Gaussian 09 GINC-KIMIK2123 CBGUSER 000114086 EM64L-G09RevD.01 22-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 302.2188999999998 0 1 AuxInfo=1/0/N:16,21,23,20,13,22,11,19,10,12,24,14,18,7,5,6,15,9,17,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39OOON2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s8;s5;s6;s9s10;s7;s3s7;s1;s11s13;s4s15;s17;s15;s18;s19s20;s18;s22;s4s23;s10;s11;s12;s13;s14;s14;s16;s19;s20;s21;s22;s2;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22173.inp" -scrdir="/scratch/" chk=000114086.chk nprocshared=8 mem=28GB #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 000114086 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 16 16 14 12 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 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 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 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 9 15 8 36 14 39 17 24 6 7 10 8 11 13 14 9 12 12 25 16 26 27 16 28 29 30 17 19 31 18 20 22 21 32 21 33 34 23 35 24 37 38 1.3625 1.3841 1.3672 0.97 1.4203 0.9723 1.3465 1.3528 1.4151 1.4044 1.4044 1.4045 1.4044 1.3953 1.4975 1.395 1.3917 1.3952 1.0855 1.3951 1.0863 1.0868 1.3917 1.087 1.0932 1.0964 1.3836 1.3889 1.0862 1.4107 1.4053 1.4013 1.3894 1.0861 1.392 1.0878 1.0857 1.3875 1.0876 1.3801 1.0836 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 14 17 6 6 7 5 5 8 5 5 13 2 2 6 1 1 8 5 5 12 6 6 16 9 9 10 7 7 16 3 3 3 7 7 29 1 1 17 11 11 13 4 4 15 17 17 20 15 15 21 18 18 21 19 19 20 18 18 23 22 22 24 4 4 23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 36 39 24 7 10 10 8 11 11 13 14 14 6 9 9 8 12 12 12 25 25 16 26 26 10 27 27 16 28 28 7 29 30 29 30 30 17 19 19 13 31 31 15 18 18 20 22 22 21 32 32 21 33 33 20 34 34 23 35 35 24 37 37 23 38 38 117.6447 110.1503 108.123 118.2128 119.2711 119.2725 121.4564 119.2697 119.2829 121.4474 120.6768 122.018 117.3052 120.7988 118.5083 120.6928 120.6631 119.3025 120.0343 120.6839 122.6522 116.6547 120.6796 122.4699 116.8427 120.0468 121.0637 118.8836 120.0441 120.9257 119.0298 109.1638 110.11 107.5148 114.2054 110.4275 105.1731 119.4749 117.6559 122.8692 120.0456 119.9688 119.985 120.7108 121.8498 117.4395 120.3302 118.0881 121.5817 119.3893 121.5505 119.0559 120.3971 120.6181 118.9847 119.5747 120.2405 120.1845 120.1956 120.7219 119.0825 117.5382 121.1721 121.2897 124.1156 115.0573 120.8271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 36 36 39 39 39 24 24 17 17 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 14 14 5 5 5 13 13 13 2 2 6 6 1 1 8 8 5 5 25 25 6 6 26 26 7 7 28 28 1 1 19 19 1 1 17 17 4 4 15 15 17 17 22 22 17 17 20 20 15 15 32 32 18 18 33 33 18 18 35 35 22 22 37 37 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 9 9 15 15 8 8 14 14 14 17 17 24 24 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 8 12 17 19 6 9 7 29 30 15 18 23 38 8 11 8 11 13 14 13 14 12 25 12 25 2 9 2 9 16 26 16 26 16 28 16 28 3 29 30 3 29 30 1 12 1 12 10 27 10 27 9 27 9 27 13 31 13 31 11 31 11 31 4 18 4 18 21 32 21 32 20 22 20 22 21 33 21 33 23 35 23 35 20 34 20 34 19 34 19 34 24 37 24 37 4 38 4 38 119.9875 -60.0821 120.0025 -60.0073 30.9367 -149.0125 56.0841 -70.0368 175.8947 179.9838 -0.0071 -0.0038 179.9872 179.9991 -0.008 -0.0135 179.9794 -0.0152 179.9642 179.9977 -0.023 0.0141 -178.8413 -179.9988 1.1458 -179.9563 -0.0082 0.051 179.9991 0.0257 -178.9241 -179.9815 1.0686 0.0209 179.7685 -179.9594 -0.2118 -89.9851 33.7468 152.0181 89.9949 -146.2732 -28.0019 -0.0913 179.9788 179.9594 0.0295 -179.9597 -0.855 -0.0289 179.0758 0.0071 -179.117 178.9288 -0.1954 -0.0203 -179.73 178.9867 -0.7229 -0.0031 179.7065 -179.7554 -0.0459 0.0072 179.9986 -179.9824 0.009 179.9773 -0.7845 -0.0329 179.2053 -179.9954 0.014 0.0134 -179.9772 -0.0118 -179.962 179.9785 0.0283 -0.0102 179.998 179.9993 0.0076 0.0338 179.8352 -179.2235 0.5779 -0.0122 -179.8137 179.9388 0.1373 0.0002 -179.987 179.9921 0.0049 0.0073 -179.9833 179.9945 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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= 15225 NPrTT= 79155 LenC2= 12784 LenP2D= 40698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.16D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00402 0.00626 0.01095 0.01597 0.01739 0.02006 0.02017 0.02026 0.02042 0.02049 0.02056 0.02096 0.02101 0.02113 0.02138 0.02151 0.02162 0.02173 0.02180 0.02185 0.02192 0.02208 0.02218 0.02240 0.02247 0.02255 0.02286 0.02300 0.02314 0.02354 0.02432 0.02529 0.03304 0.06278 0.07263 0.12033 0.13997 0.14479 0.15734 0.15935 0.16000 0.16001 0.16004 0.16004 0.16018 0.16022 0.16079 0.16157 0.16286 0.16580 0.21042 0.22081 0.22132 0.22158 0.22364 0.22498 0.23222 0.23580 0.23783 0.24535 0.24672 0.24929 0.25010 0.25177 0.25408 0.26840 0.30797 0.31006 0.32897 0.34110 0.34571 0.35079 0.35100 0.35174 0.35217 0.35268 0.35287 0.35335 0.35363 0.35394 0.35474 0.35603 0.39232 0.39561 0.40827 0.41974 0.42432 0.42771 0.43501 0.43843 0.44673 0.44870 0.45309 0.45634 0.45927 0.46187 0.46274 0.47000 0.47141 0.47681 0.48344 0.49323 0.50283 0.52257 0.52683 0.53013 0.53787 0.54059 0.57887 0.59113 RFO step: Lambda=-2.28255793D-08. 1 2 0.00056348 0.00000031 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.66607 2.65667 2.64487 1.86856 2.79958 1.87435 2.61863 2.54485 2.74235 2.73321 2.71240 2.72546 2.71112 2.64481 2.86963 2.65530 2.68751 2.63557 2.06815 2.63714 2.07493 2.06723 2.69685 2.07085 2.09738 2.08088 2.72652 2.64316 2.06903 2.74286 2.70497 2.70976 2.69530 2.06742 2.63742 2.07120 2.06998 2.63685 2.07183 2.70681 2.06844 2.07290 2.11276 1.94798 1.90031 2.05362 2.07705 2.07240 2.13366 2.08017 2.08059 2.12243 2.08966 2.09850 2.09455 2.14580 2.03983 2.09752 2.13697 2.03965 2.09933 2.10789 2.09790 2.07691 2.10619 2.11146 2.06534 2.10827 2.05068 2.12412 2.11487 2.08355 2.08475 1.96877 1.91903 1.81531 1.94000 1.92801 1.88736 2.01664 2.15597 2.10980 2.09743 2.09605 2.08969 2.08263 2.14258 2.05798 2.09885 2.04392 2.14042 2.09721 2.09408 2.09189 2.09028 2.08358 2.10932 2.11225 2.07291 2.09803 2.09095 2.07964 2.11259 2.07217 2.12025 2.09077 2.16314 2.02405 2.09599 1.12620 -2.14416 -2.95565 0.22809 -0.27189 2.87771 0.84782 -1.32837 2.93740 3.14060 -0.00105 0.00072 -3.14050 -3.10317 0.03768 0.02517 -3.11717 -0.02467 3.08386 3.13066 -0.04399 0.00507 3.11290 3.13296 -0.04239 3.10544 -0.04442 -0.03539 3.09794 -0.02513 3.09483 3.11570 -0.04753 -0.00145 3.13557 -3.11005 0.02697 -1.32297 0.84172 2.93694 1.78547 -2.33303 -0.23781 -0.10752 -3.11606 3.04185 0.03331 -3.01822 0.10747 -0.00246 3.12323 -0.01687 3.14131 -3.12510 0.03307 -0.00104 3.13630 -3.12156 0.01579 0.01472 -3.12264 -3.12230 0.02353 0.03821 -3.10333 3.13886 -0.00267 3.10073 -0.04265 0.00344 -3.13993 3.14159 0.00074 -0.00007 -3.14091 0.00202 -3.14087 -3.14036 -0.00007 -0.00007 -3.14141 -3.14090 0.00095 -0.00142 3.14137 -3.14124 0.00155 -0.00131 3.13907 -3.14158 -0.00120 -0.00024 3.14156 3.14110 -0.00029 -0.00009 3.14112 3.14130 -0.00068 0.00005 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00015 0.00003 0.00000 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00005 -0.00003 -0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00003 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0.00005 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00005 0.00004 0.00000 0.00006 0.00003 -0.00007 -0.00003 -0.00006 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00006 0.00004 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00023 0.00023 -0.00029 -0.00033 0.00038 0.00037 -0.00082 -0.00078 -0.00079 -0.00001 -0.00004 0.00007 -0.00019 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00005 0.00003 -0.00001 0.00005 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 0.00003 -0.00002 0.00005 0.00004 -0.00003 -0.00004 0.00012 0.00006 0.00006 0.00020 0.00014 0.00014 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00004 -0.00001 0.00006 -0.00007 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00008 -0.00006 -0.00003 -0.00001 0.00005 0.00005 0.00000 0.00000 0.00006 0.00003 0.00003 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00004 0.00004 -0.00007 0.00001 0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00007 0.00009 -0.00002 0.00001 -0.00009 0.00018 -0.00011 0.00016 0.00019 0.00012 0.00002 -0.00001 0.00010 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00002 -0.00005 -0.00003 -0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00006 -0.00006 -0.00001 -0.00010 0.00005 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00008 0.00006 0.00000 0.00000 0.00003 -0.00014 0.00011 0.00003 0.00000 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00057 0.00046 -0.00081 -0.00089 0.00059 0.00055 -0.00109 -0.00102 -0.00105 -0.00005 -0.00007 0.00007 -0.00018 -0.00019 -0.00021 -0.00018 -0.00021 0.00001 0.00009 0.00001 0.00009 0.00003 0.00003 0.00004 0.00004 0.00015 0.00019 0.00017 0.00022 0.00023 0.00036 0.00021 0.00033 0.00017 0.00013 0.00009 0.00006 0.00026 0.00015 0.00019 0.00034 0.00023 0.00027 -0.00012 -0.00001 -0.00016 -0.00005 0.00001 -0.00004 -0.00010 -0.00016 0.00011 0.00017 0.00011 0.00017 -0.00005 0.00003 -0.00018 -0.00010 -0.00015 -0.00023 -0.00012 -0.00020 -0.00018 -0.00017 -0.00010 -0.00009 0.00012 0.00010 0.00003 0.00001 0.00009 0.00006 0.00008 0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00000 -0.00008 -0.00003 0.00003 0.00003 0.00005 0.00005 -0.00004 -0.00004 -0.00003 -0.00004 0.00005 0.00006 0.00000 0.00001 -0.00006 0.00020 -0.00007 0.00019 2.66626 2.65679 2.64489 1.86856 2.79967 1.87436 2.61865 2.54483 2.74235 2.73325 2.71236 2.72544 2.71114 2.64476 2.86960 2.65528 2.68747 2.63560 2.06815 2.63710 2.07493 2.06721 2.69689 2.07085 2.09737 2.08089 2.72649 2.64315 2.06903 2.74286 2.70497 2.70976 2.69532 2.06739 2.63740 2.07120 2.06998 2.63683 2.07183 2.70682 2.06843 2.07290 2.11272 1.94799 1.90034 2.05360 2.07705 2.07244 2.13361 2.08014 2.08057 2.12247 2.08967 2.09846 2.09458 2.14587 2.03977 2.09752 2.13687 2.03970 2.09937 2.10787 2.09791 2.07692 2.10621 2.11146 2.06532 2.10825 2.05073 2.12409 2.11487 2.08358 2.08473 1.96877 1.91895 1.81536 1.94000 1.92801 1.88740 2.01650 2.15608 2.10984 2.09743 2.09609 2.08966 2.08265 2.14257 2.05797 2.09885 2.04393 2.14040 2.09718 2.09415 2.09186 2.09028 2.08359 2.10931 2.11226 2.07291 2.09802 2.09094 2.07963 2.11261 2.07216 2.12027 2.09076 2.16317 2.02405 2.09597 1.12677 -2.14370 -2.95646 0.22720 -0.27130 2.87826 0.84673 -1.32939 2.93635 3.14055 -0.00112 0.00079 -3.14068 -3.10335 0.03747 0.02499 -3.11737 -0.02466 3.08395 3.13067 -0.04391 0.00510 3.11294 3.13300 -0.04235 3.10559 -0.04423 -0.03521 3.09815 -0.02489 3.09518 3.11591 -0.04720 -0.00128 3.13571 -3.10996 0.02703 -1.32270 0.84187 2.93713 1.78581 -2.33280 -0.23754 -0.10764 -3.11607 3.04169 0.03326 -3.01821 0.10743 -0.00257 3.12307 -0.01676 3.14147 -3.12499 0.03324 -0.00110 3.13633 -3.12173 0.01569 0.01457 -3.12287 -3.12241 0.02333 0.03802 -3.10349 3.13876 -0.00276 3.10084 -0.04255 0.00348 -3.13992 -3.14151 0.00080 0.00001 -3.14087 0.00201 -3.14089 -3.14034 -0.00006 -0.00012 -3.14141 -3.14098 0.00091 -0.00139 3.14140 -3.14119 0.00161 -0.00135 3.13902 3.14157 -0.00124 -0.00019 -3.14156 3.14110 -0.00028 -0.00015 3.14132 3.14123 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.001916 0.000563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.439702e-08 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 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 9 15 8 36 14 39 17 24 6 7 10 8 11 13 14 9 12 12 25 16 26 27 16 28 29 30 17 19 31 18 20 22 21 32 21 33 34 23 35 24 37 38 1.4108 1.4058 1.3996 0.9888 1.4815 0.9919 1.3857 1.3467 1.4512 1.4464 1.4353 1.4423 1.4347 1.3996 1.5185 1.4051 1.4222 1.3947 1.0944 1.3955 1.098 1.0939 1.4271 1.0958 1.1099 1.1012 1.4428 1.3987 1.0949 1.4515 1.4314 1.4339 1.4263 1.094 1.3957 1.096 1.0954 1.3954 1.0964 1.4324 1.0946 1.0969 -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 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 9 8 14 17 6 6 7 5 5 8 5 5 13 2 2 6 1 1 8 5 5 12 6 6 16 9 9 10 7 7 16 3 3 3 7 7 29 1 1 17 11 11 13 4 4 15 17 17 20 15 15 21 18 18 21 19 19 20 18 18 23 22 22 24 4 4 23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 36 39 24 7 10 10 8 11 11 13 14 14 6 9 9 8 12 12 12 25 25 16 26 26 10 27 27 16 28 28 7 29 30 29 30 30 17 19 19 13 31 31 15 18 18 20 22 22 21 32 32 21 33 33 20 34 34 23 35 35 24 37 37 23 38 38 121.0521 111.6112 108.8795 117.6635 119.0062 118.7397 122.2495 119.1848 119.2089 121.6063 119.7289 120.235 120.009 122.9456 116.8736 120.1793 122.4393 116.8635 120.2827 120.7731 120.2009 118.9983 120.6759 120.9779 118.335 120.7951 117.4952 121.7032 121.1733 119.3786 119.4476 112.8024 109.9521 104.0094 111.154 110.4667 108.138 115.5448 123.5279 120.8827 120.1741 120.095 119.7305 119.3259 122.7606 117.9135 120.2552 117.1078 122.637 120.1613 119.982 119.8566 119.7641 119.3804 120.8554 121.0228 118.7691 120.208 119.8026 119.1547 121.0426 118.7265 121.4812 119.7923 123.9389 115.9696 120.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 36 36 39 39 39 24 24 17 17 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 14 14 5 5 5 13 13 13 2 2 6 6 1 1 8 8 5 5 25 25 6 6 26 26 7 7 28 28 1 1 19 19 1 1 17 17 4 4 15 15 17 17 22 22 17 17 20 20 15 15 32 32 18 18 33 33 18 18 35 35 22 22 37 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 9 9 15 15 8 8 14 14 14 17 17 24 24 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 8 12 17 19 6 9 7 29 30 15 18 23 38 8 11 8 11 13 14 13 14 12 25 12 25 2 9 2 9 16 26 16 26 16 28 16 28 3 29 30 3 29 30 1 12 1 12 10 27 10 27 9 27 9 27 13 31 13 31 11 31 11 31 4 18 4 18 21 32 21 32 20 22 20 22 21 33 21 33 23 35 23 35 20 34 20 34 19 34 19 34 24 37 24 37 4 38 4 64.5267 -122.8515 -169.3461 13.0687 -15.5782 164.8809 48.5764 -76.1101 168.3008 179.9432 -0.0604 0.0415 -179.9373 -177.7984 2.1589 1.4423 -178.6004 -1.4135 176.6922 179.3737 -2.5206 0.2904 178.3563 179.5052 -2.4289 177.9288 -2.5449 -2.0275 177.4988 -1.4396 177.3205 178.5167 -2.7232 -0.083 179.6551 -178.193 1.5452 -75.8003 48.227 168.274 102.3 -133.6727 -13.6257 -6.1606 -178.5371 174.2851 1.9086 -172.9312 6.1577 -0.1412 178.9478 -0.9663 179.9835 -179.0552 1.8947 -0.0598 179.697 -178.852 0.9047 0.8436 -178.914 -178.8943 1.348 2.1891 -177.8075 179.8437 -0.1529 177.6586 -2.4435 0.1972 -179.9048 -180.0003 0.0425 -0.0038 -179.961 0.116 -179.9587 -179.9293 -0.004 -0.0042 -179.9896 -179.9603 0.0543 -0.0816 179.987 -179.9797 0.0889 -0.0751 179.8553 180.0006 -0.0689 -0.0136 -180.0018 179.9715 -0.0167 -0.0052 179.9728 179.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13211 0.85958 0.93151 0.88864 0.99390 1.33743 1.17152 0.13414 0.44279 0.36024 1.13223 0.85950 0.94682 0.88323 1.24859 1.00271 1.23360 0.41768 0.20595 0.45778 1.13229 0.85951 0.94618 0.88866 1.17144 1.23126 1.06190 0.39033 0.46003 0.26938 1.15971 0.83030 0.88786 0.73761 1.04095 0.87242 1.02680 0.16658 0.08304 0.16731 1.17424 0.81368 0.75489 0.42460 0.93583 0.90856 0.81568 -0.06170 -0.19350 0.12240 1.17420 0.81375 0.75175 0.39357 0.92038 0.91883 0.83552 -0.07895 -0.18792 0.12369 1.17432 0.81378 0.75744 0.37625 0.92445 0.90020 0.79251 -0.13838 -0.02966 0.16803 1.17428 0.81377 0.76587 0.31146 0.96448 0.79199 0.83539 0.13126 0.09865 0.18376 1.17428 0.81390 0.76729 0.29426 0.79526 0.94472 0.85759 -0.02938 0.00416 0.18299 1.17428 0.81397 0.74476 0.56081 0.91718 0.92357 0.80903 0.06782 0.17935 0.25635 1.17430 0.81403 0.74721 0.53468 0.92158 0.91428 0.80927 0.08626 0.18038 0.25106 1.17432 0.81394 0.75107 0.53843 0.94733 0.90222 0.79494 0.13726 0.09467 0.21841 1.17435 0.81400 0.75431 0.53673 0.93984 0.90559 0.79094 0.16721 0.09355 0.22716 1.17427 0.81414 0.73748 0.68849 0.97349 0.83586 0.83513 0.25621 0.10707 0.09605 1.17436 0.81377 0.77559 0.28672 0.84813 0.89563 0.82945 0.00991 0.06231 0.02556 1.17437 0.81408 0.75446 0.52033 0.93199 0.91580 0.78106 0.09592 0.08237 0.20549 1.17420 0.81368 0.76585 0.33711 0.92722 0.85512 0.88045 0.09657 0.15016 0.16913 1.17426 0.81379 0.76148 0.36021 0.90117 0.85657 0.90167 -0.12304 0.04515 -0.14309 1.17430 0.81399 0.75370 0.52419 0.91688 0.84666 0.88969 0.14929 0.18825 0.08635 1.17432 0.81400 0.75029 0.55880 0.90573 0.84126 0.89170 0.19403 0.17052 0.15008 1.17436 0.81407 0.75462 0.52481 0.88935 0.84246 0.89924 0.00987 0.18120 0.14191 1.17436 0.81397 0.75774 0.53137 0.89936 0.82642 0.90085 0.14198 0.13105 0.15675 1.17433 0.81410 0.75632 0.49112 0.90996 0.84843 0.89039 0.13764 0.16863 -0.00971 1.17438 0.81411 0.77011 0.48245 0.85726 0.82757 0.92264 0.16188 0.19581 0.18580 0.52170 0.23435 0.52263 0.26754 0.51527 0.22062 0.51929 0.23317 0.52449 0.27188 0.52002 0.24965 0.52052 0.24348 0.51567 0.22514 0.51883 0.24127 0.51980 0.24239 0.51922 0.23075 0.49297 0.14938 0.51784 0.24159 0.52155 0.22533 0.49665 0.15651 -2.0110 -1.2594 4.0168 4.6653 -120.0585 -130.7589 -140.2845 -22.1334 -5.1441 -4.9445 10.3088 -0.3917 -9.9172 -22.1334 -5.1441 -4.9445 -166.3450 -55.1554 9.5301 -28.6319 -44.7523 35.7334 -16.1778 5.3494 -6.1566 27.3585 -9481.2126 -1806.8261 -896.5594 -791.8206 12.4613 -286.5152 -30.1896 -31.6125 -45.7113 -2119.8243 -1769.7668 -425.1202 -16.9067 -17.4564 42.9803 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 0 302.2188999999998 AuxInfo=1/0/N:16,21,23,20,13,22,11,19,10,12,24,14,18,7,5,6,15,9,17,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39OOON2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s8;s5;s6;s9s10;s7;s3s7;s1;s11s13;s4s15;s17;s15;s18;s19s20;s18;s22;s4s23;s10;s11;s12;s13;s14;s14;s16;s19;s20;s21;s22;s2;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798220 0.000000 6.852558 6.843696 0.000000 2.728807 4.625994 9.354245 0.000000 4.261332 3.799104 3.247677 6.945672 0.000000 3.776340 2.496911 4.536505 6.328859 1.451189 0.000000 5.706436 4.991721 2.498893 8.380901 1.446355 2.496689 0.000000 2.468102 1.399605 5.563644 4.924181 2.495441 1.442252 3.811086 0.000000 1.410825 2.389808 5.608829 4.122193 2.857267 2.468194 4.303296 1.405124 0.000000 3.702094 4.242221 3.367622 6.349356 1.435342 2.483798 2.523430 2.844805 2.449217 0.000000 4.978294 2.955976 5.108142 7.350830 2.489216 1.434665 2.853066 2.511403 3.787707 3.791687 0.000000 2.413767 3.704326 4.648350 5.008534 2.460447 2.847666 3.793977 2.452002 1.422169 1.394684 4.281919 0.000000 6.514384 5.192339 3.440659 9.122989 2.461385 2.844760 1.399573 4.286642 5.128425 3.787855 2.446658 4.921650 0.000000 6.601053 6.346524 1.481472 9.261293 2.570961 3.892579 1.518541 5.064891 5.249891 2.979053 4.370905 4.373374 2.527975 0.000000 1.405847 3.025851 8.039376 2.441389 5.207428 4.533856 6.635102 3.158903 2.452139 4.769980 5.559374 3.526843 7.325197 7.615378 0.000000 6.214974 4.350369 4.671876 8.673837 2.855744 2.459387 2.462361 3.784351 4.927519 4.290557 1.395514 5.124383 1.427112 3.850564 6.867650 0.000000 2.409865 4.049203 9.259958 1.385719 6.550033 5.845292 7.988573 4.422425 3.720498 6.051279 6.814043 4.735737 8.670798 8.948589 1.442812 8.159120 0.000000 3.734985 4.926962 10.513683 2.490727 7.662702 6.876831 9.075797 5.480831 4.925410 7.232763 7.719367 5.955041 9.679454 10.080933 2.479753 9.075768 1.451460 0.000000 2.470824 3.139110 8.253529 3.723355 5.216503 4.492102 6.551627 3.303312 2.918982 4.952757 5.364189 3.919577 7.134415 7.585535 1.398699 6.622884 2.471787 2.841413 0.000000 4.252262 4.984960 10.662668 3.782801 7.650423 6.830789 8.994042 5.551053 5.164394 7.339914 7.558734 6.185616 9.512815 10.038263 2.848376 8.868742 2.499864 1.431411 2.456426 0.000000 3.760972 4.207402 9.628702 4.241224 6.554274 5.767258 7.836861 4.619744 4.342222 6.334319 6.475080 5.318880 8.329640 8.887960 2.448538 7.724185 2.855896 2.445468 1.426291 1.395662 0.000000 4.871128 6.120934 11.719997 2.856877 8.963347 8.171859 10.390522 6.747799 6.164739 8.486393 8.999423 7.164459 11.000763 11.378314 3.773535 10.373779 2.461647 1.433946 4.274478 2.513781 3.774659 0.000000 5.013051 6.499403 11.780017 2.453400 9.241510 8.509322 10.681517 7.069552 6.395923 8.685453 9.398872 7.329664 11.347961 11.612476 4.232727 10.770837 2.790023 2.447888 5.084175 3.774233 4.892626 1.395361 0.000000 4.075333 5.803431 10.632472 1.346679 8.283625 7.638646 9.714911 6.225571 5.467721 7.676300 8.607241 6.328891 10.438166 10.588174 3.659385 9.946433 2.338068 2.796522 4.809691 4.226568 5.030030 2.433107 1.432382 0.000000 4.561593 5.335652 2.877416 7.110819 2.199627 3.481638 2.771944 3.938889 3.433277 1.094420 4.682902 2.150074 4.161546 2.622959 5.637761 4.949600 6.873333 8.054918 5.820723 8.169563 7.169394 9.281893 9.443716 8.408308 0.000000 5.149588 2.656671 6.177082 7.261884 3.493723 2.210311 3.950353 2.771038 4.167104 4.688739 1.098003 4.946707 3.431926 5.468110 5.529413 2.146530 6.675945 7.459399 5.285280 7.259316 6.247147 8.691519 9.136144 8.444724 5.651115 0.000000 2.583587 4.546872 5.165760 4.816983 3.463232 3.940893 4.697470 3.422821 2.157721 2.178392 5.375262 1.093934 5.911937 5.031286 3.649347 6.199996 4.669030 5.891116 4.186675 6.232380 5.504573 7.004831 7.085598 6.065239 2.500459 6.017662 0.000000 7.592023 6.262996 3.581464 10.206749 3.454558 3.940438 2.159745 5.382217 6.199722 4.678236 3.432577 5.900556 1.095846 2.720747 8.412790 2.185231 9.763795 10.767270 8.193363 10.572604 9.365495 12.093874 12.442252 11.521855 4.871994 4.323255 6.844330 0.000000 6.468009 6.561194 2.132785 9.129358 2.813930 4.216137 2.180428 5.217153 5.173979 2.795626 4.904140 4.127452 3.336500 1.109888 7.417771 4.561854 8.759022 9.844078 7.324639 9.753462 8.589179 11.152725 11.432881 10.454150 2.179531 5.984951 4.628268 3.606479 0.000000 7.629481 7.153580 2.048689 10.307275 3.475211 4.658891 2.165152 5.941436 6.254532 4.047257 4.860863 5.440451 2.623237 1.101154 8.594835 4.046709 9.952551 11.046441 8.476010 10.932017 9.733710 12.367065 12.641808 11.639040 3.689570 5.929402 6.112939 2.358041 1.790342 0.000000 7.134895 5.008351 5.517366 9.492603 3.950464 3.452689 3.446032 4.671393 5.903798 5.385281 2.162995 6.193937 2.187510 4.714907 7.699462 1.094885 8.951248 9.793639 7.391242 9.528889 8.393499 11.072387 11.502900 10.729527 6.027632 2.465789 7.275899 2.508940 5.475357 4.716614 0.000000 2.731523 2.942445 7.500514 4.603206 4.413506 3.757657 5.669409 2.814150 2.615512 4.270666 4.613086 3.467226 6.230627 6.707695 2.163942 5.780576 3.463031 3.935374 1.094030 3.440600 2.187428 5.368507 6.151132 5.779758 5.134515 4.649889 3.913868 7.262545 6.434958 7.546349 6.565505 0.000000 5.348073 5.934126 11.700772 4.672914 8.657398 7.812561 9.970845 6.569592 6.240755 8.377537 8.459306 7.247632 10.440637 11.025714 3.944407 9.752358 3.488743 2.188520 3.454114 1.096032 2.172150 2.754075 4.140200 4.888185 9.193943 8.095789 7.279637 11.484795 10.719398 11.891779 10.356898 4.349989 0.000000 4.642232 4.731503 9.962559 5.336167 6.855251 6.081112 8.027695 5.114508 4.992352 6.745313 6.652042 5.885129 8.431712 9.081500 3.429635 7.810245 3.951083 3.443020 2.176703 2.164751 1.095389 4.672985 5.880344 6.106576 7.549056 6.402384 6.137544 9.416750 8.749346 9.845874 8.409257 2.498148 2.508930 0.000000 5.856109 6.924020 12.680081 3.953240 9.846643 9.018587 11.257403 7.616306 7.097728 9.406701 9.779039 8.106040 11.823879 12.268676 4.661971 11.150353 3.460369 2.188609 4.926595 2.751237 4.137780 1.096367 2.174131 3.440652 10.203389 9.412388 7.956338 12.910949 12.017338 13.234330 11.804722 6.004297 2.536205 4.857064 0.000000 3.752491 0.988800 6.947578 5.464528 4.007180 2.580597 4.993268 1.988980 3.224225 4.728667 2.538094 4.424435 4.931612 6.438335 3.992519 3.889344 4.938885 5.740592 4.018203 5.744665 4.968068 6.880879 7.251430 6.578238 5.813704 1.954749 5.349516 5.947602 6.794536 7.142259 4.383233 3.745956 6.625053 5.381481 7.639762 0.000000 6.065253 7.519877 12.775413 3.422805 10.297884 9.563571 11.736309 8.124248 7.455191 9.726007 10.434191 8.365104 12.400193 12.655528 5.326062 11.809169 3.883251 3.452997 6.163105 4.684272 5.889059 2.177224 1.094569 2.192667 10.464527 10.143559 8.080517 13.493395 12.481025 13.692253 12.524976 7.236177 4.876021 6.832923 2.532343 8.234247 0.000000 4.665350 6.438218 10.856108 2.076181 8.743159 8.165024 10.147467 6.798361 6.013767 8.091993 9.150528 6.773100 10.899818 10.957129 4.516068 10.456186 3.316970 3.893300 5.761988 5.322877 6.090291 3.429168 2.197849 1.096930 8.770016 9.025062 6.452802 11.965314 10.862732 12.022334 11.249277 6.674773 5.974398 7.174675 4.355037 7.168316 2.526208 0.000000 6.065998 6.267554 0.991864 8.483699 2.904296 4.143313 2.611231 4.982996 4.900298 2.790655 4.911391 3.931633 3.705218 2.032117 7.316300 4.738890 8.473298 9.772471 7.659753 10.019327 9.063560 10.931106 10.923504 9.740256 2.383022 5.940298 4.405695 4.092511 2.501306 2.875189 5.670798 6.997399 11.079332 9.488225 11.917352 6.448525 11.899511 9.923796 0.000000 0.6515897 0.1070592 0.1006745 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= 261 262 262 262 262 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 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 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= 15225 NPrTT= 79155 LenC2= 12546 LenP2D= 39740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.47D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 256 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1049.81685752293 -1049.93184544229 -0.114987919357 -1050.08037669942 -0.148531257131 -1050.10397423129 -0.023597531865 -1050.13471821179 -0.030743980502 -1050.13877814089 -0.004059929096 -1050.13901136813 -0.000233227243 -1050.13904708412 -0.000035715990 -1050.13905403648 -0.000006952362 -1050.13856374559 0.000490290893 -1050.13856471538 -0.000000969789 -1050.13856442417 0.000000291204 -1050.13856538829 -0.000000964114 -1050.13856542213 -0.000000033846 -1050.13856542373 -0.000000001593 -1050.13856542452 -0.000000000797 -1050.13856542458 -0.000000000056 -1050.13856542457 0.000000000012 -1050.13856542 18 1.046991085391e+03 -6.229183547567e+03 2.241809458824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441633. IVT= 241108 IEndB= 241108 NGot= 3758096384 MDV= 3088605872 LenX= 3088605872 LenY= 3088532531 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.91181388e-01 -4.95491950e-01 1.58033253e+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 8 8 8 7 6 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 -0.017457213 -0.010684352 -0.030196602 -0.020168480 -0.014549846 -0.013108974 0.021356168 0.027655913 -0.012778838 -0.001573264 0.022835597 -0.029779816 -0.000177548 0.008398469 0.004635222 0.003461401 -0.002578976 -0.003489052 0.023748269 -0.000379030 0.017437092 -0.014566500 0.008011742 0.000929608 0.016378418 -0.008178806 0.000837022 -0.024969473 0.011484402 -0.002508875 0.018893466 -0.011159372 -0.000369813 0.014932119 0.024227629 0.010723055 0.002081570 0.012082786 0.005867149 -0.001971089 -0.009999205 0.018679727 0.033751290 -0.022577267 0.007002477 -0.003642579 -0.019704127 -0.008820233 -0.013384489 0.006267331 -0.002555077 -0.012594812 -0.005554548 0.017614154 0.010270770 -0.003326793 -0.005007442 0.000165217 -0.011470657 0.017846633 -0.017453123 0.000374077 0.015650720 -0.020719582 0.011450023 0.002446183 -0.022480407 0.000162532 0.020787865 0.032885322 -0.003179097 -0.026368571 0.004301428 0.004149788 0.003630129 -0.002694879 -0.005882432 -0.004390641 -0.006574537 0.000133033 -0.001333343 0.004017242 0.004313406 0.002674617 -0.010686228 -0.000458306 0.006135619 0.006161054 0.000600657 -0.001505900 0.004247711 -0.004392351 -0.000898264 0.006321906 -0.000847688 -0.003916624 -0.005546358 0.001803849 0.002684003 0.000486735 -0.003843736 0.004941012 -0.002623104 -0.002305291 0.005743321 0.011233633 -0.014214338 0.002463652 -0.005232825 0.004226351 -0.001548697 -0.000214515 0.004598346 -0.006682460 -0.009962714 0.002510286 -0.013470039 0.033751290 0.012405016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.17394224152 -1050.17396047259 -0.000018231072 -1050.17395922824 0.000001244350 -1050.17396071539 -0.000001487145 -1050.17396074668 -0.000000031290 -1050.17396076294 -0.000000016261 -1050.17396076353 -0.000000000587 -1050.17396076356 -0.000000000030 -1050.17396076359 -0.000000000030 -1050.17396076 9 1.045093471622e+03 -6.148002703407e+03 2.202423183701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441633. IVT= 241108 IEndB= 241108 NGot= 3758096384 MDV= 3088605872 LenX= 3088605872 LenY= 3088532531 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V -18.808837 -18.804687 -18.760278 -13.994911 -9.984640 -9.974430 -9.972115 -9.951868 -9.943698 -9.939284 -9.935433 -9.934865 -9.928704 -9.928341 -9.925914 -9.923504 -9.923048 -9.921732 -9.919329 -9.918257 -9.915954 -9.914666 -9.909776 -9.907797 -0.998084 -0.980757 -0.924604 -0.863609 -0.811384 -0.776750 -0.763355 -0.733942 -0.724179 -0.697012 -0.685383 -0.679520 -0.665168 -0.625823 -0.598213 -0.589438 -0.579074 -0.573856 -0.548004 -0.540457 -0.509949 -0.499730 -0.483715 -0.479826 -0.458745 -0.456660 -0.445139 -0.438096 -0.429743 -0.416800 -0.412912 -0.401231 -0.396389 -0.389987 -0.382967 -0.374751 -0.372133 -0.369138 -0.361312 -0.357308 -0.344937 -0.342504 -0.336305 -0.328369 -0.327006 -0.317624 -0.314645 -0.304451 -0.294816 -0.289414 -0.282717 -0.258481 -0.248177 -0.231977 -0.231288 -0.220869 -0.200900 -0.195641 -0.186744 -0.085768 -0.081135 -0.056352 -0.049737 -0.024937 -0.013103 0.010748 0.032624 0.040580 0.050330 0.063836 0.089480 0.092818 0.106476 0.110950 0.114670 0.117235 0.121830 0.128174 0.132702 0.134113 0.136193 0.136839 0.139116 0.150043 0.157538 0.165345 0.169660 0.177366 0.189056 0.195197 0.195516 0.208022 0.215351 0.219553 0.224906 0.234491 0.239783 0.247847 0.251219 0.253767 0.260848 0.265627 0.268996 0.275148 0.284308 0.289768 0.297000 0.305083 0.308335 0.312772 0.317992 0.322472 0.326114 0.329483 0.332926 0.335428 0.338702 0.348306 0.354390 0.356750 0.358324 0.363258 0.371006 0.371145 0.374766 0.377678 0.379020 0.381291 0.386398 0.391050 0.396636 0.402152 0.405036 0.409589 0.416743 0.418890 0.427213 0.431079 0.438145 0.449764 0.454430 0.466356 0.470741 0.475833 0.481777 0.487230 0.491778 0.503742 0.526959 0.534170 0.540542 0.544029 0.561067 0.571870 0.575844 0.587268 0.592538 0.604603 0.609948 0.620808 0.625839 0.637946 0.642318 0.653326 0.662152 0.668805 0.674765 0.693811 0.704285 0.718106 0.735194 0.750493 0.760666 0.773253 0.792982 0.808272 0.831806 0.833713 0.837505 0.855564 0.879570 0.888679 0.911310 0.917072 0.919232 0.929007 0.942863 0.955961 0.965126 0.975427 0.979994 0.982331 0.988061 1.005916 1.008808 1.026496 1.031476 1.079017 1.096067 1.112224 1.123046 1.133808 1.148115 1.154329 1.165025 1.172702 1.191384 1.199005 1.213868 1.229111 1.256249 1.298647 1.310099 1.329011 1.423004 1.433003 1.439457 1.458238 1.502437 1.658648 1.742252 1.826773 22.246556 22.285396 22.460248 22.468554 22.544081 22.552302 22.562438 22.568192 22.590207 22.601152 22.611655 22.648874 22.655514 22.692155 22.702730 22.717667 22.728989 22.758295 22.776171 22.785919 31.549878 41.489042 41.515815 41.582402 29.116451 29.115037 29.118937 22.045834 15.954549 15.955198 15.955588 15.958537 15.952864 15.953146 15.953433 15.955459 15.954417 15.953998 15.953626 15.955426 15.954537 15.953902 15.954594 15.953952 15.955152 15.955616 15.954120 15.954561 2.492757 2.640217 2.526927 1.825763 1.544742 1.597661 1.582983 1.665513 1.675772 1.720558 1.680598 1.722763 1.771439 1.613527 1.694658 1.546179 1.568392 1.606190 1.594048 1.596744 1.485013 1.630668 1.399357 1.431212 1.280340 1.331533 1.407933 1.670910 1.474524 1.340283 1.321354 1.308372 1.456214 1.351206 1.291707 1.169088 1.406842 1.404947 1.365289 1.334735 1.450205 1.829681 1.463953 1.639345 1.483427 1.838919 1.456309 1.636496 1.338447 1.473753 1.968097 1.523595 1.506363 1.344558 1.233934 2.226617 1.591547 1.843554 1.680045 1.518413 1.572594 1.526040 1.470787 1.616108 1.639129 1.673738 1.749584 1.696102 1.648021 2.199573 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85939 0.94103 0.90906 0.97329 1.23099 1.24734 0.15564 0.38483 0.42301 1.13230 0.85943 0.94853 0.90032 1.16684 1.05967 1.23010 0.38713 0.27968 0.43503 1.13240 0.85944 0.95026 0.90926 1.10864 1.18771 1.12703 0.36466 0.43547 0.36056 1.15979 0.83025 0.89221 0.75252 1.07568 0.92373 0.91367 0.10977 0.21736 0.10215 1.17434 0.81375 0.74985 0.50007 0.91458 0.89527 0.79662 -0.11297 -0.14704 0.14206 1.17429 0.81382 0.74614 0.45967 0.89579 0.91023 0.81801 -0.14311 -0.19955 0.14925 1.17438 0.81384 0.75617 0.40229 0.90121 0.90427 0.78023 -0.20564 -0.00826 0.19656 1.17437 0.81381 0.76287 0.36588 0.89974 0.82663 0.82338 0.08017 0.12313 0.19637 1.17434 0.81397 0.76337 0.34672 0.76103 0.93584 0.86530 -0.01906 0.01110 0.16243 1.17432 0.81402 0.74522 0.56505 0.91921 0.90873 0.80491 0.10950 0.14473 0.24969 1.17435 0.81405 0.74796 0.54566 0.92474 0.90434 0.79258 0.15012 0.09479 0.25868 1.17437 0.81401 0.75152 0.56280 0.93096 0.91118 0.77820 0.08391 0.16337 0.22267 1.17440 0.81403 0.75381 0.55937 0.93835 0.90109 0.77162 0.19381 0.09204 0.23228 1.17437 0.81414 0.73537 0.70845 0.95899 0.81980 0.82070 0.22919 0.12802 0.10381 1.17445 0.81385 0.77850 0.30568 0.83518 0.82119 0.87144 -0.08081 0.09783 0.04780 1.17440 0.81412 0.75386 0.53536 0.91841 0.91901 0.77073 0.03215 0.13685 0.21308 1.17431 0.81377 0.75601 0.45671 0.91569 0.83661 0.84299 0.05905 0.20518 0.15353 1.17435 0.81388 0.75820 0.41034 0.90987 0.83380 0.86546 -0.19393 0.01152 -0.03920 1.17431 0.81410 0.74967 0.52926 0.93910 0.84059 0.85813 0.13709 0.16858 0.13609 1.17435 0.81407 0.74903 0.55554 0.92832 0.83827 0.85827 0.17190 0.19634 0.15091 1.17441 0.81411 0.75415 0.54151 0.91032 0.82661 0.86808 -0.02491 0.19572 0.18097 1.17441 0.81403 0.75757 0.53433 0.92105 0.82552 0.85809 0.11200 0.19143 0.13411 1.17440 0.81415 0.75593 0.51090 0.92836 0.82470 0.86009 0.12230 0.10888 0.07864 1.17443 0.81416 0.76993 0.50070 0.86858 0.83771 0.87365 0.13987 0.20356 0.19159 0.51695 0.22501 0.51808 0.28335 0.51065 0.22509 0.51514 0.24522 0.51509 0.28819 0.51668 0.25133 0.51571 0.25086 0.51302 0.23184 0.51484 0.25168 0.51584 0.25767 0.51508 0.24193 0.48158 0.15051 0.51377 0.25777 0.51646 0.24213 0.48702 0.16506 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 O O N C 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 -0.256849 -0.399039 -0.435441 0.022854 0.273466 0.375465 0.284941 -0.066349 0.184965 -0.435384 -0.407281 -0.392998 -0.430788 -0.492833 0.334886 -0.267948 -0.213856 0.455708 -0.346921 -0.437009 -0.240954 -0.322526 -0.178362 -0.374172 0.258045 0.198571 0.264254 0.239641 0.196720 0.231996 0.233426 0.255136 0.233484 0.226487 0.242985 0.367905 0.228459 0.241405 0.347911 0.00000 -3.36066347e-01 -1.45816010e+00 6.46720909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8542 -3.7063 1.6438 4.1435 -125.1313 -132.9622 -136.1649 -9.7185 3.2300 2.8789 6.2881 -1.5427 -4.7454 -9.7185 3.2300 2.8789 -222.6148 -82.5121 -42.6666 -9.4984 -130.1045 -1.7657 -11.0273 -22.9873 -15.0957 36.6405 -11049.6065 -1519.3774 -860.8531 -895.8831 91.6172 -473.3279 91.6793 -285.6790 28.2263 -2432.3143 -2053.8053 -359.1686 -29.4424 -137.7151 -81.3542 0 -1050.1739608 5.378E-9 1.221E-5 4.6750839,-1.1469949,-3.5280891,-7.2254868,2.4014386,2.1404278 C01 [X(C20H15N1O3)] -0.3360663 -1.4581601 0.6467209 @ -0.000046647 0.000009251 -0.000041763 -0.000015240 -0.000005425 -0.000008244 -0.000007960 0.000036553 -0.000003094 -0.000006426 0.000008621 -0.000005431 -0.000022010 0.000001461 -0.000004334 0.000004901 -0.000001741 -0.000001573 0.000016781 -0.000002953 -0.000002470 -0.000003890 0.000023046 0.000012540 0.000058962 -0.000012065 0.000019794 0.000008919 0.000003071 0.000001951 0.000013691 0.000009770 0.000007337 0.000002920 0.000001815 0.000001969 -0.000002140 0.000018239 0.000010561 -0.000000454 -0.000027219 0.000023157 -0.000006989 -0.000019019 0.000026277 -0.000016645 -0.000015317 -0.000003501 -0.000001331 0.000006911 -0.000004518 0.000005999 0.000002845 -0.000000135 0.000009090 -0.000002179 -0.000000581 0.000006544 0.000000441 0.000002817 -0.000015762 -0.000001537 -0.000001145 -0.000003567 0.000004173 -0.000007987 -0.000006261 -0.000005884 0.000009295 0.000018207 -0.000013079 -0.000005237 0.000003556 -0.000000024 -0.000001945 0.000000747 -0.000005084 -0.000000846 0.000002759 -0.000003206 -0.000010164 -0.000000926 -0.000003052 0.000003631 0.000003834 0.000002361 -0.000006239 0.000001073 -0.000008541 -0.000002387 0.000001780 0.000003370 0.000002577 -0.000006478 -0.000001822 -0.000000321 -0.000000667 0.000001619 0.000000652 -0.000001092 0.000004152 0.000001736 0.000001657 -0.000000580 0.000000740 0.000001026 -0.000002566 0.000006322 0.000002174 0.000001041 -0.000003214 -0.000002274 0.000002550 0.000001766 0.000002139 -0.000009995 -0.000017991 302.2188999999998 AuxInfo=1/0/N:16,21,23,20,13,22,11,19,10,12,24,14,18,7,5,6,15,9,17,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39OOON2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s8;s5;s6;s9s10;s7;s3s7;s1;s11s13;s4s15;s17;s15;s18;s19s20;s18;s22;s4s23;s10;s11;s12;s13;s14;s14;s16;s19;s20;s21;s22;s2;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000114086 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:16,21,23,20,13,22,11,19,10,12,24,14,18,7,5,6,15,9,17,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39OOON2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s8;s5;s6;s9s10;s7;s3s7;s1;s11s13;s4s15;s17;s15;s18;s19s20;s18;s22;s4s23;s10;s11;s12;s13;s14;s14;s16;s19;s20;s21;s22;s2;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26776.inp" -scrdir="/scratch/" chk=000114086-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114086 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 16 16 14 12 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 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 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 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000035 0.034071 0.012288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.268808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.3121113707 270 636 270 83 83 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 0 302.2188999999998 AuxInfo=1/0/N:16,21,23,20,13,22,11,19,10,12,24,14,18,7,5,6,15,9,17,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39OOON2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s8;s5;s6;s9s10;s7;s3s7;s1;s11s13;s4s15;s17;s15;s18;s19s20;s18;s22;s4s23;s10;s11;s12;s13;s14;s14;s16;s19;s20;s21;s22;s2;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798220 0.000000 6.852558 6.843695 0.000000 2.728807 4.625994 9.354245 0.000000 4.261331 3.799104 3.247677 6.945672 0.000000 3.776340 2.496911 4.536505 6.328860 1.451188 0.000000 5.706436 4.991721 2.498892 8.380901 1.446355 2.496689 0.000000 2.468102 1.399605 5.563643 4.924181 2.495441 1.442252 3.811086 0.000000 1.410825 2.389808 5.608829 4.122193 2.857267 2.468194 4.303296 1.405124 0.000000 3.702095 4.242222 3.367622 6.349357 1.435342 2.483798 2.523430 2.844805 2.449218 0.000000 4.978294 2.955976 5.108142 7.350830 2.489216 1.434665 2.853066 2.511403 3.787707 3.791687 0.000000 2.413767 3.704326 4.648350 5.008534 2.460447 2.847666 3.793977 2.452002 1.422169 1.394684 4.281919 0.000000 6.514385 5.192340 3.440659 9.122989 2.461385 2.844760 1.399574 4.286642 5.128426 3.787854 2.446658 4.921651 0.000000 6.601052 6.346524 1.481473 9.261293 2.570961 3.892578 1.518540 5.064891 5.249892 2.979052 4.370905 4.373374 2.527975 0.000000 1.405847 3.025851 8.039376 2.441389 5.207427 4.533856 6.635102 3.158903 2.452138 4.769981 5.559374 3.526843 7.325198 7.615378 0.000000 6.214974 4.350369 4.671876 8.673837 2.855744 2.459386 2.462362 3.784351 4.927519 4.290557 1.395514 5.124383 1.427113 3.850563 6.867649 0.000000 2.409865 4.049204 9.259958 1.385719 6.550032 5.845292 7.988572 4.422425 3.720497 6.051280 6.814042 4.735738 8.670799 8.948588 1.442812 8.159119 0.000000 3.734985 4.926962 10.513682 2.490727 7.662702 6.876831 9.075797 5.480831 4.925410 7.232763 7.719367 5.955041 9.679454 10.080933 2.479753 9.075768 1.451460 0.000000 2.470824 3.139110 8.253529 3.723355 5.216502 4.492101 6.551626 3.303312 2.918981 4.952757 5.364188 3.919577 7.134415 7.585534 1.398699 6.622884 2.471788 2.841414 0.000000 4.252261 4.984960 10.662667 3.782800 7.650422 6.830788 8.994042 5.551053 5.164393 7.339914 7.558734 6.185616 9.512815 10.038262 2.848375 8.868741 2.499864 1.431411 2.456427 0.000000 3.760972 4.207402 9.628702 4.241224 6.554273 5.767258 7.836860 4.619744 4.342221 6.334318 6.475080 5.318880 8.329640 8.887959 2.448538 7.724185 2.855896 2.445469 1.426291 1.395662 0.000000 4.871128 6.120934 11.719996 2.856876 8.963346 8.171858 10.390522 6.747798 6.164738 8.486393 8.999422 7.164459 11.000763 11.378313 3.773534 10.373778 2.461646 1.433945 4.274478 2.513780 3.774658 0.000000 5.013051 6.499403 11.780016 2.453400 9.241509 8.509322 10.681516 7.069552 6.395923 8.685453 9.398871 7.329664 11.347961 11.612476 4.232727 10.770836 2.790022 2.447888 5.084175 3.774233 4.892626 1.395362 0.000000 4.075333 5.803431 10.632471 1.346678 8.283624 7.638646 9.714910 6.225571 5.467720 7.676300 8.607240 6.328890 10.438166 10.588173 3.659384 9.946432 2.338067 2.796522 4.809691 4.226568 5.030030 2.433107 1.432383 0.000000 4.561593 5.335653 2.877415 7.110820 2.199627 3.481638 2.771944 3.938889 3.433278 1.094420 4.682903 2.150074 4.161547 2.622959 5.637762 4.949600 6.873334 8.054919 5.820723 8.169563 7.169395 9.281893 9.443717 8.408308 0.000000 5.149588 2.656671 6.177082 7.261885 3.493724 2.210312 3.950354 2.771038 4.167105 4.688739 1.098003 4.946708 3.431927 5.468110 5.529412 2.146530 6.675945 7.459399 5.285280 7.259315 6.247146 8.691518 9.136143 8.444723 5.651116 0.000000 2.583586 4.546872 5.165760 4.816983 3.463231 3.940892 4.697469 3.422821 2.157722 2.178393 5.375262 1.093933 5.911937 5.031286 3.649348 6.199996 4.669030 5.891116 4.186676 6.232380 5.504573 7.004830 7.085598 6.065239 2.500459 6.017662 0.000000 7.592023 6.262996 3.581463 10.206749 3.454558 3.940438 2.159745 5.382217 6.199722 4.678235 3.432577 5.900556 1.095846 2.720746 8.412790 2.185232 9.763795 10.767270 8.193363 10.572603 9.365495 12.093873 12.442252 11.521855 4.871994 4.323256 6.844329 0.000000 6.468010 6.561195 2.132785 9.129359 2.813931 4.216137 2.180428 5.217153 5.173980 2.795626 4.904141 4.127453 3.336500 1.109888 7.417772 4.561854 8.759022 9.844078 7.324639 9.753462 8.589179 11.152725 11.432881 10.454149 2.179531 5.984952 4.628268 3.606478 0.000000 7.629482 7.153580 2.048690 10.307276 3.475212 4.658891 2.165153 5.941436 6.254533 4.047257 4.860863 5.440451 2.623236 1.101155 8.594836 4.046709 9.952551 11.046442 8.476010 10.932017 9.733710 12.367065 12.641808 11.639040 3.689570 5.929402 6.112940 2.358040 1.790342 0.000000 7.134895 5.008351 5.517366 9.492603 3.950465 3.452689 3.446033 4.671393 5.903798 5.385281 2.162995 6.193938 2.187510 4.714907 7.699462 1.094886 8.951248 9.793640 7.391242 9.528889 8.393499 11.072387 11.502900 10.729527 6.027632 2.465790 7.275900 2.508940 5.475358 4.716614 0.000000 2.731523 2.942446 7.500514 4.603205 4.413506 3.757657 5.669408 2.814150 2.615511 4.270666 4.613087 3.467226 6.230628 6.707694 2.163942 5.780576 3.463031 3.935374 1.094029 3.440599 2.187428 5.368506 6.151131 5.779758 5.134515 4.649890 3.913868 7.262545 6.434958 7.546349 6.565505 0.000000 5.348073 5.934126 11.700771 4.672914 8.657397 7.812560 9.970844 6.569592 6.240755 8.377537 8.459305 7.247632 10.440638 11.025713 3.944406 9.752358 3.488743 2.188520 3.454114 1.096032 2.172150 2.754074 4.140200 4.888185 9.193943 8.095788 7.279638 11.484795 10.719399 11.891779 10.356898 4.349988 0.000000 4.642232 4.731504 9.962559 5.336166 6.855251 6.081112 8.027695 5.114508 4.992352 6.745313 6.652042 5.885130 8.431713 9.081500 3.429635 7.810244 3.951083 3.443020 2.176703 2.164751 1.095389 4.672984 5.880344 6.106576 7.549057 6.402383 6.137544 9.416750 8.749346 9.845875 8.409257 2.498148 2.508929 0.000000 5.856109 6.924020 12.680080 3.953239 9.846642 9.018587 11.257403 7.616305 7.097727 9.406701 9.779039 8.106039 11.823879 12.268675 4.661970 11.150352 3.460368 2.188609 4.926595 2.751237 4.137780 1.096367 2.174131 3.440653 10.203390 9.412387 7.956338 12.910948 12.017338 13.234330 11.804722 6.004297 2.536205 4.857063 0.000000 3.752491 0.988800 6.947578 5.464528 4.007179 2.580597 4.993268 1.988980 3.224225 4.728667 2.538094 4.424436 4.931613 6.438335 3.992519 3.889344 4.938884 5.740592 4.018203 5.744665 4.968068 6.880879 7.251430 6.578237 5.813705 1.954749 5.349516 5.947602 6.794536 7.142259 4.383233 3.745956 6.625053 5.381481 7.639762 0.000000 6.065253 7.519876 12.775413 3.422804 10.297883 9.563571 11.736308 8.124248 7.455191 9.726007 10.434191 8.365104 12.400193 12.655527 5.326061 11.809168 3.883251 3.452997 6.163105 4.684272 5.889059 2.177224 1.094569 2.192667 10.464527 10.143558 8.080517 13.493395 12.481025 13.692253 12.524976 7.236176 4.876021 6.832922 2.532343 8.234246 0.000000 4.665350 6.438219 10.856107 2.076181 8.743159 8.165024 10.147467 6.798361 6.013767 8.091994 9.150528 6.773100 10.899819 10.957129 4.516068 10.456186 3.316970 3.893301 5.761989 5.322877 6.090292 3.429168 2.197849 1.096931 8.770017 9.025062 6.452802 11.965314 10.862733 12.022335 11.249277 6.674773 5.974399 7.174675 4.355038 7.168316 2.526208 0.000000 6.065998 6.267554 0.991863 8.483699 2.904296 4.143313 2.611230 4.982996 4.900298 2.790654 4.911391 3.931633 3.705217 2.032117 7.316300 4.738890 8.473298 9.772471 7.659753 10.019326 9.063560 10.931106 10.923504 9.740255 2.383022 5.940298 4.405694 4.092510 2.501306 2.875189 5.670798 6.997398 11.079332 9.488225 11.917352 6.448524 11.899510 9.923796 0.000000 C20H15NO3 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 0 302.2188999999998 AuxInfo=1/0/N:16,21,23,20,13,22,11,19,10,12,24,14,18,7,5,6,15,9,17,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39OOON2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s6;s1s8;s5;s6;s9s10;s7;s3s7;s1;s11s13;s4s15;s17;s15;s18;s19s20;s18;s22;s4s23;s10;s11;s12;s13;s14;s14;s16;s19;s20;s21;s22;s2;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6515897 0.1070592 0.1006745 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= 15225 NPrTT= 79155 LenC2= 12546 LenP2D= 39740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.47D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1049.87485643908 -1049.93430833290 -0.059451893827 -1050.10469276681 -0.170384433906 -1050.12723466889 -0.022541902083 -1050.16860753740 -0.041372868504 -1050.17364190160 -0.005034364204 -1050.17384116668 -0.000199265083 -1050.17390028583 -0.000059119152 -1050.17390762098 -0.000007335148 -1050.17397588549 -0.000068264513 -1050.17397556061 0.000000324889 -1050.17397636081 -0.000000800205 -1050.17397651844 -0.000000157628 -1050.17397655476 -0.000000036324 -1050.17397655578 -0.000000001015 -1050.17397655581 -0.000000000031 -1050.17397655582 -0.000000000010 -1050.17397656 17 1.045093320948e+03 -6.148002467357e+03 2.202423058482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212262. 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= 36585 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= 1.55D-14 1.00D-09 XBig12= 9.51D+02 1.22D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.15D+02 2.57D+00. 117 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.29D+00 7.72D-02. 117 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 7.53D-04 1.78D-03. 98 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.48D-07 2.87D-05. 20 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.45D-11 4.11D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 3.03D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 589 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.088 -21.572 216.860 -16.292 6.853 155.602 698.126 -48.968 494.830 -45.054 17.908 312.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4045.200S 2017-08-22T10:57:32.000+02:00 -18.80883 -18.80469 -18.76028 -13.99492 -9.98464 -9.97443 -9.97213 -9.95187 -9.94371 -9.93928 -9.93543 -9.93487 -9.92870 -9.92833 -9.92592 -9.92351 -9.92305 -9.92173 -9.91933 -9.91825 -9.91595 -9.91467 -9.90978 -9.90780 -0.99808 -0.98075 -0.92461 -0.86362 -0.81138 -0.77676 -0.76336 -0.73394 -0.72418 -0.69701 -0.68538 -0.67952 -0.66517 -0.62582 -0.59821 -0.58944 -0.57908 -0.57386 -0.54800 -0.54046 -0.50995 -0.49973 -0.48372 -0.47983 -0.45875 -0.45666 -0.44514 -0.43810 -0.42974 -0.41680 -0.41291 -0.40123 -0.39639 -0.38999 -0.38297 -0.37475 -0.37213 -0.36914 -0.36131 -0.35731 -0.34494 -0.34250 -0.33631 -0.32837 -0.32701 -0.31762 -0.31465 -0.30445 -0.29482 -0.28942 -0.28272 -0.25848 -0.24817 -0.23198 -0.23129 -0.22087 -0.20090 -0.19565 -0.18674 -0.08576 -0.08114 -0.05635 -0.04974 -0.02494 -0.01310 0.01075 0.03263 0.04058 0.05033 0.06383 0.08947 0.09281 0.10648 0.11095 0.11467 0.11724 0.12183 0.12817 0.13270 0.13411 0.13619 0.13684 0.13912 0.15004 0.15754 0.16533 0.16966 0.17736 0.18904 0.19519 0.19551 0.20802 0.21534 0.21956 0.22488 0.23449 0.23978 0.24782 0.25120 0.25374 0.26084 0.26560 0.26898 0.27511 0.28430 0.28977 0.29700 0.30506 0.30830 0.31276 0.31798 0.32250 0.32611 0.32949 0.33293 0.33543 0.33867 0.34832 0.35439 0.35674 0.35832 0.36327 0.37103 0.37114 0.37476 0.37768 0.37901 0.38129 0.38641 0.39102 0.39663 0.40215 0.40502 0.40959 0.41675 0.41886 0.42720 0.43109 0.43813 0.44978 0.45442 0.46634 0.47073 0.47583 0.48180 0.48725 0.49178 0.50377 0.52698 0.53418 0.54054 0.54405 0.56108 0.57188 0.57588 0.58727 0.59253 0.60457 0.60995 0.62081 0.62585 0.63795 0.64232 0.65334 0.66218 0.66880 0.67478 0.69385 0.70426 0.71813 0.73519 0.75051 0.76070 0.77326 0.79301 0.80827 0.83185 0.83372 0.83752 0.85556 0.87957 0.88868 0.91132 0.91707 0.91923 0.92899 0.94285 0.95594 0.96511 0.97541 0.97998 0.98234 0.98807 1.00595 1.00881 1.02648 1.03147 1.07901 1.09605 1.11221 1.12303 1.13376 1.14811 1.15433 1.16503 1.17267 1.19139 1.19903 1.21386 1.22918 1.25624 1.29866 1.31011 1.32898 1.42301 1.43300 1.43949 1.45823 1.50240 1.65866 1.74226 1.82680 22.24656 22.28539 22.46025 22.46855 22.54408 22.55230 22.56243 22.56819 22.59021 22.60115 22.61165 22.64887 22.65552 22.69216 22.70273 22.71766 22.72899 22.75830 22.77616 22.78592 31.54987 41.48904 41.51582 41.58240 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 O O N C 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 -0.256828 -0.399018 -0.435443 0.022974 0.273597 0.375744 0.285040 -0.066316 0.184883 -0.435517 -0.407447 -0.393020 -0.430866 -0.492879 0.334775 -0.267961 -0.214194 0.455850 -0.346862 -0.437052 -0.240910 -0.322502 -0.178357 -0.374139 0.258054 0.198579 0.264212 0.239668 0.196712 0.232001 0.233421 0.255163 0.233495 0.226479 0.242969 0.367905 0.228468 0.241409 0.347910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.256828 -0.031113 -0.087533 0.022974 0.273597 0.375744 0.285040 -0.066316 0.184883 -0.177462 -0.208867 -0.128808 -0.191197 -0.064166 0.334775 -0.034539 -0.214194 0.455850 -0.091699 -0.203557 -0.014431 -0.079533 0.050111 -0.132730 0.00000 3.99311861e-01 1.54251458e+00 3.44169108e-01 3.91087869e+02 -2.15715750e+01 2.16859713e+02 -1.62916398e+01 6.85276707e+00 1.55602039e+02 -1.4362 0.0005 0.0006 0.0009 3.8957 5.8867 21.4025 22.5291 38.8332 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 21.3298 22.4955 38.8088 70.7230 86.8962 110.2721 119.6013 141.2791 169.5226 178.5942 216.0125 224.6491 225.6912 251.3842 277.7961 307.6469 318.7110 328.1029 370.7349 398.7210 421.5748 453.4978 467.9654 473.7495 484.8296 497.1822 520.0109 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