004513676 0.004859131 0.013630675 -0.001826680 -0.003283884 -0.002826963 0.004393236 -0.003954478 0.000775803 -0.001732878 -0.003708167 0.015607662 -0.004283716 0.003540102 -0.001351603 0.005597385 -0.000650500 0.001326971 0.006278662 -0.001806949 -0.000023879 -0.005075667 -0.001293697 -0.003087061 -0.003518714 -0.003183034 0.014478064 0.002608054 -0.002048471 -0.005322482 0.005448477 -0.001860944 0.002658734 -0.005511897 0.002944185 -0.001625745 -0.003028591 0.002495919 0.007914986 0.002845612 0.017852986 -0.007741494 0.002271428 -0.000364567 0.010649750 -0.007776412 -0.000427182 0.004540875 0.001388811 0.004069479 -0.003957469 -0.005659834 0.004716180 0.014265742 0.030115897 0.009608449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.388968384963 -938.389034005204 -0.000065620241 -938.389033100216 0.000000904988 -938.389004763383 0.000028336833 -938.389004961452 -0.000000198069 -938.389005089980 -0.000000128528 -938.389005188055 -0.000000098075 -938.389005192790 -0.000000004734 -938.389005193221 -0.000000000432 -938.389005193340 -0.000000000119 -938.389005193330 0.000000000011 -938.389005193 11 9.337842178093e+02 -5.445204004142e+03 1.944457999768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 4160749568 MDV= 3683863829 LenX= 3683863829 LenY= 3683801884 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13228 0.85946 0.93617 0.90492 1.15558 0.98384 1.30087 0.36994 0.20661 0.47354 1.13230 0.85945 0.94774 0.89998 1.11518 1.04968 1.29156 0.37572 0.24689 0.51404 1.13231 0.85944 0.94860 0.89946 1.12351 1.24521 1.08432 0.38355 0.47225 0.28589 1.15937 0.83091 0.83073 0.73760 0.90641 0.90526 1.20619 0.06147 0.06001 0.37520 1.17427 0.81389 0.71903 0.66366 0.85927 0.86596 0.92060 0.06702 0.06046 0.21140 1.17436 0.81411 0.73052 0.65790 0.83897 0.86515 0.91920 0.11507 0.09504 0.25243 1.17434 0.81378 0.74405 0.45915 0.88791 0.90127 0.80390 -0.06881 -0.15778 0.15160 1.17430 0.81410 0.72864 0.67948 0.86245 0.88460 0.89870 0.14851 0.12510 0.18711 1.17435 0.81384 0.74892 0.43935 0.90210 0.89459 0.79831 -0.12362 -0.08985 0.15936 1.17437 0.81394 0.74954 0.41722 0.87808 0.80867 0.90265 -0.07150 0.12597 -0.32820 1.17427 0.81394 0.74137 0.56539 0.90804 0.92541 0.81690 0.13070 0.15956 0.28080 1.17429 0.81404 0.74287 0.56497 0.92366 0.90451 0.81833 0.16439 0.15401 0.25338 1.17429 0.81430 0.73489 0.68336 0.94807 0.79552 0.93311 0.23099 0.09184 0.21859 1.17436 0.81394 0.76311 0.32781 0.94542 0.74425 0.86898 -0.01256 -0.03377 0.20043 1.17438 0.81394 0.76718 0.34194 0.78623 0.93365 0.83183 0.04817 0.01339 0.18331 1.17440 0.81403 0.75135 0.56309 0.88527 0.79496 0.92939 0.11158 0.22343 0.20469 1.17438 0.81398 0.75133 0.54738 0.89634 0.79227 0.92408 0.12260 0.20304 0.13986 1.17434 0.81411 0.74754 0.54786 0.90818 0.81780 0.90380 0.14668 0.20943 0.08425 1.17432 0.81413 0.74271 0.54630 0.89014 0.83424 0.91070 0.10084 0.24970 0.13770 1.17448 0.81404 0.77513 0.32937 0.77826 0.79533 0.94948 0.03024 0.14938 -0.06519 1.17435 0.81431 0.74881 0.68570 0.83260 0.85425 0.94518 0.13063 0.15931 0.17889 0.51238 0.23889 0.51139 0.28738 0.51674 0.25200 0.51495 0.24970 0.50787 0.30186 0.51369 0.22409 0.51201 0.23227 0.51300 0.26224 0.51359 0.25611 0.50872 0.30476 0.51613 0.24459 0.51507 0.23483 0.51155 0.23872 0.51356 0.26837 0.47308 0.14880 0.51131 0.26037 0.51150 0.26082 0.51304 0.24635 0.48523 0.16223 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.323202 -0.432518 -0.434549 -0.073148 -0.355555 -0.462741 0.290588 -0.503001 0.282656 0.529248 -0.516380 -0.514451 -0.624963 0.208026 0.105986 -0.452181 -0.365262 -0.353998 -0.400788 0.269470 -0.524040 0.248731 0.201236 0.231259 0.235346 0.190278 0.262215 0.255718 0.224760 0.230304 0.186521 0.239274 0.250100 0.249734 0.218072 0.378116 0.228323 0.227684 0.240601 0.352534 0.00000 -7.58406305e-01 4.70735726e-01 4.57356914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9277 1.1965 1.1625 2.5493 -138.9296 -104.7908 -118.3710 -1.2893 -8.1324 0.3371 -18.2325 15.9064 2.3261 -1.2893 -8.1324 0.3371 -35.2363 43.2212 -40.7307 29.1004 0.9667 11.7477 -52.9313 19.8844 -8.0764 -30.5032 -5952.0839 -3138.1401 -499.3641 51.7052 -328.6350 187.0402 -67.9753 -118.7075 -56.7002 -1392.0866 -853.5455 -673.8975 81.8210 -51.6473 -29.7808 0 -938.3890052 8.672E-9 7.169E-5 -13.5554174,11.8259918,1.7294256,-0.9585469,-6.0462281,0.2506193 C01 [X(C17H19N1O3)] -0.7584063 0.4707357 0.4573569 @ 0.000298010 0.000115690 0.000113050 -0.000131418 0.000004694 -0.000063317 0.000002065 -0.000006533 0.000049476 0.000086764 -0.000012168 -0.000053578 -0.000108695 0.000019528 0.000003677 -0.000097983 0.000028817 0.000069092 0.000061352 -0.000053015 0.000051917 -0.000009680 -0.000027301 0.000047574 -0.000025925 0.000010880 -0.000041938 -0.000032872 0.000036840 0.000044750 -0.000020115 0.000207286 0.000010198 -0.000000920 0.000060913 -0.000008400 -0.000010803 -0.000051138 0.000065375 -0.000080432 -0.000376548 -0.000039815 0.000123727 0.000077049 0.000028121 0.000003088 -0.000032306 -0.000034035 0.000063988 -0.000044777 -0.000033245 0.000012708 -0.000001755 0.000035113 -0.000081662 0.000036279 -0.000007926 0.000041189 -0.000020645 -0.000028179 -0.000347282 0.000120969 -0.000073183 0.000047925 -0.000019782 0.000011408 0.000026020 -0.000013998 -0.000048323 0.000011902 0.000013758 0.000010680 -0.000010269 0.000006428 0.000005664 -0.000005912 0.000034062 -0.000041717 0.000030011 -0.000026124 -0.000002054 -0.000014992 -0.000013928 -0.000002619 -0.000016547 0.000014745 -0.000005639 0.000015742 0.000007064 -0.000004589 0.000008314 0.000021022 -0.000056304 -0.000001852 0.000008893 0.000026634 -0.000009654 -0.000005601 -0.000011961 0.000003518 0.000000881 0.000010075 0.000012749 -0.000014206 -0.000015626 0.000007472 -0.000024401 0.000020745 0.000080372 -0.000005318 -0.000007853 0.000045787 -0.000039190 -0.000013545 0.000010912 -0.000027725 0.000022443 0.000013396 -0.000009335 -0.000032145 266.18679999999983 AuxInfo=1/0/N:13,21,16,17,18,19,12,11,8,6,10,9,20,7,5,15,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCCC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s5;s7;s9;s4;s1s11;s2s12s14;s10;s10;s16;s17;s3s18s19;s1;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000090075 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:13,21,16,17,18,19,12,11,8,6,10,9,20,7,5,15,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCCC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s5;s7;s9;s4;s1s11;s2s12s14;s10;s10;s16;s17;s3s18s19;s1;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17146.inp" -scrdir="/scratch/" chk=000090075-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090075 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000351 0.000078 0.070607 0.020131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.111106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.5727669042 248 580 248 76 76 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 0 266.18679999999983 AuxInfo=1/0/N:13,21,16,17,18,19,12,11,8,6,10,9,20,7,5,15,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCCC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s5;s7;s9;s4;s1s11;s2s12s14;s10;s10;s16;s17;s3s18s19;s1;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682853 0.000000 7.947816 9.852036 0.000000 6.527331 6.188480 7.907995 0.000000 5.077705 5.775279 5.781721 2.483250 0.000000 6.297218 6.489784 6.458899 1.475854 1.552660 0.000000 3.791754 4.241125 6.609707 2.859897 1.534691 2.530098 0.000000 5.754181 4.959953 8.467413 1.477441 2.999595 2.439763 2.567845 0.000000 4.233750 3.732366 7.869254 2.496287 2.566390 2.837951 1.417972 1.523196 0.000000 5.353111 6.569684 4.254669 3.828981 1.528225 2.529044 2.576485 4.362377 3.815006 0.000000 2.517293 3.728549 6.444180 4.273615 2.561025 3.846760 1.421986 3.862222 2.450545 3.007462 0.000000 3.670032 2.431687 8.811997 3.789537 3.866775 4.245416 2.454479 2.529405 1.418458 4.973354 2.819448 0.000000 7.956336 7.393620 8.796811 1.473262 3.807839 2.465722 4.315023 2.444722 3.808594 4.982939 5.734484 4.964368 0.000000 1.413939 2.447972 7.563493 5.125331 3.853762 4.964931 2.451737 4.349166 2.826444 4.377284 1.402751 2.439987 6.546092 0.000000 2.367672 1.400765 8.688407 4.935014 4.374579 5.131676 2.840366 3.828593 2.450901 5.208482 2.451066 1.401157 6.225470 1.424099 0.000000 6.148546 7.667439 3.700277 4.780959 2.561200 3.516873 3.734282 5.536177 5.031428 1.418481 3.961541 6.185926 5.825763 5.344451 6.325576 0.000000 5.390381 6.609018 3.753438 4.551150 2.570271 3.217903 3.134142 4.821090 4.218547 1.418974 3.362663 5.202532 5.619669 4.531750 5.341451 2.431008 0.000000 6.877090 8.641655 2.404368 6.067119 3.867553 4.707336 4.929338 6.794503 6.250977 2.470418 4.952938 7.338015 7.031524 6.263236 7.354002 1.410491 2.823880 0.000000 6.200491 7.707988 2.481257 5.884540 3.870989 4.484218 4.485462 6.218898 5.609754 2.466374 4.481633 6.521363 6.858939 5.577557 6.517452 2.816007 1.410741 2.452587 0.000000 6.898771 8.657424 1.408348 6.530877 4.374963 5.097698 5.229992 7.080178 6.489239 2.847519 5.167320 7.478914 7.479592 6.361845 7.434821 2.436579 2.443703 1.412547 1.416743 0.000000 1.462301 4.144274 7.175399 7.195712 5.324953 6.719969 4.351797 6.665138 5.159443 5.240914 2.931007 4.893535 8.659576 2.458326 3.715214 5.756589 5.270088 6.258199 5.807734 6.280772 0.000000 5.405178 6.178284 6.198825 2.722790 1.109411 2.143305 2.147677 3.449888 3.093691 2.146691 2.987459 4.335952 3.981288 4.250601 4.807037 2.605115 3.452724 4.013996 4.612180 4.830799 5.571953 0.000000 6.427291 6.545809 6.255992 2.163457 2.196374 1.121916 2.879376 2.690217 3.077904 2.730728 4.098308 4.364290 2.874057 5.124672 5.239134 3.897721 2.888709 4.873694 4.101819 4.951256 6.879132 3.076844 0.000000 7.208342 7.551623 6.312493 2.109768 2.181491 1.105110 3.478388 3.385826 3.900820 2.781226 4.705600 5.316919 2.604102 5.919728 6.180670 3.376373 3.597571 4.488147 4.656224 5.024408 7.494301 2.422432 1.792919 0.000000 6.178720 5.020450 9.513752 2.107560 3.896347 3.380457 3.366523 1.107211 2.162543 5.343329 4.541177 2.719114 2.698408 4.822442 4.077016 6.436912 5.891058 7.748186 7.295721 8.116913 7.204016 4.126113 3.743505 4.202291 0.000000 6.188687 5.219989 8.616840 2.153939 3.626040 2.835974 3.204499 1.125443 2.164764 4.768998 4.425279 2.901817 2.682957 4.820668 4.200422 6.047995 4.928029 7.189335 6.266280 7.277931 7.143169 4.289245 2.633289 3.767422 1.787847 0.000000 2.813400 4.620467 5.628028 4.896491 2.742467 4.210679 2.172865 4.737580 3.436379 2.676294 1.094638 3.914016 6.344027 2.176021 3.448566 3.337298 3.063890 4.164748 3.944292 4.419929 2.641895 3.053251 4.482420 4.891592 5.476426 5.302742 0.000000 4.516498 2.640794 9.805678 4.161190 4.756991 4.874380 3.453908 2.739566 2.193440 5.937730 3.914609 1.095390 5.097136 3.424500 2.148898 7.174593 6.133180 8.347938 7.462393 8.470187 5.836501 5.200819 4.941337 5.931130 2.580213 2.919233 5.009225 0.000000 8.296198 7.446621 9.827609 2.118082 4.578836 3.411891 4.858975 2.679116 4.119519 5.887228 6.241910 5.072190 1.105382 6.895002 6.397292 6.724130 6.572082 7.989020 7.859261 8.488332 9.114409 4.627103 3.868621 3.619715 2.457979 2.986752 6.947957 5.011058 0.000000 8.599400 8.277446 8.645751 2.119079 4.032071 2.700569 4.859453 3.398697 4.611740 5.052303 6.252852 5.862615 1.104239 7.210767 7.048563 5.656501 5.815661 6.812803 6.945422 7.381770 9.164833 4.028187 3.246730 2.365917 3.679407 3.718294 6.714248 6.091656 1.787732 0.000000 8.327419 7.664191 8.861007 2.176287 4.299398 2.821654 4.748814 2.782353 4.176283 5.296809 6.155558 5.256194 1.120547 6.921134 6.540856 6.249634 5.669577 7.337938 6.844902 7.594668 9.063263 4.704553 2.783640 3.002534 3.159273 2.542158 6.783658 5.310682 1.798412 1.801177 0.000000 6.472732 7.932375 4.570412 4.756489 2.757565 3.699781 3.984859 5.646935 5.222615 2.176133 4.279806 6.401173 5.761315 5.649505 6.589143 1.097147 3.427257 2.167540 3.913140 3.427123 6.101717 2.338098 4.346619 3.423637 6.419953 6.316747 3.706106 7.363270 6.567772 5.478794 6.354807 0.000000 5.110460 5.986113 4.644426 4.345980 2.775723 3.189647 2.916104 4.328178 3.722807 2.177741 3.226907 4.577767 5.397490 4.181237 4.778897 3.427394 1.096173 3.919897 2.169112 3.433958 5.240611 3.826455 2.600289 3.818233 5.410464 4.248160 3.243398 5.428468 6.299469 5.783108 5.312020 4.337301 0.000000 7.662266 9.544149 2.598628 6.891777 4.751988 5.579628 5.856392 7.713008 7.192859 3.467312 5.832867 8.285169 7.799653 7.130283 8.269164 2.192058 3.917755 1.094007 3.436715 2.166083 6.920938 4.707030 5.838464 5.228560 8.621632 8.168387 4.977358 9.303614 8.736662 7.468022 8.166923 2.517982 5.013710 0.000000 6.553215 7.992899 2.745347 6.594609 4.748663 5.235209 5.176283 6.786987 6.174626 3.458374 5.105066 6.959529 7.511923 6.029441 6.905100 3.914388 2.179690 3.448881 1.098388 2.187177 6.182096 5.585934 4.662868 5.475346 7.878986 6.676234 4.642517 7.846458 8.514073 7.671714 7.359735 5.011524 2.498065 4.342893 0.000000 2.120939 0.994109 9.765472 6.883323 6.152354 7.041008 4.644183 5.748182 4.403464 6.779029 3.837097 3.238034 8.162407 2.440316 1.952698 7.783377 6.777417 8.659217 7.757788 8.645804 3.518147 6.526196 7.104211 8.075385 5.884436 6.043535 4.553311 3.600627 8.275907 8.993935 8.457561 8.068762 6.229315 9.519476 8.016150 0.000000 2.126715 4.671313 6.243217 7.113790 5.078251 6.440830 4.269529 6.666289 5.212698 4.722838 2.908085 5.126209 8.551681 2.770874 4.084456 5.248923 4.526836 5.579799 4.897866 5.416026 1.107072 5.474283 6.470345 7.175750 7.349675 7.035703 2.421479 6.114764 9.123057 9.022170 8.861115 5.766684 4.525742 6.288313 5.183127 4.142614 0.000000 2.126581 4.666521 7.072762 7.027767 5.074836 6.561002 4.279468 6.669563 5.214637 5.023823 2.917542 5.125724 8.500299 2.774135 4.083806 5.330181 5.326440 5.892091 5.886720 6.151107 1.106928 5.109871 6.886664 7.235885 7.171405 7.294321 2.443129 6.110340 8.941601 8.906362 9.021665 5.504166 5.480350 6.443813 6.430427 4.133121 1.808247 0.000000 2.052702 4.537890 7.916076 8.253125 6.424379 7.810329 5.416982 7.653541 6.134457 6.310312 4.002826 5.710081 9.713940 3.341115 4.419626 6.773917 6.269709 7.177553 6.697648 7.141026 1.099985 6.654604 7.943914 8.593595 8.139370 8.102811 3.736614 6.568456 10.134513 10.243187 10.107010 7.114004 6.215747 7.781710 6.979315 3.729927 1.806659 1.805822 0.000000 8.113099 9.956051 0.989332 8.288050 6.235944 6.837120 6.941232 8.738305 8.130142 4.725242 6.748461 9.000099 9.156767 7.772589 8.851780 4.419721 3.940730 3.244305 2.541855 1.987372 7.378532 6.786408 6.480729 6.773680 9.813326 8.772073 5.994942 9.962117 10.200541 9.080118 9.113319 5.374886 4.660230 3.570041 2.383410 9.859447 6.370784 7.419368 8.068157 0.000000 C17H19NO3 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 0 266.18679999999983 AuxInfo=1/0/N:13,21,16,17,18,19,12,11,8,6,10,9,20,7,5,15,14,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:40OOONCCC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s5;s7;s9;s4;s1s11;s2s12s14;s10;s10;s16;s17;s3s18s19;s1;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s16;s17;s18;s19;s2;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3548051 0.2215630 0.1470968 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= 13530 NPrTT= 69133 LenC2= 11929 LenP2D= 38062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.082034611241 -938.166280054971 -0.084245443730 -938.338468474396 -0.172188419424 -938.359202420259 -0.020733945864 -938.386483351511 -0.027280931251 -938.388888722005 -0.002405370494 -938.388978739529 -0.000090017524 -938.389002479871 -0.000023740341 -938.389004583231 -0.000002103361 -938.389023977071 -0.000019393840 -938.389024399585 -0.000000422514 -938.389024336452 0.000000063133 -938.389024494033 -0.000000157581 -938.389024501655 -0.000000007622 -938.389024501858 -0.000000000203 -938.389024501933 -0.000000000075 -938.389024501940 -0.000000000007 -938.389024502 17 9.337840948629e+02 -5.445203642518e+03 1.944457756249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605152. IVT= 207026 IEndB= 207026 NGot= 4160749568 MDV= 3683863417 LenX= 3683863417 LenY= 3683801472 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= 30876 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409893. 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= 30876 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= 1.31D-14 1.00D-09 XBig12= 4.36D+02 9.71D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.27D+02 2.33D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.60D-01 5.50D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.52D-04 1.11D-03. 81 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.03D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.42D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.46D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 573 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.948 -16.215 217.276 -13.034 -4.086 144.566 434.832 -33.938 365.637 -43.482 -17.671 289.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2750.800S 2017-06-17T02:00:55.000+02:00 -18.80142 -18.79419 -18.77922 -13.98744 -9.96938 -9.95870 -9.95698 -9.95663 -9.92003 -9.91684 -9.91180 -9.90964 -9.90964 -9.90798 -9.90796 -9.90749 -9.90578 -9.90483 -9.90479 -9.90029 -9.89469 -0.98016 -0.97101 -0.95178 -0.84400 -0.78275 -0.77153 -0.72107 -0.69670 -0.68080 -0.66922 -0.65448 -0.65160 -0.61379 -0.58208 -0.56419 -0.55328 -0.54798 -0.53152 -0.50066 -0.49377 -0.48462 -0.45972 -0.44364 -0.43649 -0.42479 -0.41769 -0.41326 -0.40250 -0.39666 -0.39384 -0.38214 -0.38005 -0.37379 -0.37094 -0.36124 -0.35723 -0.34993 -0.34639 -0.33764 -0.33235 -0.32610 -0.31386 -0.30704 -0.30210 -0.29598 -0.29276 -0.28736 -0.28147 -0.27622 -0.25877 -0.23065 -0.20538 -0.19490 -0.17401 -0.16044 -0.04315 -0.02911 -0.02552 -0.01394 0.02287 0.02993 0.07332 0.08419 0.08692 0.09144 0.09366 0.10170 0.10627 0.11080 0.11899 0.12330 0.12814 0.13851 0.14387 0.14583 0.15193 0.15654 0.15909 0.16213 0.16460 0.16607 0.17103 0.17403 0.18838 0.19055 0.19222 0.19914 0.20647 0.22335 0.22569 0.23153 0.23509 0.23976 0.24593 0.26084 0.26763 0.27577 0.28165 0.28357 0.28796 0.29305 0.29703 0.30085 0.30868 0.31402 0.31959 0.32402 0.33079 0.33967 0.34327 0.34674 0.35178 0.35844 0.36566 0.36792 0.37776 0.38010 0.38886 0.39115 0.40143 0.40631 0.41782 0.42018 0.42518 0.43227 0.43473 0.43923 0.44615 0.45203 0.46028 0.46306 0.47702 0.48560 0.49559 0.50936 0.51595 0.52268 0.53525 0.54290 0.55128 0.57194 0.58473 0.59565 0.60957 0.62133 0.62685 0.63067 0.64991 0.67292 0.69063 0.69970 0.70153 0.71106 0.72163 0.73911 0.74380 0.76373 0.78043 0.79850 0.81177 0.82594 0.83945 0.85243 0.85811 0.86713 0.88188 0.90613 0.91746 0.93762 0.94186 0.95082 0.95549 0.97339 0.98490 0.99865 1.00922 1.03396 1.03770 1.03992 1.05442 1.06342 1.07542 1.08649 1.09188 1.10302 1.12048 1.12849 1.14495 1.16139 1.17079 1.19274 1.19717 1.21746 1.23185 1.24435 1.28050 1.35013 1.38827 1.40434 1.45201 1.46936 1.53271 1.59646 1.72093 1.75473 1.79703 22.28682 22.37072 22.50935 22.52833 22.54940 22.56927 22.57626 22.60957 22.61767 22.64466 22.65920 22.70584 22.72120 22.73593 22.75622 22.78089 22.82616 31.54728 41.51769 41.53425 41.55552 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.323220 -0.432533 -0.434536 -0.073038 -0.355724 -0.462821 0.290867 -0.502949 0.282387 0.529203 -0.516379 -0.514375 -0.625021 0.208136 0.105986 -0.452314 -0.365203 -0.354003 -0.400702 0.269392 -0.524023 0.248737 0.201277 0.231283 0.235349 0.190266 0.262176 0.255709 0.224778 0.230319 0.186552 0.239285 0.250081 0.249744 0.218067 0.378115 0.228319 0.227678 0.240596 0.352539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.323220 -0.054418 -0.081998 -0.073038 -0.106987 -0.030261 0.290867 -0.077335 0.282387 0.529203 -0.254203 -0.258666 0.016628 0.208136 0.105986 -0.213029 -0.115122 -0.104259 -0.182635 0.269392 0.172570 0.00000 7.83816591e-01 -4.36632155e-01 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