Gaussian 09 GINC-KIMIK2031 CBGUSER 000078563 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,15,20,21,16,18,17,19,11,13,12,14,8,9,5,6,7,10,2,3,4,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:38OO1O1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s7;s1s4s5;s8;s9;s8;s9;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12217.inp" -scrdir="/scratch/" chk=000078563.chk nprocshared=4 mem=7GB #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 000078563 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 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 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 (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 1 1 2 3 4 5 5 5 5 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 10 15 6 7 10 6 7 10 23 8 9 11 13 12 14 16 24 17 25 18 26 19 27 22 28 29 20 30 21 31 20 32 21 33 34 35 36 37 38 1.3665 1.4308 1.2304 1.2304 1.2241 1.5312 1.5337 1.5247 1.0962 1.4926 1.4954 1.3761 1.3761 1.3746 1.3748 1.3949 1.083 1.3949 1.0834 1.3949 1.0857 1.3948 1.0856 1.5138 1.0958 1.0957 1.3948 1.0862 1.3949 1.0861 1.3949 1.0861 1.3948 1.0861 1.0861 1.0861 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 6 7 7 10 2 2 5 3 3 5 6 6 11 7 7 12 1 1 4 8 8 16 9 9 17 8 8 18 9 9 19 1 1 1 22 22 28 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 15 15 15 36 36 37 1 5 5 5 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 7 10 23 10 23 23 5 8 8 5 9 9 11 13 13 12 14 14 4 5 5 16 24 24 17 25 25 18 26 26 19 27 27 22 28 29 28 29 29 20 30 30 21 31 31 20 32 32 21 33 33 18 34 34 19 35 35 36 37 38 37 38 38 115.4957 111.2282 111.3523 108.488 111.5153 107.5391 106.481 121.1478 119.0385 119.8098 121.1642 118.9734 119.8543 118.6153 118.6084 122.7763 118.5224 118.5045 122.9731 125.7972 109.4796 124.723 118.6002 123.4674 117.9294 118.5101 123.527 117.9551 118.6191 122.1206 119.2592 118.5148 122.2408 119.2435 109.0114 109.4513 109.4656 109.7445 109.7471 109.4065 120.0082 120.0206 119.9711 120.0045 120.0216 119.9736 119.9918 120.0181 119.99 120.0046 120.0075 119.9878 120.0043 119.9954 120.0003 119.9928 119.9963 120.0108 110.9591 110.5963 110.5956 108.8531 108.8548 106.8683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 7 7 10 10 23 23 6 6 10 10 23 23 6 6 7 7 23 23 2 2 5 5 3 3 5 5 6 6 13 13 6 6 11 11 7 7 14 14 7 7 12 12 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 1 1 1 28 28 28 29 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 5 22 28 29 2 8 2 8 2 8 3 9 3 9 3 9 1 4 1 4 1 4 11 13 11 13 12 14 12 14 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 36 37 38 36 37 38 36 37 38 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35 0.0096 179.8313 179.9979 -59.9605 59.9446 32.5707 -148.158 -92.4799 86.7914 150.6548 -30.074 -119.5674 59.3802 5.3918 -175.6605 121.7771 -59.2752 -148.5497 31.2743 86.5603 -93.6157 -30.4684 149.3556 149.287 -30.7255 -29.9997 149.9879 -151.0388 28.9534 29.9905 -150.0173 179.9827 -0.6576 -0.0043 179.3554 -179.9727 -0.3528 0.0143 179.6342 179.9884 1.0224 -0.0034 -178.9694 -179.9802 0.3752 0.0116 -179.633 -0.0097 179.8612 -179.4051 0.4658 -0.0104 -179.7864 179.0138 -0.7622 -0.0103 179.9042 -179.6413 0.2732 -0.006 -179.9297 179.6495 -0.2742 -179.9992 -59.0942 59.0942 60.1405 -178.9546 -60.7661 -60.1198 60.7852 178.9736 0.0133 179.9979 -179.8576 0.127 0.0156 -179.962 179.7918 -0.1859 -0.0032 -179.9878 -179.9177 0.0977 -0.0073 179.9703 179.9164 -0.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11860 LenP2D= 37545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.85D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00268 0.00583 0.00633 0.00695 0.01057 0.01120 0.01953 0.01970 0.02102 0.02151 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02164 0.02209 0.02222 0.02265 0.02279 0.02301 0.02328 0.02354 0.02381 0.03614 0.03643 0.03948 0.04970 0.05432 0.05510 0.05663 0.05831 0.06002 0.06460 0.11118 0.13560 0.14659 0.15982 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16015 0.16068 0.16214 0.18215 0.18887 0.21831 0.21993 0.22000 0.22009 0.22034 0.22728 0.23487 0.24190 0.24529 0.24945 0.25067 0.25097 0.25148 0.25570 0.27184 0.28300 0.29129 0.29985 0.30575 0.30991 0.33066 0.33698 0.34144 0.34179 0.34243 0.34344 0.34435 0.34916 0.35259 0.35263 0.35266 0.35268 0.35271 0.35286 0.35325 0.35423 0.35636 0.36214 0.38082 0.42518 0.42532 0.43373 0.43619 0.46226 0.46482 0.46494 0.46538 0.48725 0.49350 0.49656 0.49989 0.51822 0.89755 0.91723 0.92346 RFO step: Lambda=-1.41008277D-08. 1 2 0.00125435 0.00000077 0.00000049 0.00000002 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 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 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 2.63490 2.83317 2.38188 2.38147 2.35436 2.93155 2.93846 2.89832 2.08912 2.83324 2.83088 2.68694 2.68748 2.68455 2.68666 2.66592 2.07070 2.66518 2.07015 2.65993 2.06920 2.66009 2.06892 2.88068 2.08835 2.08692 2.67283 2.06971 2.67285 2.06968 2.67671 2.06971 2.67631 2.06980 2.07060 2.07066 2.08861 2.08459 2.08556 2.01834 1.94936 1.92393 1.91950 1.90836 1.88576 1.87504 2.09710 2.12411 2.06197 2.09676 2.12386 2.06221 2.14712 2.05599 2.08008 2.14891 2.05487 2.07932 2.16821 1.90711 2.20783 2.09880 2.10914 2.07518 2.10051 2.10863 2.07404 2.10307 2.06081 2.11930 2.10315 2.06120 2.11883 1.86410 1.88876 1.87965 1.96890 1.96781 1.89101 2.09676 2.09240 2.09403 2.09599 2.09275 2.09444 2.09411 2.09430 2.09477 2.09434 2.09394 2.09491 2.09356 2.09402 2.09560 2.09305 2.09413 2.09600 1.91394 1.93432 1.93982 1.89085 1.89016 1.89350 0.10155 -3.03135 3.10322 -1.05559 0.98518 0.28020 -2.86479 -1.84504 1.29316 2.37384 -0.77115 -1.96068 1.20927 0.17351 -2.93972 2.20914 -0.90409 -2.63092 0.51962 1.50291 -1.62973 -0.53950 2.61104 3.13527 -0.00597 -0.00286 3.13908 -3.04243 0.08517 0.07034 -3.08525 3.13952 -0.01557 -0.00242 3.12567 -3.13885 0.00716 0.00307 -3.13410 3.12441 -0.02264 -0.00300 3.13314 -3.12804 0.01627 0.00014 -3.13874 -0.00068 3.13827 -3.12903 0.00992 0.00293 3.14080 -3.13331 0.00455 -0.00061 -3.13990 3.13641 -0.00288 0.00279 -3.13703 3.14158 0.00176 -3.13179 -1.04503 1.06202 1.07846 -3.11796 -1.01091 -1.07065 1.01612 3.12317 0.00317 -3.14153 -3.13578 0.00271 0.00002 3.13914 -3.13785 0.00127 -0.00252 -3.14101 3.13676 -0.00173 -0.00287 3.14120 3.13695 -0.00217 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00018 0.00014 -0.00082 -0.00089 -0.00085 0.00003 0.00008 0.00013 0.00018 0.00005 0.00010 0.00082 0.00057 0.00075 0.00050 0.00072 0.00047 -0.00096 -0.00100 -0.00086 -0.00090 -0.00082 -0.00086 -0.00049 -0.00035 -0.00055 -0.00040 -0.00056 -0.00060 -0.00031 -0.00034 0.00010 0.00007 -0.00005 -0.00008 -0.00007 -0.00008 0.00007 0.00006 -0.00004 -0.00007 -0.00001 -0.00003 0.00005 0.00006 0.00002 0.00002 -0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00005 -0.00006 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00009 -0.00008 -0.00009 -0.00001 0.00001 0.00000 -0.00007 -0.00005 -0.00007 0.00003 -0.00001 0.00007 0.00003 0.00000 0.00003 0.00001 0.00005 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00002 2.63482 2.83319 2.38192 2.38148 2.35438 2.93149 2.93856 2.89833 2.08913 2.83320 2.83084 2.68694 2.68749 2.68454 2.68668 2.66592 2.07070 2.66518 2.07016 2.65993 2.06919 2.66008 2.06891 2.88068 2.08835 2.08691 2.67283 2.06971 2.67286 2.06968 2.67673 2.06971 2.67632 2.06981 2.07060 2.07066 2.08862 2.08459 2.08557 2.01835 1.94930 1.92393 1.91962 1.90831 1.88575 1.87504 2.09701 2.12414 2.06203 2.09670 2.12392 2.06221 2.14708 2.05603 2.08007 2.14886 2.05491 2.07934 2.16823 1.90710 2.20782 2.09881 2.10915 2.07515 2.10051 2.10862 2.07405 2.10307 2.06078 2.11933 2.10314 2.06119 2.11885 1.86408 1.88871 1.87967 1.96887 1.96784 1.89106 2.09675 2.09242 2.09401 2.09599 2.09276 2.09443 2.09411 2.09431 2.09476 2.09434 2.09395 2.09489 2.09355 2.09402 2.09561 2.09305 2.09413 2.09600 1.91395 1.93432 1.93982 1.89086 1.89015 1.89349 0.10173 -3.03121 3.10240 -1.05648 0.98432 0.28023 -2.86471 -1.84491 1.29334 2.37389 -0.77105 -1.95986 1.20984 0.17426 -2.93922 2.20986 -0.90362 -2.63188 0.51862 1.50205 -1.63064 -0.54032 2.61018 3.13478 -0.00632 -0.00341 3.13867 -3.04299 0.08457 0.07003 -3.08559 3.13962 -0.01551 -0.00247 3.12559 -3.13892 0.00708 0.00315 -3.13404 3.12437 -0.02270 -0.00301 3.13310 -3.12799 0.01633 0.00016 -3.13871 -0.00069 3.13823 -3.12900 0.00991 0.00293 3.14078 -3.13329 0.00456 -0.00066 -3.13996 3.13637 -0.00292 0.00277 -3.13705 3.14155 0.00173 -3.13189 -1.04510 1.06193 1.07845 -3.11795 -1.01092 -1.07072 1.01607 3.12310 0.00320 -3.14153 -3.13571 0.00274 0.00001 3.13917 -3.13783 0.00132 -0.00253 -3.14097 3.13676 -0.00168 -0.00286 3.14117 3.13696 -0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.006493 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.364923e-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 1 1 2 3 4 5 5 5 5 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 10 15 6 7 10 6 7 10 23 8 9 11 13 12 14 16 24 17 25 18 26 19 27 22 28 29 20 30 21 31 20 32 21 33 34 35 36 37 38 1.3943 1.4992 1.2604 1.2602 1.2459 1.5513 1.555 1.5337 1.1055 1.4993 1.498 1.4219 1.4222 1.4206 1.4217 1.4107 1.0958 1.4104 1.0955 1.4076 1.095 1.4077 1.0948 1.5244 1.1051 1.1044 1.4144 1.0952 1.4144 1.0952 1.4165 1.0952 1.4162 1.0953 1.0957 1.0957 1.1052 1.1031 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 6 7 7 10 2 2 5 3 3 5 6 6 11 7 7 12 1 1 4 8 8 16 9 9 17 8 8 18 9 9 19 1 1 1 22 22 28 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 15 15 15 36 36 37 1 5 5 5 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 7 10 23 10 23 23 5 8 8 5 9 9 11 13 13 12 14 14 4 5 5 16 24 24 17 25 25 18 26 26 19 27 27 22 28 29 28 29 29 20 30 30 21 31 31 20 32 32 21 33 33 18 34 34 19 35 35 36 37 38 37 38 38 115.6426 111.6898 110.2331 109.9794 109.3411 108.0463 107.4318 120.1549 121.7027 118.1421 120.1355 121.6881 118.1558 123.0209 117.7994 119.1797 123.1235 117.7352 119.1365 124.2292 109.2693 126.4994 120.2521 120.8446 118.8988 120.3501 120.8154 118.8338 120.4968 118.0756 121.4271 120.5017 118.0978 121.4003 106.8048 108.2181 107.6963 112.8098 112.747 108.347 120.1353 119.8857 119.9789 120.0916 119.9057 120.0024 119.9837 119.9947 120.0215 119.9966 119.974 120.0293 119.952 119.9785 120.0692 119.923 119.9849 120.0919 109.6609 110.8282 111.1433 108.3379 108.2984 108.4896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 7 7 10 10 23 23 6 6 10 10 23 23 6 6 7 7 23 23 2 2 5 5 3 3 5 5 6 6 13 13 6 6 11 11 7 7 14 14 7 7 12 12 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 1 1 1 28 28 28 29 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 5 22 28 29 2 8 2 8 2 8 3 9 3 9 3 9 1 4 1 4 1 4 11 13 11 13 12 14 12 14 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 36 37 38 36 37 38 36 37 38 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 5.8181 -173.6834 177.8013 -60.4807 56.4465 16.0544 -164.1405 -105.7128 74.0924 136.0111 -44.1838 -112.3389 69.286 9.9413 -168.4337 126.5744 -51.8006 -150.7405 29.7722 86.1104 -93.3769 -30.9113 149.6013 179.638 -0.3421 -0.164 179.8559 -174.3185 4.8797 4.03 -176.7718 179.8813 -0.8923 -0.1389 179.0875 -179.8429 0.4105 0.1762 -179.5705 179.0155 -1.2969 -0.1721 179.5155 -179.2232 0.9322 0.008 -179.8365 -0.0389 179.8099 -179.2802 0.5685 0.1681 179.9546 -179.5257 0.2608 -0.0352 -179.9029 179.7028 -0.165 0.1597 -179.7387 179.999 0.1006 -179.4386 -59.8758 60.8495 61.791 -178.6462 -57.9209 -61.3435 58.2193 178.9445 0.1816 -179.9962 -179.6671 0.1551 0.0009 179.8594 -179.7854 0.073 -0.1445 -179.9666 179.7232 -0.0989 -0.1644 179.9773 179.7339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:22,15,20,21,16,18,17,19,11,13,12,14,8,9,5,6,7,10,2,3,4,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:38OO1O1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s7;s1s4s5;s8;s9;s8;s9;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,15,20,21,16,18,17,19,11,13,12,14,8,9,5,6,7,10,2,3,4,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:38OO1O1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s7;s1s4s5;s8;s9;s8;s9;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648369 0.000000 3.254786 3.549995 0.000000 2.334668 3.522047 3.278493 0.000000 2.389127 2.441255 2.444118 2.485493 0.000000 3.687380 1.260436 3.476068 2.914511 1.551307 0.000000 3.149206 2.803896 1.260222 3.333421 1.554967 2.570508 0.000000 4.223016 2.413035 4.870531 3.520674 2.616953 1.499287 3.941717 0.000000 4.407286 3.249054 2.411564 4.767767 2.619234 3.242488 1.498037 4.518405 0.000000 1.394332 3.388055 2.727882 1.245872 1.533724 2.530724 2.519908 3.248649 3.905848 0.000000 3.882240 3.708263 5.430462 3.763525 3.010951 2.567682 4.520098 1.421869 5.167544 3.324390 0.000000 4.959282 3.461325 3.704923 5.444040 3.014853 3.304448 2.566716 4.226233 1.420604 4.502653 4.791167 0.000000 5.595404 2.831024 5.958828 4.555803 3.907955 2.501844 5.056601 1.422155 5.471718 4.527860 2.452755 5.071546 0.000000 5.448470 4.263826 2.829530 5.772950 3.908951 4.514423 2.499552 5.863551 1.421722 5.013171 6.578139 2.450748 6.723615 0.000000 1.499249 5.833589 4.198640 2.765315 3.783076 4.942884 4.424804 5.371539 5.765304 2.449738 4.930647 6.428993 6.662381 6.671062 0.000000 5.064503 4.869128 6.837480 4.915566 4.421640 3.850923 5.925512 2.456229 6.499229 4.621487 1.410742 5.973684 2.826077 7.913998 5.930891 0.000000 6.305471 4.574049 4.865737 6.844323 4.425009 4.588408 3.849929 5.395775 2.455998 5.909470 5.965187 1.410351 6.052257 2.825567 7.767734 7.022308 0.000000 6.470182 4.238436 7.262039 5.544496 5.073453 3.806349 6.342167 2.456739 6.741428 5.548970 2.829865 6.198866 1.407574 8.032992 7.431516 2.451000 7.094492 0.000000 6.696205 5.205149 4.236113 7.106613 5.075140 5.521822 3.804349 6.753301 2.456495 6.305560 7.475099 2.828019 7.488668 1.407658 7.968308 8.731109 2.450465 8.740410 0.000000 6.249607 5.083498 7.642472 5.698831 5.282509 4.335404 6.710624 2.837182 7.185718 5.589888 2.448310 6.590445 2.445485 8.560983 7.116753 1.414399 7.529888 1.416456 9.301621 0.000000 7.065040 5.338225 5.080567 7.570807 5.285495 5.555018 4.334160 6.557822 2.837323 6.685610 7.215466 2.447444 7.198937 2.445530 8.453539 8.342871 1.414410 8.326449 1.416241 8.846286 0.000000 2.427554 7.064318 5.106245 4.253318 4.794586 6.103392 5.305557 6.473841 6.461050 3.720797 5.829625 7.043838 7.826275 7.288929 1.524392 6.728355 8.277004 8.515048 8.486314 8.033606 8.930445 0.000000 2.422514 3.234438 3.171684 3.275486 1.105517 2.191048 2.169138 2.794068 2.813315 2.142512 2.766771 2.814592 4.160884 4.175672 3.912688 4.108532 4.160774 5.149751 5.178735 5.130388 5.174752 4.635045 0.000000 3.005733 4.070964 4.997469 3.475711 2.649519 2.818569 4.153010 2.195465 4.897245 2.786656 1.095767 4.636290 3.453904 6.296180 4.077988 2.164486 5.870168 3.925429 7.251835 3.433341 7.072939 4.831631 2.179444 0.000000 4.610197 3.236775 4.067819 5.104319 2.653518 2.775928 2.818014 3.385760 2.193768 4.147217 3.817318 1.095474 4.274698 3.451690 6.108610 4.932506 2.163186 5.292715 3.923324 5.572954 3.431958 6.747380 2.234689 3.721467 0.000000 6.122398 2.465707 5.923233 4.844922 4.204272 2.661213 5.086088 2.165007 5.402180 4.919102 3.434225 5.092739 1.094972 6.512123 7.203774 3.920740 5.983331 2.188034 7.227206 3.447835 6.997353 8.445833 4.642479 4.347130 4.477529 0.000000 5.456608 4.604798 2.466285 5.661034 4.204527 4.915943 2.659090 6.356554 2.164744 5.033640 7.084465 3.432360 7.245617 1.094823 6.504112 8.465907 3.920104 8.598816 2.187703 9.142437 3.447506 7.149037 4.642237 6.752674 4.345146 6.997972 0.000000 2.122491 5.968606 4.932170 2.699819 4.146867 5.034668 5.055467 5.202813 6.427222 2.715715 4.657839 6.983013 6.388538 7.438850 1.105105 5.476579 8.357794 7.006723 8.740961 6.610969 9.149875 2.202540 4.303388 3.915459 6.529077 6.999246 7.320407 0.000000 2.115161 5.880672 3.873630 2.707811 4.051334 5.186249 4.400540 5.829258 5.812367 2.677792 5.623635 6.683597 7.059376 6.546581 1.104352 6.704292 8.016729 7.945418 7.901718 7.792512 8.555656 2.201188 4.420568 4.872412 6.509933 7.458295 6.206180 1.791413 0.000000 5.268686 5.839074 7.444616 5.456304 5.051620 4.738722 6.567158 3.447736 7.164992 5.097939 2.174744 6.624345 3.921313 8.586107 5.991612 1.095243 7.653453 3.443510 9.401656 2.179037 8.991536 6.586237 4.585642 2.486051 5.568399 5.015955 9.134267 5.484967 6.880756 0.000000 6.926489 5.125969 5.835164 7.509237 5.054715 5.060760 4.737634 5.601017 3.447228 6.559183 6.075226 2.174596 6.131761 3.920793 8.413828 6.961087 1.095228 7.008813 3.443213 7.387112 2.179288 8.876610 4.644322 6.062924 2.484743 6.125960 5.015312 8.932902 8.768214 7.550898 0.000000 7.518535 4.889228 8.126778 6.438017 6.041510 4.674449 7.224693 3.448418 7.551440 6.536646 3.925103 6.981443 2.173064 8.779814 8.454593 3.443473 7.770227 1.095242 9.416703 2.181346 8.964089 9.576163 6.174955 5.020635 6.126785 2.526082 9.351875 7.998740 8.922409 4.348463 7.628270 0.000000 7.549685 6.101284 4.886932 7.930013 6.042596 6.508302 4.672057 7.787100 3.448023 7.184188 8.539504 3.923305 8.491897 2.172960 8.740791 9.809658 3.443163 9.765846 1.095293 10.367676 2.181279 9.221236 6.200371 8.302797 5.018585 8.166015 2.525333 9.561946 8.581381 10.484756 4.348541 10.411682 0.000000 7.180234 6.155089 8.724060 6.673625 6.351652 5.431017 7.792997 3.932894 8.246208 6.598710 3.440218 7.590768 3.438146 9.624275 7.960184 2.179421 8.465426 2.182249 10.326264 1.095712 9.807277 8.807619 6.146257 4.333983 6.552420 4.356860 10.225877 7.377598 8.680502 2.509172 8.236506 2.513436 11.397087 0.000000 8.124047 6.302934 6.152018 8.659124 6.354704 6.558754 5.429794 7.485127 3.933066 7.770146 8.133578 3.439552 8.035609 3.438354 9.515037 9.190536 2.179527 9.101868 2.182325 9.634786 1.095744 9.937091 6.194282 8.024071 4.332749 7.803593 4.356654 10.218045 9.629901 9.825452 2.509686 9.677442 2.513767 10.552479 0.000000 3.399725 7.962709 5.944639 4.896473 5.783431 7.035578 6.272252 7.371003 7.479256 4.580278 6.708517 8.120381 8.678744 8.247789 2.163115 7.519503 9.359843 9.318114 9.470254 8.801306 9.976457 1.105247 5.697929 5.749075 7.834590 9.297931 8.021146 2.553970 2.549789 7.318472 9.976148 10.358359 10.159957 9.523172 10.985449 0.000000 2.675897 7.170726 4.767380 4.674336 4.838975 6.287153 5.046578 6.846616 6.074209 3.985457 6.314712 6.734463 8.239881 6.745251 2.176342 7.328856 7.879845 9.038485 7.889270 8.638914 8.400940 1.103117 4.649194 5.292019 6.587329 8.788473 6.562686 3.114476 2.546926 7.247390 8.535057 10.108066 8.551122 9.468156 9.375487 1.790425 0.000000 2.688969 7.251437 5.667510 4.676558 4.927487 6.171285 5.634169 6.330434 6.672285 4.018670 5.480593 7.039472 7.681539 7.620853 2.180697 6.233223 8.234039 8.233764 8.736223 7.598063 9.012310 1.103633 4.546266 4.435016 6.614398 8.411063 7.630985 2.551505 3.116599 5.945270 8.711703 9.311124 9.540859 8.297304 9.985425 1.790396 1.790825 0.000000 0.3027092 0.2166990 0.1470604 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11747 LenP2D= 37023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.85D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.659705563507 -994.784211702833 -0.124506139326 -994.911437145203 -0.127225442370 -994.221147128852 0.690290016351 -995.060364813166 -0.839217684314 -995.107396935196 -0.047032122030 -995.109209546595 -0.001812611399 -995.109275644504 -0.000066097909 -995.109294695045 -0.000019050541 -995.109299304550 -0.000004609506 -995.109342042850 -0.000042738300 -995.109342023456 0.000000019394 -995.109342293667 -0.000000270211 -995.109342418605 -0.000000124938 -995.109342436197 -0.000000017592 -995.109342436578 -0.000000000382 -995.109342436678 -0.000000000100 -995.109342436717 -0.000000000039 -995.109342437 18 9.917858709938e+02 -5.756882722524e+03 2.052708631198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60766595e-01 -9.52056458e-01 -2.12542668e+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 8 8 8 8 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 0.012335350 -0.010808115 -0.017028106 0.026357050 -0.003277303 0.035716166 0.001885921 0.039645807 0.019218233 -0.017927702 0.006921135 0.028743238 -0.002879760 -0.002685762 -0.011794356 -0.014396173 -0.002839810 -0.013816883 0.004873067 -0.017459271 -0.003761719 0.027923584 0.038553256 0.006750406 -0.047478250 0.019795709 0.008995309 0.023341480 -0.017681832 -0.009542261 -0.023864669 0.001652136 -0.018894062 0.003540563 -0.022781228 -0.021650830 0.002880765 -0.029369348 0.006099056 0.027946980 0.002387349 0.013643816 -0.019146134 0.026799683 0.000897249 -0.011820831 0.005133146 -0.006946716 -0.001339356 -0.008742338 -0.011938694 0.003455719 -0.012198519 0.003722342 0.010376109 0.002936996 0.007599830 -0.008939621 -0.008458362 -0.005110469 0.009360193 -0.008128950 -0.004509597 0.005650876 -0.003483730 -0.007034462 -0.000894619 -0.000776384 -0.006518538 0.002261547 0.008302089 -0.000040897 -0.007912391 0.001368957 -0.001341540 0.005271397 0.003246974 0.004243901 -0.004474866 0.005000134 0.003226246 -0.004919721 -0.002747482 0.006115140 0.000269849 0.000940869 0.007569342 -0.005381649 0.001618443 -0.003209207 -0.000256956 -0.004015523 -0.005134384 0.000955995 -0.006284421 0.000907472 0.005375045 0.000092104 0.003288875 -0.004148150 -0.004387054 -0.002535243 0.004943288 -0.003950983 -0.001780612 -0.004248196 0.004426854 0.001721487 0.004859652 0.004087089 -0.000929063 -0.003835384 -0.002832315 -0.004940471 0.047478250 0.013078589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.135169162697 -995.135191249848 -0.000022087151 -995.135191216230 0.000000033618 -995.135191301273 -0.000000085043 -995.135191346929 -0.000000045657 -995.135191349812 -0.000000002883 -995.135191349980 -0.000000000168 -995.135191349991 -0.000000000010 -995.135191349979 0.000000000011 -995.135191350 9 9.902731465091e+02 -5.697217312101e+03 2.023987908283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 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 -18.810306 -18.767517 -18.765726 -18.763588 -10.037146 -10.006496 -10.003646 -9.958482 -9.941229 -9.934477 -9.931101 -9.929898 -9.929385 -9.926981 -9.926220 -9.924814 -9.924634 -9.923085 -9.921778 -9.919592 -9.917802 -9.898273 -1.012732 -0.967046 -0.959353 -0.936134 -0.797652 -0.792327 -0.744874 -0.707848 -0.705811 -0.695294 -0.690644 -0.686033 -0.598389 -0.597186 -0.573467 -0.564301 -0.557883 -0.524506 -0.522116 -0.498926 -0.476104 -0.466821 -0.458493 -0.443650 -0.438087 -0.429262 -0.418771 -0.414436 -0.402496 -0.401652 -0.395740 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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 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 -18.81031 -18.76752 -18.76573 -18.76359 -10.03715 -10.00650 -10.00365 -9.95848 -9.94123 -9.93448 -9.93110 -9.92990 -9.92938 -9.92698 -9.92622 -9.92481 -9.92463 -9.92309 -9.92178 -9.91959 -9.91780 -9.89827 -1.01273 -0.96705 -0.95935 -0.93613 -0.79765 -0.79233 -0.74487 -0.70785 -0.70581 -0.69529 -0.69064 -0.68603 -0.59839 -0.59719 -0.57347 -0.56430 -0.55788 -0.52451 -0.52212 -0.49893 -0.47610 -0.46682 -0.45849 -0.44365 -0.43809 -0.42926 -0.41877 -0.41444 -0.40250 -0.40165 -0.39574 -0.39210 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85923 0.95340 0.90005 1.18624 1.05482 1.16727 0.39203 0.24829 0.37293 1.13255 0.85909 0.97902 0.86990 1.09949 1.24620 1.01458 0.32575 0.39976 0.25403 1.13255 0.85912 0.97860 0.86848 1.34921 1.02785 0.98567 0.43448 0.25357 0.29722 1.13255 0.85911 0.97944 0.85484 1.09437 1.21047 1.06786 0.33240 0.41445 0.25192 1.17422 0.81379 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0.82967 -0.03198 0.19802 0.20820 1.17441 0.81413 0.75551 0.53448 0.84747 0.90814 0.85067 0.07579 0.16543 0.10210 1.17441 0.81413 0.75495 0.53685 0.94056 0.84991 0.81623 0.12284 0.08509 0.13781 1.17445 0.81412 0.76007 0.53391 0.85751 0.89022 0.84304 0.16993 0.08940 0.08835 1.17445 0.81412 0.75956 0.53569 0.93473 0.84799 0.80862 0.09920 0.10341 0.14598 1.17421 0.81437 0.72606 0.68291 0.93487 0.90408 0.88266 0.22616 0.17998 0.14868 0.50483 0.22824 0.51740 0.23264 0.51855 0.24573 0.50949 0.21039 0.50993 0.21211 0.51301 0.26014 0.51192 0.24617 0.51533 0.25161 0.51545 0.25271 0.51492 0.24837 0.51515 0.25005 0.51502 0.24886 0.51521 0.25034 0.50703 0.27895 0.50824 0.25519 0.50908 0.26688 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 O O O O 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 -0.266693 -0.180402 -0.186748 -0.197388 -0.449498 0.110138 0.110055 0.316424 0.340225 0.227697 -0.330662 -0.328524 -0.354153 -0.351406 -0.220490 -0.259974 -0.260010 -0.228144 -0.232786 -0.221002 -0.223746 -0.673984 0.266935 0.249958 0.235718 0.280122 0.277962 0.226849 0.241910 0.233063 0.231842 0.236715 0.234802 0.236122 0.234444 0.214024 0.236569 0.224035 0.00000 -4.56488366e-01 -6.95524534e-01 -2.22090261e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1603 -1.7678 -5.6450 6.0280 -103.5210 -112.0594 -135.1756 -0.3608 3.8818 -1.8215 13.3977 4.8592 -18.2569 -0.3608 3.8818 -1.8215 80.8589 3.2914 0.8971 -64.3376 -17.9892 -32.1871 2.8852 -13.0445 -0.9185 19.3082 -4781.8889 -3431.9230 -879.9520 -124.1734 106.1758 -178.8268 -54.3454 57.7711 31.1361 -1313.6986 -1055.2441 -783.8757 99.8754 -3.3374 -60.6684 0 -995.1351913 3.449E-9 1.327E-5 9.9608526,3.6127283,-13.5735808,-0.2682133,2.8860335,-1.3542539 C01 [X(C18H16O4)] -0.4564884 -0.6955245 -2.2209026 @ 0.000010788 -0.000037510 -0.000002582 0.000020014 -0.000003174 0.000036783 -0.000006873 -0.000016723 0.000010928 0.000003611 -0.000005616 0.000000163 -0.000013818 -0.000050880 0.000016418 -0.000030265 0.000033559 -0.000058176 0.000031339 0.000030773 -0.000026426 0.000004028 -0.000019554 0.000002921 0.000010143 -0.000016319 0.000001851 -0.000006900 0.000030478 -0.000000587 0.000010751 0.000010321 0.000011996 -0.000009722 0.000014220 0.000012222 -0.000002401 0.000001736 0.000000907 -0.000005609 0.000005021 -0.000001199 -0.000010052 0.000030253 0.000025286 -0.000004195 -0.000000523 -0.000003281 -0.000002983 -0.000004553 -0.000009202 0.000000668 -0.000000064 0.000003845 -0.000002146 0.000000412 -0.000000859 -0.000004897 0.000003614 -0.000008032 0.000003292 -0.000005239 -0.000000441 0.000002069 -0.000000110 0.000012326 0.000006114 0.000009316 -0.000001897 -0.000006418 0.000000533 -0.000000352 -0.000001094 -0.000002636 -0.000002475 -0.000000424 0.000002144 -0.000002964 0.000003263 -0.000004825 0.000000110 0.000001558 -0.000003413 -0.000006382 0.000001957 -0.000004221 -0.000001523 -0.000004491 0.000001096 0.000000074 0.000000020 -0.000001071 -0.000001470 -0.000001430 -0.000001445 -0.000003428 0.000002379 -0.000002666 -0.000002812 -0.000002550 0.000002321 -0.000000404 -0.000000148 -0.000000153 -0.000003814 0.000000430 0.000002515 0.000002478 0.000001922 0.000000626 0.000000362 0.000002070 0.000001756 -0.000000363 280.19019999999983 AuxInfo=1/0/N:22,15,20,21,16,18,17,19,11,13,12,14,8,9,5,6,7,10,2,3,4,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:38OO1O1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s7;s1s4s5;s8;s9;s8;s9;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078563 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,15,20,21,16,18,17,19,11,13,12,14,8,9,5,6,7,10,2,3,4,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:38OO1O1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s7;s1s4s5;s8;s9;s8;s9;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32504.inp" -scrdir="/scratch/" chk=000078563-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 000078563 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 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 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 (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| 0.000180 0.000054 0.092432 0.028049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.755608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.8210342590 252 592 252 78 78 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 38 38 38 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 0 280.19019999999983 AuxInfo=1/0/N:22,15,20,21,16,18,17,19,11,13,12,14,8,9,5,6,7,10,2,3,4,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:38OO1O1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s7;s1s4s5;s8;s9;s8;s9;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648368 0.000000 3.254786 3.549995 0.000000 2.334668 3.522047 3.278493 0.000000 2.389127 2.441254 2.444118 2.485493 0.000000 3.687379 1.260436 3.476069 2.914511 1.551307 0.000000 3.149205 2.803896 1.260222 3.333421 1.554967 2.570508 0.000000 4.223016 2.413035 4.870532 3.520674 2.616954 1.499287 3.941717 0.000000 4.407286 3.249053 2.411564 4.767767 2.619233 3.242488 1.498038 4.518405 0.000000 1.394331 3.388055 2.727883 1.245872 1.533724 2.530724 2.519908 3.248649 3.905848 0.000000 3.882240 3.708262 5.430463 3.763525 3.010951 2.567681 4.520098 1.421868 5.167543 3.324390 0.000000 4.959282 3.461324 3.704923 5.444040 3.014853 3.304448 2.566717 4.226233 1.420604 4.502653 4.791166 0.000000 5.595404 2.831024 5.958828 4.555803 3.907955 2.501844 5.056601 1.422155 5.471717 4.527860 2.452755 5.071545 0.000000 5.448470 4.263827 2.829530 5.772951 3.908951 4.514424 2.499553 5.863552 1.421723 5.013172 6.578139 2.450749 6.723615 0.000000 1.499249 5.833589 4.198641 2.765315 3.783077 4.942885 4.424804 5.371540 5.765305 2.449738 4.930648 6.428993 6.662382 6.671063 0.000000 5.064503 4.869128 6.837480 4.915566 4.421640 3.850923 5.925511 2.456229 6.499229 4.621487 1.410742 5.973684 2.826078 7.913999 5.930891 0.000000 6.305471 4.574049 4.865738 6.844324 4.425009 4.588408 3.849930 5.395775 2.455998 5.909470 5.965187 1.410351 6.052257 2.825567 7.767735 7.022308 0.000000 6.470182 4.238436 7.262040 5.544496 5.073453 3.806349 6.342167 2.456739 6.741428 5.548970 2.829865 6.198866 1.407574 8.032993 7.431516 2.451000 7.094493 0.000000 6.696205 5.205149 4.236112 7.106612 5.075139 5.521821 3.804349 6.753301 2.456494 6.305559 7.475098 2.828018 7.488667 1.407657 7.968308 8.731109 2.450465 8.740410 0.000000 6.249607 5.083498 7.642473 5.698832 5.282510 4.335405 6.710625 2.837183 7.185719 5.589888 2.448311 6.590446 2.445486 8.560984 7.116754 1.414399 7.529889 1.416457 9.301621 0.000000 7.065040 5.338225 5.080568 7.570807 5.285495 5.555018 4.334160 6.557822 2.837323 6.685610 7.215466 2.447444 7.198937 2.445530 8.453539 8.342871 1.414410 8.326450 1.416242 8.846287 0.000000 2.427554 7.064318 5.106245 4.253318 4.794586 6.103392 5.305556 6.473841 6.461050 3.720796 5.829625 7.043838 7.826275 7.288930 1.524391 6.728355 8.277004 8.515048 8.486313 8.033606 8.930446 0.000000 2.422514 3.234438 3.171685 3.275487 1.105518 2.191048 2.169138 2.794067 2.813314 2.142512 2.766770 2.814591 4.160883 4.175672 3.912689 4.108532 4.160773 5.149751 5.178734 5.130389 5.174751 4.635046 0.000000 3.005733 4.070964 4.997470 3.475711 2.649519 2.818568 4.153010 2.195465 4.897245 2.786656 1.095768 4.636290 3.453904 6.296180 4.077988 2.164487 5.870168 3.925430 7.251835 3.433341 7.072939 4.831631 2.179444 0.000000 4.610196 3.236776 4.067819 5.104319 2.653519 2.775928 2.818014 3.385760 2.193768 4.147217 3.817317 1.095474 4.274698 3.451691 6.108610 4.932506 2.163186 5.292716 3.923323 5.572955 3.431958 6.747380 2.234688 3.721467 0.000000 6.122397 2.465707 5.923233 4.844922 4.204272 2.661213 5.086088 2.165007 5.402179 4.919103 3.434225 5.092739 1.094971 6.512124 7.203775 3.920740 5.983331 2.188033 7.227206 3.447835 6.997353 8.445833 4.642478 4.347130 4.477530 0.000000 5.456608 4.604798 2.466285 5.661034 4.204526 4.915943 2.659090 6.356555 2.164745 5.033640 7.084464 3.432360 7.245617 1.094823 6.504112 8.465908 3.920105 8.598816 2.187703 9.142438 3.447507 7.149037 4.642236 6.752674 4.345146 6.997972 0.000000 2.122490 5.968605 4.932170 2.699818 4.146866 5.034667 5.055466 5.202813 6.427222 2.715715 4.657838 6.983013 6.388538 7.438850 1.105105 5.476578 8.357794 7.006723 8.740960 6.610969 9.149874 2.202540 4.303388 3.915458 6.529077 6.999245 7.320406 0.000000 2.115161 5.880671 3.873630 2.707811 4.051334 5.186248 4.400539 5.829258 5.812367 2.677791 5.623635 6.683597 7.059376 6.546582 1.104352 6.704292 8.016729 7.945418 7.901717 7.792512 8.555656 2.201188 4.420569 4.872412 6.509933 7.458294 6.206179 1.791413 0.000000 5.268685 5.839073 7.444616 5.456304 5.051620 4.738722 6.567157 3.447736 7.164992 5.097939 2.174744 6.624345 3.921313 8.586108 5.991612 1.095243 7.653454 3.443511 9.401656 2.179037 8.991536 6.586237 4.585642 2.486051 5.568399 5.015955 9.134266 5.484966 6.880755 0.000000 6.926489 5.125969 5.835164 7.509237 5.054716 5.060760 4.737634 5.601017 3.447228 6.559183 6.075226 2.174596 6.131761 3.920793 8.413829 6.961088 1.095228 7.008813 3.443213 7.387113 2.179287 8.876610 4.644321 6.062924 2.484743 6.125961 5.015312 8.932902 8.768213 7.550898 0.000000 7.518534 4.889228 8.126779 6.438017 6.041510 4.674449 7.224693 3.448418 7.551439 6.536646 3.925102 6.981443 2.173064 8.779814 8.454593 3.443473 7.770227 1.095241 9.416703 2.181346 8.964089 9.576163 6.174954 5.020635 6.126785 2.526082 9.351876 7.998739 8.922408 4.348463 7.628271 0.000000 7.549686 6.101284 4.886932 7.930013 6.042596 6.508302 4.672058 7.787100 3.448024 7.184189 8.539504 3.923305 8.491897 2.172959 8.740792 9.809659 3.443163 9.765847 1.095293 10.367677 2.181279 9.221237 6.200370 8.302797 5.018585 8.166015 2.525334 9.561946 8.581381 10.484756 4.348541 10.411682 0.000000 7.180234 6.155090 8.724061 6.673626 6.351652 5.431017 7.792998 3.932895 8.246208 6.598710 3.440219 7.590769 3.438146 9.624276 7.960185 2.179422 8.465427 2.182249 10.326264 1.095712 9.807277 8.807620 6.146258 4.333984 6.552421 4.356860 10.225878 7.377598 8.680503 2.509173 8.236507 2.513435 11.397088 0.000000 8.124047 6.302934 6.152018 8.659124 6.354704 6.558754 5.429795 7.485126 3.933066 7.770146 8.133578 3.439552 8.035608 3.438354 9.515037 9.190535 2.179526 9.101868 2.182326 9.634786 1.095744 9.937091 6.194281 8.024070 4.332749 7.803593 4.356654 10.218044 9.629901 9.825451 2.509686 9.677442 2.513767 10.552479 0.000000 3.399725 7.962708 5.944639 4.896472 5.783431 7.035577 6.272251 7.371002 7.479255 4.580278 6.708517 8.120381 8.678744 8.247789 2.163114 7.519503 9.359843 9.318113 9.470253 8.801306 9.976457 1.105246 5.697930 5.749074 7.834590 9.297931 8.021146 2.553970 2.549789 7.318472 9.976147 10.358358 10.159958 9.523172 10.985448 0.000000 2.675898 7.170725 4.767380 4.674336 4.838975 6.287153 5.046578 6.846615 6.074209 3.985457 6.314712 6.734462 8.239881 6.745251 2.176342 7.328856 7.879845 9.038485 7.889269 8.638914 8.400940 1.103118 4.649195 5.292018 6.587328 8.788472 6.562686 3.114475 2.546926 7.247389 8.535057 10.108066 8.551122 9.468157 9.375487 1.790425 0.000000 2.688969 7.251438 5.667511 4.676559 4.927488 6.171285 5.634169 6.330435 6.672286 4.018670 5.480594 7.039473 7.681540 7.620854 2.180697 6.233223 8.234040 8.233765 8.736223 7.598064 9.012311 1.103634 4.546267 4.435017 6.614399 8.411063 7.630985 2.551505 3.116599 5.945270 8.711703 9.311124 9.540860 8.297305 9.985425 1.790395 1.790825 0.000000 C18H16O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,15,20,21,16,18,17,19,11,13,12,14,8,9,5,6,7,10,2,3,4,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:38OO1O1O1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s6;s7;s1s4s5;s8;s9;s8;s9;s1;s11;s12;s13;s14;s16s18;s17s19;s15;s5;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027092 0.2166990 0.1470604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 11747 LenP2D= 37023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.85D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 246 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.707211781200 -994.812826071184 -0.105614289984 -994.930925592815 -0.118099521631 -994.216113509502 0.714812083314 -995.087897816744 -0.871784307242 -995.132397853628 -0.044500036885 -995.134959105026 -0.002561251398 -995.135066842792 -0.000107737766 -995.135090943361 -0.000024100569 -995.135097966531 -0.000007023170 -995.135103384964 -0.000005418433 -995.135103174348 0.000000210617 -995.135103617347 -0.000000442999 -995.135103861149 -0.000000243802 -995.135103877644 -0.000000016495 -995.135103878173 -0.000000000529 -995.135103878369 -0.000000000197 -995.135103878371 -0.000000000002 -995.135103878 18 9.902736556222e+02 -5.697217962848e+03 2.023988169089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227719. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.70D+02 9.82D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.55D+02 2.66D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.52D-01 6.22D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.55D-04 1.35D-03. 88 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.39D-08 1.74D-05. 15 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.34D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.81D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.229 4.728 209.760 18.331 9.811 155.693 430.733 9.448 380.082 60.282 36.060 345.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3573.700S 2017-06-13T09:56:35.000+02:00 -18.81032 -18.76751 -18.76572 -18.76360 -10.03715 -10.00649 -10.00365 -9.95848 -9.94122 -9.93445 -9.93107 -9.92988 -9.92939 -9.92696 -9.92623 -9.92479 -9.92464 -9.92306 -9.92178 -9.91960 -9.91780 -9.89828 -1.01273 -0.96705 -0.95936 -0.93614 -0.79761 -0.79233 -0.74487 -0.70785 -0.70581 -0.69529 -0.69065 -0.68603 -0.59839 -0.59719 -0.57347 -0.56429 -0.55788 -0.52450 -0.52211 -0.49891 -0.47608 -0.46682 -0.45849 -0.44365 -0.43808 -0.42926 -0.41876 -0.41444 -0.40250 -0.40165 -0.39574 -0.39210 -0.38720 -0.37790 -0.37364 -0.36988 -0.35826 -0.35611 -0.34931 -0.34549 -0.33089 -0.32834 -0.32483 -0.32272 -0.31911 -0.31514 -0.31098 -0.30620 -0.26056 -0.24825 -0.24528 -0.24179 -0.23932 -0.23296 -0.21957 -0.21213 -0.10962 -0.10271 -0.06003 -0.05094 -0.04909 -0.02038 -0.01432 0.04736 0.07295 0.07799 0.08943 0.09008 0.09532 0.10357 0.10871 0.11628 0.11944 0.12166 0.12506 0.13413 0.14271 0.14851 0.15214 0.15781 0.15920 0.16484 0.17042 0.17846 0.18660 0.19048 0.19324 0.19783 0.20346 0.20897 0.21002 0.22117 0.22609 0.24536 0.25152 0.25627 0.26242 0.26619 0.26881 0.27084 0.27275 0.27746 0.28298 0.28768 0.29339 0.29801 0.31074 0.31389 0.31629 0.32038 0.33500 0.34086 0.34273 0.34772 0.35217 0.35749 0.36084 0.36389 0.36902 0.37288 0.38105 0.38321 0.39007 0.39378 0.40106 0.40420 0.40959 0.41714 0.42012 0.42238 0.43020 0.43948 0.45237 0.45626 0.46396 0.46969 0.48014 0.49199 0.49584 0.50890 0.52324 0.52913 0.54006 0.55010 0.56301 0.58242 0.58659 0.59500 0.60414 0.60875 0.61250 0.63747 0.64471 0.65681 0.66145 0.69168 0.70661 0.71468 0.71921 0.73737 0.75341 0.77172 0.79782 0.82029 0.83631 0.84272 0.86201 0.87988 0.88856 0.89577 0.90240 0.90919 0.91258 0.92274 0.93749 0.94061 0.95441 0.97613 0.98449 0.99664 1.00828 1.02220 1.03574 1.04622 1.05523 1.06523 1.06859 1.08409 1.09069 1.11804 1.12480 1.13741 1.17687 1.19168 1.20165 1.22345 1.26434 1.27281 1.29913 1.32516 1.36034 1.43474 1.47011 1.49533 1.67257 1.69754 1.74760 1.77664 22.26657 22.36310 22.46614 22.48952 22.50364 22.51323 22.53630 22.54214 22.58598 22.59255 22.61430 22.65571 22.66365 22.67134 22.68416 22.69483 22.75989 22.76639 41.51678 41.53338 41.54934 41.56964 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 O O O O 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 -0.266658 -0.180422 -0.186691 -0.197364 -0.449467 0.109981 0.109918 0.316530 0.340195 0.227626 -0.330502 -0.328430 -0.354118 -0.351427 -0.220273 -0.259986 -0.259935 -0.228171 -0.232766 -0.221016 -0.223798 -0.674016 0.266853 0.249951 0.235713 0.280079 0.277985 0.226786 0.241867 0.233037 0.231825 0.236704 0.234801 0.236105 0.234464 0.214021 0.236572 0.224026 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 O O O O C C C C C C C C C C C C C C C C C C -0.266658 -0.180422 -0.186691 -0.197364 -0.182614 0.109981 0.109918 0.316530 0.340195 0.227626 -0.080550 -0.092717 -0.074040 -0.073442 0.248380 -0.026949 -0.028110 0.008533 0.002035 0.015089 0.010666 0.000604 0.00000 -5.46624475e-01 -5.57319571e-01 -2.23927432e+00 2.48229434e+02 4.72753036e+00 2.09760254e+02 1.83306269e+01 9.81133954e+00 1.55693408e+02 -12.5267 -8.6615 -5.0407 -0.0004 0.0003 0.0008 7.4988 18.8578 31.8210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2821 18.7022 31.6155 37.4857 41.2861 49.5052 76.7984 95.6958 101.4126 142.2420 148.0628 152.9738 184.4813 191.8732 213.0858 254.3439 270.3784 321.6811 325.2889 378.3237 399.6464 399.9490 422.7620 424.9820 456.0227 476.6108 564.0468 583.1095 609.5278 612.3740 614.0345 676.6329 680.7894 694.4071 695.5675 735.1408 765.7329 786.0956 797.5716 809.2357 826.3828 856.2068 859.6407 887.3054 909.1770 945.9997 950.5437 988.3977 988.9063 990.7328 991.6132 994.2450 1004.2116 1010.1720 1012.4844 1025.4901 1028.4736 1030.6130 1088.4228 1088.5549 1098.8155 1114.6948 1135.7076 1174.1190 1174.7953 1190.3880 1191.7084 1200.3039 1231.7602 1249.1913 1260.4006 1272.2310 1320.6492 1323.7847 1356.5281 1388.2358 1388.9923 1399.8715 1435.6165 1436.5488 1463.1110 1473.3606 1479.4653 1479.9310 1485.5992 1570.9223 1573.6160 1596.8340 1599.6894 1611.5585 1613.8032 1652.6578 2996.3454 3013.9984 3027.3688 3073.9351 3092.9835 3109.0927 3128.8130 3128.9488 3136.5196 3136.5661 3148.3368 3148.5355 3159.2736 3160.0836 3170.5317 3170.7745 3.6420 6.1559 5.2702 3.9791 3.7461 2.6647 5.6127 6.6280 8.3785 3.9618 3.9715 4.6925 3.8812 5.3517 4.2835 1.5867 5.3823 7.1044 7.8991 3.9112 2.8065 2.8082 4.0647 3.9550 6.3848 7.0315 8.3778 5.6571 5.4002 6.4044 6.3581 6.1730 6.5036 1.7733 1.9164 3.2367 2.0430 2.4334 1.1074 3.2084 6.3848 1.2551 1.2597 4.3404 6.3471 1.4545 1.5143 4.7236 2.8303 1.8741 2.2669 1.9433 3.5952 1.3680 1.3757 2.3238 2.0779 2.1033 1.6644 1.6124 3.1521 2.2577 1.4713 1.0783 1.0624 1.1307 1.2201 1.6347 2.6570 1.1559 2.7997 2.0936 1.3280 1.3271 1.3650 8.6964 9.0501 1.2629 2.2571 2.2679 1.0401 1.0627 2.1782 2.2136 1.0677 7.3795 7.2821 6.8530 6.9696 6.3762 6.8310 10.7485 1.0358 1.0585 1.0813 1.1062 1.0986 1.1029 1.0853 1.0856 1.0884 1.0884 1.0923 1.0925 1.0960 1.0960 1.1012 1.1010 0.0001 0.0013 0.0031 0.0033 0.0038 0.0038 0.0195 0.0358 0.0508 0.0472 0.0513 0.0647 0.0778 0.1161 0.1146 0.0605 0.2318 0.4331 0.4925 0.3298 0.2641 0.2647 0.4280 0.4209 0.7823 0.9411 1.5704 1.1333 1.1821 1.4150 1.4124 1.6652 1.7759 0.5038 0.5463 1.0306 0.7058 0.8860 0.4150 1.2379 2.5690 0.5421 0.5485 2.0134 3.0912 0.7669 0.8062 2.7189 1.6308 1.0838 1.3133 1.1318 2.1361 0.8225 0.8309 1.4399 1.2950 1.3163 1.1617 1.1257 2.2423 1.6528 1.1181 0.8758 0.8639 0.9440 1.0209 1.3876 2.3751 1.0627 2.6205 1.9965 1.3647 1.3702 1.4799 9.8746 10.2874 1.4582 2.7409 2.7575 1.3119 1.3592 2.8090 2.8565 1.3884 10.7296 10.6243 10.2956 10.5083 9.7568 10.4818 17.2968 5.4791 5.6652 5.8387 6.1583 6.1921 6.2816 6.2595 6.2619 6.3084 6.3090 6.3793 6.3810 6.4450 6.4486 6.5218 6.5218 0.7311 0.9525 2.3231 0.2671 0.1978 1.4695 0.1689 0.1746 1.1069 1.5264 0.5029 0.6475 4.3753 5.9690 0.6840 1.8963 0.8515 9.1734 4.1628 4.5028 0.1516 0.0950 0.4001 0.7823 0.3136 0.6620 35.2772 19.2178 15.6144 1.3561 2.8580 5.5835 10.6601 47.2112 42.6232 7.5541 46.7392 49.0217 3.0985 5.3046 20.4078 1.3987 0.8017 1.2714 51.8310 4.4532 6.6939 2.4541 4.9492 6.4406 33.5343 17.2888 66.9846 2.2187 1.7190 34.4852 5.9065 19.4408 36.3694 1.8464 287.0038 31.6398 8.1639 8.1858 0.8666 47.8207 14.9754 74.4442 67.7245 9.6563 232.6848 284.4230 10.0149 8.6338 2.7474 2.2317 2.1820 23.6116 18.8358 24.6733 12.1917 3.4352 1.0172 1.3640 13.9470 107.9201 96.8509 54.6468 61.7574 8.6731 16.7826 186.4347 20.9127 17.0006 3.2596 3.8148 30.0339 39.0696 4.1662 0.8489 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