Gaussian 09 GINC-KIMIK2122 CBGUSER 000156372 EM64L-G09RevD.01 31-Aug-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 286.22279999999984 1 1 AuxInfo=1/0/N:16,20,23,21,22,15,19,17,18,8,9,10,5,14,11,13,7,6,12,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNNC3C3C3CCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5s6;s5;s2s8;s5;s4s10;s1s2;s3;s12s13;s10;s3;s11;s13;s14;s15;s17s20;s18;s19s22;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1208.inp" -scrdir="/scratch/" chk=000156372.chk nprocshared=8 mem=21GB #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 000156372 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 8 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 12 6 9 12 6 13 16 7 11 28 7 8 10 7 9 24 25 26 27 11 15 17 14 14 18 19 20 29 30 31 32 21 33 22 34 23 35 21 36 37 23 38 39 1.2218 1.3629 1.5001 1.444 1.3597 1.3939 1.48 1.3693 1.3789 1.0072 1.3838 1.4776 1.4215 1.474 1.5189 1.0966 1.095 1.0949 1.0968 1.3929 1.4097 1.3996 1.4625 1.401 1.4106 1.4038 1.3995 1.0862 1.0938 1.093 1.0932 1.3976 1.085 1.4 1.0868 1.3889 1.0868 1.3931 1.0867 1.087 1.3874 1.0863 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 9 6 6 13 7 7 11 7 7 8 2 2 3 4 4 5 5 5 5 9 9 24 2 2 2 8 8 26 5 5 11 4 4 10 1 1 2 3 3 14 12 12 13 10 10 20 3 3 3 30 30 31 11 11 21 13 13 22 14 14 23 15 15 21 17 17 20 18 18 23 19 19 22 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 12 12 13 16 16 11 28 28 8 10 10 3 7 7 5 6 6 9 24 25 24 25 25 8 26 27 26 27 27 11 15 15 10 17 17 2 14 14 14 18 18 13 19 19 20 29 29 30 31 32 31 32 32 21 33 33 22 34 34 23 35 35 21 36 36 20 37 37 23 38 38 22 39 39 122.4269 120.9358 116.4798 117.9752 123.6729 118.2709 110.8034 126.9974 122.1976 122.0396 108.7137 129.2428 123.0823 114.9528 121.8086 106.6289 132.0178 121.2668 108.6802 109.0113 111.5338 109.9206 109.9045 107.7763 110.8677 110.423 107.2214 108.8726 111.3322 108.0837 106.5366 134.7185 118.7432 107.2866 129.9892 122.722 121.84 122.9333 115.2033 121.6235 122.3848 115.9813 119.2849 118.355 122.3509 119.2359 120.8629 119.9011 112.2688 109.8913 109.4263 109.778 103.3506 112.0071 117.5742 121.4512 120.9746 122.1337 121.5112 116.3348 119.9544 121.2875 118.7538 120.7386 119.5449 119.7164 120.9853 119.4302 119.5844 120.1511 119.8262 120.0213 119.3755 120.3043 120.3128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 9 9 12 12 6 6 6 12 12 12 6 6 9 9 13 13 16 16 6 6 16 16 6 6 6 13 13 13 11 11 28 28 7 7 28 28 8 8 10 10 7 7 7 10 10 10 7 7 8 8 2 2 3 3 5 5 5 24 24 24 25 25 25 5 5 15 15 5 5 11 11 4 4 10 10 1 1 2 2 3 3 18 18 3 3 14 14 12 12 13 13 10 10 29 29 11 11 33 33 13 13 34 34 14 14 35 35 15 15 36 36 18 18 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 6 6 6 6 9 9 9 9 9 9 12 12 12 12 6 6 6 6 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23 3 7 3 7 8 26 27 8 26 27 1 14 1 14 2 7 2 7 14 18 14 18 30 31 32 30 31 32 5 6 5 6 10 17 10 17 4 6 4 6 9 24 25 9 24 25 11 15 11 15 4 5 4 5 2 26 27 2 26 27 2 26 27 4 17 4 17 20 29 20 29 21 33 21 33 13 19 13 19 12 19 12 19 22 34 22 34 23 35 23 35 21 36 21 36 20 37 20 37 23 38 23 38 22 39 22 39 17 37 17 37 19 39 19 39 -174.6371 9.8393 0.6399 -174.8837 -42.1591 -162.9122 79.5594 142.3663 21.6133 -95.9151 -172.0285 9.6829 3.5183 -174.7703 -12.2382 162.9853 164.4278 -20.3487 13.0955 -165.6839 -163.7543 17.4662 -154.2745 83.2451 -40.1326 22.3823 -100.098 136.5242 -1.8149 -178.3654 177.7306 1.18 1.3034 -179.2273 -178.2676 1.2017 -177.7394 -0.7372 1.6087 178.6109 -31.0392 88.7563 -152.3555 149.7581 -90.4464 28.4418 -0.8388 179.6639 178.4476 -1.0497 -170.8571 13.0104 13.5564 -162.5762 49.047 170.7137 -70.2298 -70.1806 51.4861 170.5425 171.3569 -66.9765 52.08 -0.2632 -179.78 179.3294 -0.1874 179.7476 -0.3166 0.2972 -179.767 -179.4449 0.4801 -0.0471 179.8778 173.2022 -7.871 -8.53 170.3968 -2.5836 178.5344 176.2699 -2.6122 -178.8453 2.8523 2.3108 -175.9915 -177.6803 1.5495 1.2117 -179.5586 -0.1796 179.8923 179.884 -0.0441 0.1719 -179.9695 -179.7534 0.1052 -0.6047 179.834 177.7804 -1.7809 0.6408 179.6533 -178.6084 0.4042 -0.0599 -179.9183 179.8681 0.0097 -0.9295 -179.942 178.6309 -0.3815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12636 LenP2D= 40680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.73D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00633 0.00813 0.01190 0.01374 0.01467 0.01534 0.01708 0.01736 0.01813 0.01917 0.01965 0.01970 0.02016 0.02021 0.02043 0.02059 0.02075 0.02091 0.02108 0.02127 0.02132 0.02139 0.02155 0.02164 0.02173 0.02206 0.02248 0.03505 0.03859 0.04207 0.04488 0.05558 0.06135 0.07102 0.07742 0.08752 0.09011 0.09409 0.11550 0.15200 0.15852 0.15976 0.15999 0.16000 0.16000 0.16000 0.16005 0.16014 0.16049 0.16057 0.16259 0.19825 0.21389 0.22017 0.22092 0.22552 0.22631 0.23122 0.24043 0.24129 0.24417 0.24691 0.24839 0.24966 0.25264 0.25776 0.29498 0.30384 0.32187 0.33774 0.34035 0.34102 0.34169 0.34282 0.34298 0.34388 0.34431 0.34528 0.34706 0.35165 0.35186 0.35192 0.35228 0.35253 0.35309 0.35374 0.35729 0.37025 0.38014 0.39550 0.39602 0.41031 0.41418 0.42472 0.43867 0.44772 0.45158 0.45228 0.45581 0.45835 0.46048 0.46500 0.46970 0.47427 0.47633 0.49536 0.49884 0.54519 0.67537 0.92528 RFO step: Lambda=-2.95782807D-07. 1 2 3 0.00140294 0.00000121 0.00000000 0.00000114 0.00000055 0.00000055 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 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D115 2.37304 2.62611 2.84010 2.73797 2.61335 2.70582 2.80713 2.67704 2.63564 1.91762 2.69199 2.83540 2.69645 2.72591 2.89658 2.09481 2.08683 2.07883 2.09126 2.72797 2.69719 2.67035 2.77653 2.69081 2.67976 2.67735 2.64561 2.06843 2.07693 2.08802 2.07905 2.65715 2.06806 2.66223 2.06420 2.65457 2.06786 2.71052 2.06753 2.06911 2.67941 2.06828 2.06630 2.08925 2.16484 2.02532 2.11498 2.10593 2.06093 1.90386 2.22296 2.15635 2.11805 1.88347 2.27832 2.06854 2.03526 2.17850 1.88195 2.26444 2.12365 1.89777 1.92352 1.94711 1.94005 1.89543 1.86006 1.95333 1.85158 1.86866 1.96685 1.92523 1.89374 1.86945 2.32583 2.08790 1.88590 2.26496 2.13231 2.09404 2.18562 2.00343 2.07690 2.12098 2.08523 2.10539 2.07936 2.09831 2.06409 2.11124 2.10785 1.89410 1.95864 1.91238 1.89641 1.85067 1.94766 2.03970 2.13260 2.11088 2.08711 2.12351 2.07199 2.09825 2.05901 2.12592 2.11399 2.09392 2.07528 2.12836 2.08040 2.07442 2.11310 2.07783 2.09223 2.08419 2.10097 2.09800 -2.89439 0.29016 0.15030 -2.94834 -0.82546 -2.97722 1.28618 2.40549 0.25373 -1.76605 -3.10633 0.04951 -0.05842 3.09743 -0.27817 2.81663 2.80685 -0.38152 0.20086 -2.92757 -2.88558 0.26917 -2.57069 1.61657 -0.55727 0.51605 -1.57987 2.52947 -0.01432 -2.98124 3.12157 0.15465 0.01655 -3.12877 -3.11961 0.01825 -3.05611 -0.07219 0.00637 2.99029 -0.44420 1.68633 -2.53417 2.79650 -1.35615 0.70653 0.00359 -3.14002 3.05627 -0.08735 3.11948 0.17354 0.02386 -2.92208 0.84226 2.92746 -1.23628 -1.27820 0.80699 2.92644 2.96410 -1.23389 0.88555 -0.01239 3.13259 3.13090 -0.00731 -3.13444 0.00487 0.00492 -3.13895 -3.13202 0.00792 0.00538 -3.13786 3.02978 -0.09439 -0.12693 3.03209 0.00998 3.13397 3.13869 -0.02051 3.14138 0.03678 0.01301 -3.09159 3.13517 -0.00357 0.01092 -3.12781 -0.00109 3.13901 -3.14041 -0.00031 -0.00138 3.14052 -3.14135 0.00055 0.00403 -3.12966 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0.00009 0.00008 0.00007 0.00006 -0.00003 -0.00010 0.00017 0.00052 0.00016 0.00009 0.00026 0.00002 0.00007 0.00003 -0.00001 0.00011 -0.00011 -0.00029 -0.00015 0.00001 0.00001 0.00001 0.00005 0.00012 0.00000 -0.00009 -0.00043 0.00005 -0.00003 0.00019 0.00000 0.00000 0.00004 0.00012 -0.00018 0.00005 -0.00001 0.00002 -0.00006 -0.00007 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00009 0.00002 -0.00025 -0.00002 -0.00009 0.00006 0.00000 0.00003 -0.00005 -0.00016 0.00002 0.00008 -0.00011 0.00016 -0.00006 0.00001 -0.00009 0.00019 0.00026 -0.00016 0.00014 -0.00013 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00012 0.00005 -0.00021 0.00004 0.00002 -0.00006 -0.00006 0.00002 0.00004 -0.00033 0.00045 -0.00013 -0.00010 -0.00015 0.00025 0.00009 0.00016 -0.00024 0.00002 0.00001 -0.00003 -0.00008 0.00013 -0.00008 -0.00007 0.00029 -0.00017 -0.00001 0.00011 -0.00010 -0.00014 -0.00010 0.00024 0.00004 -0.00014 0.00010 0.00000 0.00008 -0.00008 0.00000 0.00004 -0.00004 0.00002 0.00007 -0.00009 0.00007 0.00002 -0.00008 0.00011 0.00058 -0.00165 -0.00118 0.00047 0.00032 0.00055 0.00209 0.00193 0.00216 0.00177 0.00266 0.00009 0.00097 -0.00037 -0.00087 -0.00130 -0.00180 0.00114 0.00105 0.00205 0.00196 0.00158 0.00164 0.00184 0.00068 0.00074 0.00093 0.00009 -0.00068 -0.00371 -0.00448 -0.00041 -0.00037 0.00321 0.00325 0.00098 0.00165 0.00027 0.00093 -0.00064 -0.00074 -0.00082 0.00026 0.00016 0.00008 -0.00052 -0.00010 -0.00133 -0.00092 -0.00077 -0.00161 -0.00027 -0.00111 -0.00041 -0.00031 -0.00047 -0.00030 -0.00020 -0.00035 -0.00013 -0.00003 -0.00018 0.00057 0.00054 0.00023 0.00019 -0.00055 -0.00049 -0.00010 -0.00003 -0.00019 0.00002 -0.00015 0.00006 -0.00085 -0.00074 -0.00180 -0.00169 0.00005 -0.00006 0.00014 0.00003 -0.00004 0.00001 -0.00013 -0.00008 0.00002 0.00005 0.00013 0.00016 -0.00003 0.00002 -0.00009 -0.00004 0.00002 0.00009 -0.00019 -0.00011 0.00009 0.00014 0.00003 0.00008 -0.00018 -0.00020 -0.00021 -0.00023 0.00007 0.00000 0.00002 -0.00005 0.00007 0.00009 0.00002 0.00004 2.37301 2.62601 2.84027 2.73849 2.61351 2.70591 2.80740 2.67706 2.63571 1.91765 2.69198 2.83550 2.69634 2.72562 2.89643 2.09482 2.08684 2.07883 2.09132 2.72808 2.69719 2.67026 2.77611 2.69086 2.67973 2.67754 2.64561 2.06844 2.07697 2.08815 2.07887 2.65720 2.06805 2.66224 2.06414 2.65450 2.06788 2.71052 2.06754 2.06912 2.67938 2.06830 2.06630 2.08935 2.16487 2.02507 2.11496 2.10585 2.06100 1.90386 2.22299 2.15630 2.11788 1.88349 2.27840 2.06843 2.03542 2.17844 1.88196 2.26435 2.12384 1.89803 1.92336 1.94724 1.93992 1.89537 1.86002 1.95334 1.85159 1.86867 1.96697 1.92529 1.89353 1.86949 2.32585 2.08784 1.88584 2.26499 2.13236 2.09371 2.18607 2.00330 2.07680 2.12083 2.08548 2.10547 2.07951 2.09806 2.06411 2.11125 2.10782 1.89402 1.95876 1.91230 1.89634 1.85096 1.94749 2.03969 2.13271 2.11078 2.08697 2.12341 2.07223 2.09829 2.05887 2.12602 2.11399 2.09400 2.07519 2.12836 2.08044 2.07438 2.11312 2.07790 2.09214 2.08425 2.10099 2.09792 -2.89427 0.29074 0.14865 -2.94952 -0.82499 -2.97690 1.28673 2.40758 0.25566 -1.76389 -3.10456 0.05217 -0.05833 3.09840 -0.27854 2.81577 2.80556 -0.38332 0.20200 -2.92652 -2.88353 0.27113 -2.56911 1.61822 -0.55543 0.51673 -1.57913 2.53041 -0.01424 -2.98192 3.11786 0.15017 0.01614 -3.12914 -3.11639 0.02151 -3.05513 -0.07055 0.00664 2.99122 -0.44484 1.68559 -2.53499 2.79676 -1.35599 0.70662 0.00308 -3.14012 3.05493 -0.08827 3.11871 0.17192 0.02359 -2.92319 0.84185 2.92714 -1.23675 -1.27850 0.80680 2.92609 2.96397 -1.23392 0.88537 -0.01182 3.13313 3.13112 -0.00712 -3.13500 0.00438 0.00483 -3.13898 -3.13221 0.00794 0.00523 -3.13780 3.02893 -0.09514 -0.12872 3.03040 0.01003 3.13391 3.13883 -0.02048 3.14134 0.03679 0.01288 -3.09167 3.13519 -0.00351 0.01105 -3.12765 -0.00112 3.13903 -3.14050 -0.00035 -0.00136 3.14061 -3.14154 0.00043 0.00412 -3.12952 3.10976 -0.02389 0.00593 3.14042 -3.13867 -0.00418 -0.00065 3.14056 -3.14081 0.00040 -0.01363 3.13506 3.11995 -0.01455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000022 0.009092 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.758998e-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 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 8 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 12 6 9 12 6 13 16 7 11 28 7 8 10 7 9 24 25 26 27 11 15 17 14 14 18 19 20 29 30 31 32 21 33 22 34 23 35 21 36 37 23 38 39 1.2558 1.3897 1.5029 1.4489 1.3829 1.4319 1.4855 1.4166 1.3947 1.0148 1.4245 1.5004 1.4269 1.4425 1.5328 1.1085 1.1043 1.1001 1.1066 1.4436 1.4273 1.4131 1.4693 1.4239 1.4181 1.4168 1.4 1.0946 1.0991 1.1049 1.1002 1.4061 1.0944 1.4088 1.0923 1.4047 1.0943 1.4343 1.0941 1.0949 1.4179 1.0945 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 9 6 6 13 7 7 11 7 7 8 2 2 3 4 4 5 5 5 5 9 9 24 2 2 2 8 8 26 5 5 11 4 4 10 1 1 2 3 3 14 12 12 13 10 10 20 3 3 3 30 30 31 11 11 21 13 13 22 14 14 23 15 15 21 17 17 20 18 18 23 19 19 22 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 12 12 13 16 16 11 28 28 8 10 10 3 7 7 5 6 6 9 24 25 24 25 25 8 26 27 26 27 27 11 15 15 10 17 17 2 14 14 14 18 18 13 19 19 20 29 29 30 31 32 31 32 32 21 33 33 22 34 34 23 35 35 21 36 36 20 37 37 23 38 38 22 39 39 119.7055 124.0364 116.0425 121.1797 120.6611 118.0828 109.0831 127.3663 123.5497 121.3551 107.9149 130.5381 118.5185 116.6118 124.8191 107.8277 129.743 121.6763 108.7344 110.2098 111.5609 111.1567 108.6002 106.5738 111.9177 106.0879 107.0666 112.6924 110.3078 108.5035 107.1118 133.2602 119.6278 108.0541 129.7729 122.1726 119.9794 125.227 114.7881 118.9978 121.5233 119.4747 120.6299 119.1385 120.2241 118.2635 120.9654 120.771 108.524 112.2216 109.5713 108.6564 106.0358 111.5928 116.8664 122.1888 120.9447 119.5823 121.6682 118.7164 120.2207 117.9726 121.8065 121.1224 119.973 118.9045 121.9461 119.1983 118.8556 121.0715 119.0511 119.8759 119.4152 120.3769 120.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 9 9 12 12 6 6 6 12 12 12 6 6 9 9 13 13 16 16 6 6 16 16 6 6 6 13 13 13 11 11 28 28 7 7 28 28 8 8 10 10 7 7 7 10 10 10 7 7 8 8 2 2 3 3 5 5 5 24 24 24 25 25 25 5 5 15 15 5 5 11 11 4 4 10 10 1 1 2 2 3 3 18 18 3 3 14 14 12 12 13 13 10 10 29 29 11 11 33 33 13 13 34 34 14 14 35 35 15 15 36 36 18 18 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 6 6 6 6 9 9 9 9 9 9 12 12 12 12 6 6 6 6 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 3 7 3 7 8 26 27 8 26 27 1 14 1 14 2 7 2 7 14 18 14 18 30 31 32 30 31 32 5 6 5 6 10 17 10 17 4 6 4 6 9 24 25 9 24 25 11 15 11 15 4 5 4 5 2 26 27 2 26 27 2 26 27 4 17 4 17 20 29 20 29 21 33 21 33 13 19 13 19 12 19 12 19 22 34 22 34 23 35 23 35 21 36 21 36 20 37 20 37 23 38 23 38 22 39 22 39 17 37 17 37 19 39 19 -165.8361 16.6251 8.6113 -168.9275 -47.2954 -170.5822 73.6926 137.8246 14.5378 -101.1873 -177.9798 2.8367 -3.3471 177.4694 -15.9382 161.3813 160.8208 -21.8597 11.5085 -167.7375 -165.3316 15.4224 -147.2898 92.6227 -31.929 29.5675 -90.5201 144.9282 -0.8207 -170.8125 178.8528 8.861 0.9485 -179.2654 -178.7402 1.0459 -175.1023 -4.1364 0.3649 171.3308 -25.4511 96.6196 -145.1972 160.2275 -77.7018 40.4814 0.2059 -179.91 175.1111 -5.0048 178.7329 9.9428 1.3672 -167.4228 48.2582 167.731 -70.8337 -73.2354 46.2374 167.6726 169.8305 -70.6967 50.7385 -0.71 179.4842 179.3871 -0.4187 -179.5904 0.2788 0.2821 -179.8486 -179.4517 0.454 0.308 -179.7863 173.5935 -5.4084 -7.2723 173.7258 0.5719 179.563 179.8337 -1.1752 179.988 2.1075 0.7455 -177.135 179.6317 -0.2043 0.6257 -179.2104 -0.0626 179.8518 -179.9321 -0.0177 -0.079 179.9384 -179.986 0.0314 0.2311 -179.3163 178.1742 -1.3733 0.3503 179.9442 -179.82 -0.2262 -0.0413 179.9413 -179.9566 0.026 -0.785 179.6204 178.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 286.22279999999984 AuxInfo=1/0/N:16,20,23,21,22,15,19,17,18,8,9,10,5,14,11,13,7,6,12,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNNC3C3C3CCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5s6;s5;s2s8;s5;s4s10;s1s2;s3;s12s13;s10;s3;s11;s13;s14;s15;s17s20;s18;s19s22;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332314 0.000000 4.064484 2.393569 0.000000 6.044421 3.719948 3.120767 0.000000 4.933500 2.781207 3.715317 2.207754 0.000000 3.553482 1.362897 1.359667 2.597974 2.490945 0.000000 4.724783 2.392729 2.476704 1.369261 1.383781 1.473997 0.000000 4.121601 2.486070 4.262640 3.622843 1.477556 2.932726 2.503474 0.000000 2.775229 1.500111 3.773397 4.116752 2.434693 2.510067 2.798917 1.518872 0.000000 6.349359 4.179057 4.739316 2.232290 1.421545 3.684749 2.279888 2.619435 3.770675 0.000000 6.908494 4.598336 4.439876 1.378933 2.255688 3.712218 2.262192 3.704702 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6.151460 6.088379 5.487055 6.238072 6.736466 6.953027 6.707655 3.100114 2.438557 1.790958 0.000000 6.600450 4.310521 3.069386 1.014763 3.281871 2.973795 2.186661 4.660796 4.959490 3.270164 2.130579 5.460893 4.443329 5.460401 4.551987 2.424638 2.869696 5.110924 6.793786 4.910616 4.230735 6.505754 7.244663 5.133945 5.411130 6.000615 5.057185 0.000000 7.268450 5.574387 6.728545 4.497822 2.970051 5.469036 4.286118 3.229176 4.684691 2.200654 3.481853 6.887181 7.839103 7.905093 1.094568 7.217587 3.996507 9.072737 9.185135 2.173947 3.463975 10.189376 10.251313 3.419429 2.798803 5.308512 4.911470 5.463765 0.000000 5.906193 4.382235 2.109962 4.019010 5.438296 3.322399 4.023852 6.243302 5.662507 6.146338 5.398755 4.702238 2.585598 3.922005 7.563123 1.099063 6.280117 2.545225 4.873513 8.193893 7.635430 3.850085 4.850272 6.695663 7.163414 6.431383 5.688188 3.415708 8.269205 0.000000 6.237995 4.361921 2.160784 2.942768 4.678071 3.062260 3.309677 5.704664 5.553932 5.131054 4.232137 4.984063 3.050991 4.386590 6.494195 1.104933 4.998842 3.197263 5.479310 6.994224 6.353857 4.575767 5.562564 5.994810 6.670253 6.409999 5.796042 2.242735 7.287943 1.790465 0.000000 5.916509 3.903400 2.124133 2.520994 4.131498 2.635580 2.758178 5.171056 4.857384 4.650691 3.841980 4.736371 3.347401 4.477853 6.033867 1.100184 4.723870 3.904483 5.725865 6.605435 6.050811 5.281932 6.063539 5.779088 5.974342 5.815377 4.761609 1.979122 6.795249 1.756811 1.823734 0.000000 8.966996 6.633865 5.852953 2.892027 4.507761 5.477923 4.228425 5.985079 6.827806 3.501138 2.200471 7.947659 7.218168 8.149465 3.996238 5.205045 1.094371 7.858058 9.498898 3.476764 2.181126 9.239804 9.990602 6.382479 6.384833 7.876747 6.880932 2.827654 5.090741 6.109294 4.800134 4.640013 0.000000 5.842554 4.880812 2.755855 5.304471 6.431935 4.116567 5.110478 6.995332 6.360137 7.268004 6.655207 4.706070 2.197850 3.456986 8.668234 2.580592 7.582881 1.092327 3.926377 9.378614 8.897986 2.157923 3.438407 7.157757 8.037648 6.894340 6.671705 4.796208 9.289476 2.078465 2.651158 3.620360 7.447890 0.000000 2.557234 4.091141 4.617860 7.410109 6.831840 4.878102 6.256564 6.260739 5.077328 8.198806 8.491110 2.664398 3.439669 2.158492 9.365021 5.904806 9.841354 3.928738 1.094262 10.580753 10.788767 3.443573 2.188839 6.176351 7.092265 4.711485 5.593923 7.604209 9.422903 5.880103 6.463442 6.601297 10.246526 5.020330 0.000000 9.521716 7.571287 8.147947 5.271850 4.757322 7.098689 5.706678 5.515899 6.921464 3.426202 3.897509 8.959539 9.414122 9.772163 2.165065 8.229810 3.457649 10.477624 11.110710 1.094091 2.184359 11.720017 12.019423 5.705808 5.227889 7.680677 7.047795 5.997904 2.506598 9.287469 8.078423 7.692356 4.358337 10.456568 11.500257 0.000000 10.198317 7.970427 7.801739 4.679793 5.307999 7.093702 5.677025 6.539063 7.737298 3.911970 3.400391 9.371545 9.159721 9.861929 3.445472 7.441069 2.162895 9.977756 11.231230 2.184506 1.094927 11.320371 11.903644 6.832161 6.585034 8.685703 7.805167 5.018902 4.349840 8.421377 7.101206 6.855247 2.503043 9.700549 11.832250 2.491589 0.000000 6.178893 6.139469 4.646149 7.551967 8.266659 5.855141 7.092006 8.482934 7.616831 9.288088 8.880314 5.377809 3.430345 3.908634 10.659868 4.928886 9.902904 2.163342 3.429042 11.506288 11.163503 1.094486 2.180439 8.495288 9.524978 7.834451 8.013080 7.169190 11.137684 4.346156 5.081106 5.934714 9.843670 2.465202 4.353740 12.559655 12.011273 0.000000 4.969970 5.881890 5.365635 8.429046 8.467082 6.177638 7.576234 8.232863 7.158919 9.709780 9.671083 4.660129 3.934104 3.439694 10.993859 6.224136 10.890148 3.448627 2.173100 12.059263 12.009209 2.183126 1.093440 8.142549 9.184461 7.018013 7.628563 8.329519 11.237594 5.853727 6.598584 7.133112 11.066815 4.333030 2.534446 13.051527 12.972147 2.513243 0.000000 0.6533845 0.1519003 0.1264560 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12603 LenP2D= 40465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.13D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 251 251 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -971.178761319889 -971.197797511166 -0.019036191277 -971.421166968175 -0.223369457008 -969.608196218940 1.812970749234 -971.467890379016 -1.859694160076 -971.560693566206 -0.092803187190 -971.627851827293 -0.067158261087 -971.630519492624 -0.002667665331 -971.631048976459 -0.000529483835 -971.631107024813 -0.000058048355 -971.631111025463 -0.000004000650 -971.631015472879 0.000095552585 -971.631015113741 0.000000359137 -971.631015839027 -0.000000725286 -971.631016116562 -0.000000277535 -971.631016189122 -0.000000072559 -971.631016190930 -0.000000001808 -971.631016191250 -0.000000000321 -971.631016191266 -0.000000000016 -971.631016191226 0.000000000040 -971.631016191 20 9.681865272057e+02 -5.891045086057e+03 2.125182275344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 2818572288 MDV= 2224822230 LenX= 2224822230 LenY= 2224753145 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58362819e-02 1.94572952e+00 8.02394501e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006688244 -0.047932770 0.005555102 -0.015785719 -0.008133384 -0.003715383 -0.006476072 -0.001308725 0.006598514 0.000430010 0.045222036 0.009947806 0.015236576 -0.027386882 -0.001822415 0.058403660 0.012422513 -0.002427320 -0.037208687 -0.010840583 0.005313575 -0.000850722 -0.000967855 -0.001302872 0.003504873 -0.001599005 -0.000106989 0.001712606 -0.024177166 -0.008668090 0.003081914 0.024933173 0.004260912 0.000621364 0.027259306 -0.002851425 -0.035070828 0.015549610 -0.008104660 0.010875322 -0.015868024 0.002654431 0.007751906 -0.010410052 -0.003338995 0.008006527 -0.002264394 0.001837080 0.000464884 0.009597272 0.002304010 0.003315395 0.017571748 0.000458254 -0.005232358 -0.004286430 -0.001179813 -0.001149902 -0.026943632 -0.005879293 0.000462000 0.023321860 0.005150057 0.006924043 0.013508954 -0.000483889 -0.014737516 -0.010218736 -0.001254133 -0.000773745 -0.004347345 -0.007972832 0.001928923 -0.004838802 0.000681997 -0.011113451 0.001667152 0.001219126 0.001592327 -0.000543981 0.005777334 -0.001619034 0.006264457 0.002158038 0.000457366 -0.005935320 -0.001545454 -0.006592879 -0.003137593 -0.003332004 0.002669702 0.006342799 -0.003742286 0.006026941 -0.001403521 0.002589448 0.000582055 0.006681686 0.001586025 0.003338765 0.004134750 0.000472713 0.004665169 -0.006518944 0.001807873 0.004228924 -0.002478310 -0.000924995 0.004055797 0.003299832 0.000317084 -0.001658325 0.005143999 -0.001421704 -0.005379565 -0.001379693 -0.000614828 0.058403660 0.012543336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.653083993060 -971.653103232899 -0.000019239839 -971.653100537199 0.000002695700 -971.653103618158 -0.000003080959 -971.653103695022 -0.000000076863 -971.653103708435 -0.000000013414 -971.653103710201 -0.000000001765 -971.653103710260 -0.000000000060 -971.653103710310 -0.000000000050 -971.653103710 9 9.668931859831e+02 -5.852062522833e+03 2.106616559752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 2818572288 MDV= 2224822230 LenX= 2224822230 LenY= 2224753145 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.878976 -14.227293 -14.207631 -14.186115 -10.171981 -10.147394 -10.106984 -10.098874 -10.091064 -10.078800 -10.069742 -10.061151 -10.059561 -10.048641 -10.044164 -10.040570 -10.040136 -10.040008 -10.034945 -10.030006 -10.028324 -10.028118 -10.019236 -1.107347 -1.077341 -1.041105 -1.011820 -0.923944 -0.895963 -0.884445 -0.857017 -0.846089 -0.822461 -0.813608 -0.800770 -0.788541 -0.750143 -0.746308 -0.724351 -0.693026 -0.684206 -0.672153 -0.656940 -0.643762 -0.627514 -0.615661 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1.17449 0.81384 0.78911 0.23067 0.83481 0.90739 0.75812 0.10539 0.05489 0.16336 1.17436 0.81386 0.76153 0.34541 0.79943 0.96073 0.81864 -0.04560 -0.14598 0.18788 1.17426 0.81383 0.74982 0.46750 0.92673 0.88574 0.83063 -0.02867 -0.15732 0.21966 1.17438 0.81401 0.75286 0.57104 0.90337 0.95065 0.75697 0.05521 0.18329 0.21941 1.17421 0.81433 0.73280 0.75652 0.97383 0.78667 0.94218 0.22028 0.08547 0.18855 1.17431 0.81413 0.74636 0.55016 0.89838 0.94068 0.79844 0.02837 0.16811 0.23458 1.17432 0.81405 0.74941 0.55056 0.91259 0.93033 0.79243 0.03390 0.14438 0.24107 1.17440 0.81397 0.75860 0.57774 0.89592 0.97642 0.73177 0.04606 0.12878 0.18839 1.17441 0.81413 0.75623 0.54049 0.94151 0.90289 0.75965 0.12194 -0.00728 0.22918 1.17446 0.81411 0.76243 0.54890 0.93539 0.91863 0.72967 0.07666 0.01324 0.20990 1.17445 0.81406 0.76171 0.55530 0.91199 0.94757 0.73166 0.04859 0.06060 0.20309 1.17441 0.81411 0.75766 0.55703 0.94857 0.90752 0.75001 0.14776 -0.04106 0.21673 0.50513 0.22708 0.50554 0.23407 0.50298 0.19688 0.50922 0.21834 0.49208 0.16610 0.51251 0.23214 0.50702 0.20934 0.50730 0.22867 0.51164 0.23208 0.51154 0.23253 0.51447 0.22866 0.50616 0.20254 0.51206 0.23464 0.51199 0.23511 0.51137 0.22837 0.51085 0.22246 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.201788 -0.258352 -0.201441 -0.503132 0.257885 0.326190 0.059808 -0.514300 -0.412389 0.157909 0.237914 0.167923 0.329732 0.117822 -0.381181 -0.674835 -0.353517 -0.343048 -0.292056 -0.233154 -0.183382 -0.209011 -0.232743 0.267787 0.260387 0.300142 0.272439 0.341823 0.255350 0.283642 0.264037 0.256289 0.255926 0.256871 0.291295 0.253305 0.252908 0.260255 0.266687 1.00000 3.04601686e-01 2.03848161e+00 2.22187822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7742 5.1813 0.5647 5.2692 -62.9191 -101.0925 -132.3312 -13.3620 1.6346 3.8868 35.8618 -2.3116 -33.5502 -13.3620 1.6346 3.8868 4.0974 52.0529 18.1626 31.9508 65.7793 -58.0620 -10.6673 -7.1133 11.0983 7.0806 -6073.5123 -1791.5434 -289.5456 -77.4773 53.2746 -121.3556 1.2168 -17.7989 -12.0749 -1520.5195 -1593.7461 -369.9255 0.5601 7.0883 4.4231 0 -971.6531037 9.868E-9 5.305E-5 26.6623874,-1.7186035,-24.943784,-9.9343539,1.2152546,2.8897536 C01 [X(C19H16N3O1)] 0.3175779 2.0276838 0.2577212 @ 0.000041297 -0.000008171 -0.000008352 0.000010814 0.000032975 -0.000083712 -0.000036081 0.000025219 -0.000008324 0.000153357 -0.000047819 0.000154978 0.000157349 0.000035436 -0.000026257 0.000049876 0.000008849 0.000091393 -0.000124051 -0.000035903 -0.000049697 -0.000107902 0.000018578 0.000026554 0.000075891 -0.000059198 -0.000047364 -0.000107761 -0.000003849 0.000005325 -0.000068841 0.000031100 -0.000043377 -0.000146105 0.000103054 0.000074568 -0.000022136 -0.000048526 -0.000018627 0.000198559 -0.000101461 0.000026871 0.000045790 0.000020981 0.000011287 0.000041150 0.000008355 0.000090909 -0.000005029 -0.000021268 0.000006944 0.000002800 0.000020601 -0.000005662 -0.000134604 0.000080162 -0.000036199 -0.000019430 -0.000037928 -0.000003989 -0.000013287 0.000018205 0.000001680 -0.000004949 -0.000004224 0.000002215 0.000065919 -0.000039350 0.000019480 0.000013525 0.000010423 0.000013753 -0.000010257 -0.000013351 0.000003154 0.000010494 0.000000286 0.000010435 -0.000005434 0.000002181 0.000005001 -0.000022327 0.000010785 -0.000133842 -0.000008462 0.000003985 0.000005197 0.000003126 0.000008820 -0.000005852 0.000007490 0.000018360 -0.000021379 -0.000053406 -0.000001053 -0.000045092 0.000008094 -0.000011400 -0.000003996 -0.000004382 -0.000025978 -0.000009795 0.000012117 -0.000003556 0.000010174 -0.000001214 0.000018408 -0.000000604 -0.000000787 -0.000013199 -0.000006201 -0.000007464 -0.000012187 -0.000002722 0.000006261 0.000011658 0.000001125 286.22279999999984 AuxInfo=1/0/N:16,20,23,21,22,15,19,17,18,8,9,10,5,14,11,13,7,6,12,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNNC3C3C3CCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5s6;s5;s2s8;s5;s4s10;s1s2;s3;s12s13;s10;s3;s11;s13;s14;s15;s17s20;s18;s19s22;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000156372 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 1 1 AuxInfo=1/0/N:16,20,23,21,22,15,19,17,18,8,9,10,5,14,11,13,7,6,12,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNNC3C3C3CCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5s6;s5;s2s8;s5;s4s10;s1s2;s3;s12s13;s10;s3;s11;s13;s14;s15;s17s20;s18;s19s22;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1862.inp" -scrdir="/scratch/" chk=000156372-Freq.chk nprocshared=8 mem=21GB #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 000156372 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000051 0.020870 0.002556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.8996478095 262 616 262 79 79 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 39 39 39 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 0 286.22279999999984 AuxInfo=1/0/N:16,20,23,21,22,15,19,17,18,8,9,10,5,14,11,13,7,6,12,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNNC3C3C3CCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5s6;s5;s2s8;s5;s4s10;s1s2;s3;s12s13;s10;s3;s11;s13;s14;s15;s17s20;s18;s19s22;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344023 0.000000 4.116428 2.383024 0.000000 6.113941 3.776420 3.138286 0.000000 4.923134 2.821230 3.785081 2.296041 0.000000 3.627600 1.389677 1.382926 2.588545 2.503637 0.000000 4.747261 2.409950 2.504263 1.416627 1.424537 1.442488 0.000000 4.046269 2.515562 4.333924 3.723977 1.500428 2.964620 2.550482 0.000000 2.749677 1.502916 3.750601 4.194435 2.465384 2.501980 2.805826 1.532804 0.000000 6.344564 4.220656 4.786051 2.297200 1.426901 3.676287 2.305617 2.659020 3.843566 0.000000 6.949012 4.650525 4.464868 1.394722 2.309141 3.696651 2.289983 3.785489 4.678612 1.443578 0.000000 1.255757 1.448870 2.866685 5.068193 4.236954 2.506865 3.774691 3.716307 2.504001 5.636674 6.035709 0.000000 3.684100 2.808277 1.431859 4.533409 4.911445 2.452152 3.787163 5.139310 4.306695 6.034947 5.828319 2.513596 0.000000 2.421617 2.458262 2.460597 5.325651 5.086538 2.849214 4.271754 4.887949 3.824354 6.385902 6.489537 1.469280 1.423918 0.000000 7.364252 5.419081 6.197695 3.640287 2.620045 5.045316 3.717459 3.383094 4.772795 1.427292 2.481586 6.804268 7.410776 7.668127 0.000000 5.565734 3.732720 1.485471 2.959003 4.425337 2.492854 3.002039 5.329410 4.939412 5.083618 4.346482 4.326375 2.501878 3.793040 6.498828 0.000000 8.359668 6.057124 5.663818 2.542394 3.659964 5.046325 3.675286 5.088314 6.066306 2.500621 1.413085 7.429831 7.037399 7.808091 2.901965 5.285280 0.000000 4.871678 4.224513 2.486844 5.430843 6.167885 3.742200 4.948502 6.507098 5.724301 7.173517 6.771459 3.805571 1.418070 2.454694 8.564758 2.894154 7.846035 0.000000 2.893203 3.761880 3.761538 6.709952 6.442376 4.263212 5.677797 6.107602 4.990419 7.753640 7.877192 2.488634 2.462904 1.416793 9.003621 4.953130 9.182846 2.834984 0.000000 8.680542 6.634376 7.083397 4.178204 3.817881 6.072474 4.661997 4.755962 6.105523 2.426843 2.803974 8.038841 8.370298 8.786673 1.399998 7.136515 2.483702 9.415385 10.142000 0.000000 9.111574 6.897563 6.854626 3.749637 4.214396 6.068390 4.640357 5.450960 6.644776 2.817379 2.402039 8.304181 8.205511 8.843537 2.468433 6.618535 1.406105 9.096766 10.217469 1.434343 0.000000 5.103101 5.075794 3.764788 6.780735 7.308868 4.888660 6.187327 7.447532 6.542035 8.397888 8.097185 4.283424 2.442969 2.814258 9.761712 4.295958 9.202748 1.408789 2.437236 10.675727 10.423857 0.000000 4.295743 4.902406 4.272203 7.341636 7.438011 5.109197 6.504250 7.288263 6.245365 8.663339 8.593653 3.781162 2.840699 2.446238 9.968794 5.159935 9.812216 2.461080 1.404739 11.014819 10.941545 1.417881 0.000000 4.109581 2.898409 4.680210 4.223785 2.151580 3.413572 3.121290 1.108527 2.191995 3.110972 4.238294 3.862944 5.320593 4.977322 3.673412 5.763961 5.479158 6.631995 6.081195 5.015357 5.768660 7.475724 7.250493 0.000000 4.712034 3.448953 5.334145 4.433239 2.165313 3.952257 3.405241 1.104303 2.156102 2.926804 4.236281 4.579615 6.162113 5.849755 3.237998 6.260248 5.406743 7.547538 7.031561 4.624601 5.532616 8.477261 8.263695 1.773892 0.000000 2.195778 2.094090 4.476080 5.248334 3.437539 3.365040 3.846681 2.204687 1.100068 4.778580 5.707739 2.473967 4.736229 3.932805 5.565684 5.790355 7.087369 6.127609 4.861714 6.941792 7.592624 6.741728 6.215327 2.490813 2.599349 0.000000 3.288372 2.111794 4.034568 4.335251 2.807501 2.861996 3.060491 2.179814 1.106650 4.056314 4.813361 3.068960 4.693711 4.311887 4.964483 5.044568 6.151460 6.088380 5.487055 6.238072 6.736466 6.953028 6.707656 3.100113 2.438557 1.790958 0.000000 6.600450 4.310521 3.069386 1.014764 3.281871 2.973795 2.186662 4.660797 4.959490 3.270164 2.130580 5.460894 4.443329 5.460401 4.551987 2.424638 2.869696 5.110925 6.793787 4.910616 4.230735 6.505754 7.244662 5.133946 5.411131 6.000615 5.057185 0.000000 7.268449 5.574387 6.728546 4.497822 2.970051 5.469035 4.286118 3.229176 4.684690 2.200654 3.481853 6.887180 7.839102 7.905093 1.094568 7.217588 3.996507 9.072738 9.185135 2.173947 3.463975 10.189376 10.251313 3.419429 2.798803 5.308512 4.911469 5.463765 0.000000 5.906194 4.382235 2.109962 4.019011 5.438297 3.322399 4.023853 6.243303 5.662507 6.146338 5.398756 4.702239 2.585598 3.922005 7.563124 1.099063 6.280118 2.545226 4.873514 8.193893 7.635430 3.850084 4.850271 6.695663 7.163415 6.431383 5.688189 3.415708 8.269206 0.000000 6.237995 4.361921 2.160784 2.942769 4.678072 3.062261 3.309678 5.704664 5.553932 5.131055 4.232138 4.984064 3.050991 4.386590 6.494196 1.104934 4.998842 3.197264 5.479311 6.994224 6.353857 4.575767 5.562563 5.994810 6.670254 6.410000 5.796043 2.242736 7.287944 1.790466 0.000000 5.916509 3.903400 2.124134 2.520995 4.131498 2.635581 2.758179 5.171057 4.857385 4.650691 3.841981 4.736371 3.347401 4.477853 6.033868 1.100185 4.723870 3.904483 5.725866 6.605436 6.050812 5.281932 6.063539 5.779089 5.974344 5.815377 4.761610 1.979123 6.795250 1.756811 1.823734 0.000000 8.966996 6.633865 5.852953 2.892026 4.507760 5.477922 4.228425 5.985079 6.827805 3.501138 2.200470 7.947659 7.218168 8.149464 3.996238 5.205045 1.094371 7.858058 9.498898 3.476764 2.181127 9.239803 9.990601 6.382479 6.384833 7.876747 6.880932 2.827654 5.090741 6.109294 4.800134 4.640013 0.000000 5.842553 4.880811 2.755854 5.304471 6.431935 4.116566 5.110478 6.995331 6.360137 7.268004 6.655207 4.706070 2.197849 3.456986 8.668234 2.580592 7.582880 1.092327 3.926378 9.378614 8.897986 2.157922 3.438407 7.157757 8.037648 6.894340 6.671705 4.796207 9.289476 2.078464 2.651157 3.620359 7.447890 0.000000 2.557235 4.091141 4.617860 7.410110 6.831841 4.878103 6.256564 6.260739 5.077328 8.198807 8.491111 2.664398 3.439669 2.158492 9.365022 5.904806 9.841355 3.928738 1.094262 10.580754 10.788768 3.443574 2.188839 6.176351 7.092265 4.711485 5.593923 7.604210 9.422903 5.880103 6.463443 6.601297 10.246526 5.020330 0.000000 9.521715 7.571287 8.147947 5.271850 4.757322 7.098689 5.706678 5.515899 6.921464 3.426202 3.897509 8.959539 9.414121 9.772164 2.165065 8.229810 3.457649 10.477625 11.110710 1.094091 2.184359 11.720017 12.019423 5.705808 5.227889 7.680677 7.047795 5.997904 2.506598 9.287470 8.078423 7.692357 4.358337 10.456568 11.500258 0.000000 10.198317 7.970427 7.801740 4.679792 5.307998 7.093702 5.677025 6.539063 7.737298 3.911969 3.400391 9.371545 9.159721 9.861930 3.445472 7.441069 2.162895 9.977756 11.231231 2.184505 1.094927 11.320372 11.903644 6.832161 6.585034 8.685703 7.805167 5.018902 4.349840 8.421378 7.101207 6.855248 2.503044 9.700549 11.832250 2.491588 0.000000 6.178893 6.139469 4.646149 7.551968 8.266659 5.855142 7.092007 8.482934 7.616831 9.288088 8.880315 5.377809 3.430346 3.908634 10.659868 4.928886 9.902905 2.163342 3.429042 11.506289 11.163503 1.094485 2.180438 8.495288 9.524979 7.834452 8.013080 7.169190 11.137684 4.346156 5.081107 5.934715 9.843670 2.465202 4.353739 12.559655 12.011274 0.000000 4.969970 5.881889 5.365634 8.429046 8.467083 6.177638 7.576234 8.232863 7.158919 9.709780 9.671083 4.660129 3.934104 3.439694 10.993859 6.224135 10.890148 3.448626 2.173100 12.059263 12.009209 2.183126 1.093439 8.142548 9.184460 7.018013 7.628563 8.329519 11.237594 5.853727 6.598583 7.133112 11.066814 4.333029 2.534446 13.051527 12.972146 2.513242 0.000000 C19H16N3O(1+) 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 0 286.22279999999984 AuxInfo=1/0/N:16,20,23,21,22,15,19,17,18,8,9,10,5,14,11,13,7,6,12,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNNC3C3C3CCC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4s5s6;s5;s2s8;s5;s4s10;s1s2;s3;s12s13;s10;s3;s11;s13;s14;s15;s17s20;s18;s19s22;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6533845 0.1519003 0.1264560 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= 14535 NPrTT= 75222 LenC2= 12603 LenP2D= 40465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.13D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 251 251 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -971.226540152842 -971.202686602356 0.023853550487 -971.442690895057 -0.240004292701 -968.654841048861 2.787849846196 -970.807683523350 -2.152842474489 -971.489565346640 -0.681881823290 -971.493580623594 -0.004015276954 -971.642396988802 -0.148816365207 -971.651140016679 -0.008743027877 -971.652684968636 -0.001544951957 -971.652975296308 -0.000290327672 -971.652999764025 -0.000024467717 -971.653007166467 -0.000007402442 -971.653112111583 -0.000104945116 -971.653111486868 0.000000624715 -971.653112606498 -0.000001119630 -971.653112708530 -0.000000102032 -971.653112819515 -0.000000110985 -971.653112824318 -0.000000004803 -971.653112824553 -0.000000000234 -971.653112824562 -0.000000000010 -971.653112824593 -0.000000000030 -971.653112825 22 9.668931256029e+02 -5.852062255821e+03 2.106616369584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846083. IVT= 228660 IEndB= 228660 NGot= 2818572288 MDV= 2224821798 LenX= 2224821798 LenY= 2224752713 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629074. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 1.91D+03 3.16D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.17D+02 2.05D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.25D+00 1.02D-01. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.98D-04 1.26D-03. 90 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.47D-08 1.87D-05. 13 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 7.34D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.15D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 573 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.629 -7.215 238.471 0.908 -2.137 102.591 930.084 -28.695 568.741 13.615 -11.345 172.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3298.100S 2017-08-31T13:27:26.000+02:00 -18.87898 -14.22729 -14.20763 -14.18612 -10.17198 -10.14740 -10.10699 -10.09888 -10.09107 -10.07880 -10.06974 -10.06115 -10.05956 -10.04864 -10.04417 -10.04057 -10.04014 -10.04001 -10.03495 -10.03001 -10.02833 -10.02812 -10.01924 -1.10735 -1.07734 -1.04111 -1.01182 -0.92394 -0.89596 -0.88445 -0.85702 -0.84609 -0.82246 -0.81361 -0.80077 -0.78854 -0.75014 -0.74631 -0.72435 -0.69303 -0.68421 -0.67215 -0.65694 -0.64376 -0.62752 -0.61566 -0.60120 -0.59343 -0.57573 -0.56412 -0.56275 -0.55498 -0.54411 -0.53594 -0.53265 -0.52584 -0.52068 -0.51322 -0.51015 -0.50721 -0.50224 -0.49229 -0.47958 -0.47548 -0.47107 -0.46190 -0.45146 -0.44728 -0.44118 -0.43578 -0.42360 -0.42141 -0.39814 -0.37541 -0.36448 -0.35254 -0.35002 -0.33482 -0.31759 -0.24336 -0.21058 -0.16739 -0.15499 -0.13754 -0.12041 -0.09867 -0.08992 -0.08195 -0.05225 -0.03943 -0.02994 -0.02438 -0.02181 -0.01787 -0.01301 -0.00805 -0.00698 0.00204 0.01337 0.02153 0.02346 0.02871 0.03116 0.03509 0.04003 0.04477 0.05033 0.05251 0.05663 0.06659 0.07301 0.07667 0.08144 0.09017 0.09543 0.09828 0.10187 0.11037 0.11302 0.12463 0.13140 0.13638 0.14308 0.14707 0.14992 0.15441 0.15912 0.16274 0.16895 0.17565 0.17896 0.18958 0.19252 0.19754 0.19864 0.20729 0.21356 0.21968 0.22374 0.22946 0.23639 0.23727 0.24241 0.24649 0.25230 0.25706 0.26046 0.26118 0.26620 0.27424 0.27701 0.28268 0.28963 0.29149 0.29490 0.29867 0.30408 0.30654 0.32314 0.32678 0.33800 0.34671 0.35000 0.36467 0.37198 0.37560 0.38246 0.39214 0.40214 0.40871 0.41226 0.42453 0.44080 0.46515 0.46840 0.47718 0.47926 0.48806 0.49522 0.50370 0.50744 0.51744 0.52515 0.53998 0.56205 0.58190 0.58597 0.59328 0.60330 0.61389 0.64768 0.66961 0.68664 0.69952 0.70653 0.73363 0.75248 0.76630 0.78117 0.78724 0.79332 0.81111 0.81729 0.82574 0.83828 0.85485 0.85661 0.86661 0.87435 0.89483 0.90222 0.91153 0.93353 0.94757 0.95468 0.96494 0.98688 0.99577 1.00962 1.03558 1.03624 1.04759 1.06221 1.06953 1.08414 1.09360 1.10640 1.13101 1.13643 1.16841 1.18919 1.21228 1.26205 1.33426 1.34796 1.35973 1.41542 1.42178 1.58162 22.13708 22.21908 22.33994 22.37450 22.40005 22.42312 22.42609 22.44709 22.45296 22.47292 22.48633 22.53597 22.53941 22.54805 22.56447 22.57213 22.62854 22.64576 22.68370 31.33930 31.39151 31.40201 41.43060 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.201785 -0.258318 -0.201414 -0.503091 0.257925 0.326146 0.059756 -0.514310 -0.412363 0.157900 0.237869 0.167899 0.329722 0.117825 -0.381156 -0.674875 -0.353504 -0.343032 -0.292064 -0.233151 -0.183374 -0.209019 -0.232738 0.267774 0.260378 0.300137 0.272426 0.341825 0.255352 0.283650 0.264047 0.256309 0.255929 0.256874 0.291301 0.253305 0.252909 0.260255 0.266681 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.201785 -0.258318 -0.201414 -0.161266 0.257925 0.326146 0.059756 0.013843 0.160200 0.157900 0.237869 0.167899 0.329722 0.117825 -0.125804 0.129131 -0.097575 -0.086158 -0.000763 0.020153 0.069535 0.051237 0.033943 1.00000 -3.10256935e-01 -2.03452570e+00 2.07919531e-01 4.68629054e+02 -7.21495517e+00 2.38470873e+02 9.08311684e-01 -2.13663920e+00 1.02591137e+02 -3.9712 -0.0006 0.0003 0.0004 2.6381 4.8221 34.8480 47.1536 74.3104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8250 47.1246 74.2928 99.4400 141.0652 144.2909 156.9686 203.4408 234.3569 246.5058 264.3290 267.8885 288.9159 329.3197 344.5308 351.6688 390.1399 396.5908 427.1490 438.9750 468.6784 488.8585 497.9613 516.8295 522.8593 539.8623 552.8018 581.5436 594.4212 616.6058 646.2306 664.8064 682.0714 700.9686 719.7652 743.5244 759.4664 761.9052 771.2595 783.2742 804.2908 840.0306 864.3462 879.4716 886.0932 925.9208 957.4254 960.8698 982.1269 999.6771 1002.8144 1007.3343 1014.9801 1040.2338 1050.0513 1058.9902 1084.3686 1104.7775 1118.1320 1132.9558 1137.7402 1171.2090 1183.2092 1191.3764 1208.9312 1217.3766 1237.3468 1251.6843 1262.9246 1275.3075 1292.5310 1307.7534 1329.3894 1346.5019 1370.0800 1401.6403 1408.0330 1417.4205 1427.9046 1430.4719 1450.4857 1453.3879 1461.3106 1476.8510 1480.9855 1498.8970 1503.4600 1508.0124 1519.1986 1545.5618 1580.2016 1589.0528 1611.9758 1630.2500 1643.2421 2984.3082 3000.3828 3009.2862 3060.9383 3109.6189 3113.6435 3128.9641 3147.1021 3152.8446 3157.0833 3165.3460 3167.2016 3179.1717 3180.8711 3188.8190 3644.3604 4.9387 4.4465 4.6166 4.4701 4.5473 4.0190 3.5922 2.9110 2.7653 2.4349 3.4412 3.8726 4.2194 4.1110 5.3251 3.8370 3.6061 2.7484 3.0195 3.1111 4.6139 2.5723 2.0477 3.9309 3.7208 4.8533 3.4112 4.4561 6.0817 4.9638 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