Gaussian 09 GINC-KIMIK2064 CBGUSER 000159137 EM64L-G09RevD.01 1-Sep-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 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,11,7,12,13,9,14,15,16,6,5,3,8,10,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s4;s3;s1;s3;s2s4;s5;s5;s5;s8s12;s8s13;s9s10;s7;s11;s17;s18;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29490.inp" -scrdir="/scratch/" chk=000159137.chk nprocshared=4 mem=3GB #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 000159137 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 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 1 1 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 1.0078250 1.0078250 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 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 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 4 8 10 34 6 7 9 6 10 11 12 13 21 17 22 23 14 15 16 24 16 18 25 26 14 27 15 28 29 30 31 19 32 20 33 35 36 37 38 1.3848 1.3611 1.3622 0.9726 1.3949 1.4913 1.3948 1.384 1.3835 1.4911 1.3947 1.3949 1.0869 1.5069 1.0978 1.0981 1.3949 1.3949 1.3948 1.087 1.3948 1.5069 1.0978 1.0982 1.3948 1.0868 1.395 1.0869 1.0866 1.0865 1.0867 1.3378 1.0874 1.3378 1.0874 1.0844 1.0843 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 6 6 7 1 1 6 11 11 12 3 3 4 3 3 3 17 17 22 1 1 14 3 3 16 2 2 4 5 5 5 18 18 25 5 5 14 5 5 15 8 8 12 8 8 13 9 9 10 7 7 19 11 11 20 17 17 35 18 18 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 34 7 9 9 6 10 10 12 13 13 4 21 21 17 22 23 22 23 23 14 15 15 16 24 24 4 16 16 18 25 26 25 26 26 14 27 27 15 28 28 12 29 29 13 30 30 10 31 31 19 32 32 20 33 33 35 36 36 37 38 38 117.6963 108.9972 119.9871 120.0091 120.0038 118.6403 119.7338 121.6258 119.9995 119.9968 120.0036 119.171 119.9821 120.8442 113.0508 109.7924 109.5594 108.3861 110.731 105.0019 119.9826 120.0206 119.9968 120.001 120.739 119.2599 121.3335 119.4725 119.194 113.0509 109.8 109.5502 108.3869 110.7218 105.0129 119.9992 120.7495 119.2512 120.0001 120.7193 119.2804 120.0065 120.3165 119.677 119.9938 121.6487 118.348 119.999 119.2384 120.7627 124.2026 117.3381 118.4522 124.2082 117.3387 118.4458 120.4449 121.5026 118.0524 120.4456 121.5063 118.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 34 34 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 10 10 1 1 6 6 12 12 12 13 13 13 11 11 13 13 11 11 12 12 3 3 22 22 23 23 1 1 15 15 1 1 14 14 3 3 24 24 2 2 4 4 5 5 25 25 26 26 5 5 27 27 5 5 28 28 7 7 32 32 11 11 33 33 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 4 4 8 8 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 6 10 14 15 4 16 4 21 4 21 17 22 23 17 22 23 16 24 16 24 3 21 3 21 2 16 2 16 18 25 26 18 25 26 14 27 14 27 15 28 15 28 19 32 19 32 19 32 12 29 12 29 13 30 13 30 10 31 10 31 9 31 9 31 20 33 20 33 20 33 8 29 8 29 8 30 8 30 35 36 35 36 37 38 37 38 -60.059 120.0063 135.0051 -45.0213 -179.9394 0.106 -179.9701 0.6316 0.0057 -179.3926 90.0007 -148.8385 -34.0161 -89.9751 31.1857 146.0081 -0.0033 -179.9062 179.9725 0.0696 -179.9501 -0.5571 -0.0166 179.3764 0.0027 179.9575 -179.9301 0.0247 -90.0118 31.1555 145.9901 90.0012 -148.8315 -33.9968 -179.985 0.1129 0.002 -179.9002 179.9918 0.1528 0.0049 -179.8342 -117.5517 63.437 120.4951 -58.5163 5.8205 -173.1908 179.9873 -0.079 0.0137 179.9474 -179.9805 -1.1212 -0.0069 178.8524 0.0114 -179.9812 179.9158 -0.0768 179.9338 -0.0737 -0.0218 179.9707 -117.5531 63.4487 120.4833 -58.5149 5.8001 -173.1981 -0.0112 -179.9454 179.8923 -0.0418 -0.0024 -178.899 179.8389 0.9423 -179.5215 0.585 -0.5203 179.5862 -179.52 0.5853 -0.5321 179.5732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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= 12246 NPrTT= 62602 LenC2= 10719 LenP2D= 34071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.70D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00101 0.00134 0.00352 0.00582 0.01473 0.01608 0.01639 0.01651 0.01674 0.02087 0.02136 0.02155 0.02157 0.02158 0.02159 0.02167 0.02169 0.02174 0.02180 0.02185 0.02206 0.02225 0.02235 0.02360 0.02489 0.02570 0.02883 0.02950 0.02982 0.03124 0.04845 0.05032 0.06409 0.06503 0.10221 0.10243 0.13437 0.13639 0.15256 0.15691 0.15965 0.15978 0.15991 0.15996 0.15999 0.16000 0.16008 0.16011 0.16015 0.16037 0.16240 0.16349 0.20728 0.21778 0.21909 0.21959 0.22070 0.22363 0.22589 0.23231 0.23776 0.23891 0.24369 0.24636 0.24924 0.25388 0.26116 0.29756 0.31527 0.31680 0.33378 0.33885 0.33906 0.34046 0.34150 0.34308 0.35115 0.35137 0.35176 0.35186 0.35201 0.35207 0.35267 0.35317 0.35443 0.35464 0.35476 0.35528 0.35995 0.40995 0.42340 0.42539 0.43140 0.43371 0.46333 0.46505 0.46593 0.46772 0.47160 0.47813 0.48453 0.50159 0.52536 0.52814 0.53947 0.57728 0.59181 RFO step: Lambda=-4.79082390D-09. 1 2 0.00076536 0.00000045 0.00000028 0.00000008 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 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 2.67076 2.67796 2.64967 1.87047 2.67802 2.89139 2.67538 2.66279 2.68500 2.89181 2.68037 2.67971 2.07090 2.86885 2.09552 2.09483 2.66811 2.67229 2.66846 2.07139 2.67247 2.86887 2.09586 2.09523 2.66489 2.07295 2.66718 2.07199 2.06730 2.06790 2.07509 2.56373 2.08030 2.56425 2.08037 2.07052 2.07413 2.07081 2.07417 2.10483 1.92362 2.10512 2.06494 2.11259 2.13170 2.04892 2.09879 2.11018 2.11176 2.06089 2.11425 2.09197 2.07696 1.98718 1.89284 1.91736 1.90696 1.89776 1.85732 2.01645 2.16043 2.10491 2.11015 2.08937 2.08365 2.05424 2.15452 2.07441 1.98751 1.89423 1.91930 1.90393 1.89795 1.85638 2.11767 2.08566 2.07986 2.12055 2.08000 2.08264 2.08347 2.07575 2.12396 2.07888 2.10226 2.10200 2.10377 2.09296 2.08643 2.18058 2.01856 2.08405 2.18192 2.01710 2.08416 2.12335 2.12143 2.03841 2.12375 2.12078 2.03865 -0.95040 2.28429 2.81008 -0.38817 3.13389 -0.01222 3.11021 -0.02887 0.00352 -3.13556 0.80823 2.93503 -1.32480 -2.36922 -0.24243 1.78093 0.00478 -3.14015 -3.10176 0.03650 -3.05426 0.08484 -0.00836 3.13074 -0.09074 3.05515 -3.14108 0.00481 -2.37004 -0.24590 1.77818 0.80057 2.92471 -1.33440 -3.11314 0.02948 0.00026 -3.14031 3.11117 -0.02839 -0.00220 3.14142 -2.16157 0.97945 2.00265 -1.13952 -0.01777 3.12324 3.08932 -0.04775 0.00243 -3.13464 -3.08650 0.04579 -0.00430 3.12799 -0.00830 3.14152 3.13662 0.00325 -3.13363 -0.00022 0.00340 3.13681 -2.17801 0.96535 1.98642 -1.15341 -0.03134 3.11202 -0.00039 3.13655 3.14019 -0.00606 0.00422 -3.12808 -3.13942 0.01148 -3.13119 0.01012 0.01100 -3.13087 -3.12575 0.01209 0.01401 -3.13133 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 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 0.00001 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0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00033 0.00034 -0.00033 -0.00038 -0.00009 -0.00011 -0.00007 -0.00007 -0.00003 -0.00002 0.00009 0.00012 0.00011 0.00004 0.00007 0.00007 0.00002 0.00002 0.00006 0.00006 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00057 -0.00055 -0.00059 -0.00053 -0.00050 -0.00054 0.00007 0.00008 0.00002 0.00003 -0.00008 -0.00004 -0.00003 0.00001 0.00033 0.00038 0.00033 0.00038 0.00030 0.00035 -0.00007 -0.00007 -0.00002 -0.00002 0.00006 0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00020 -0.00001 -0.00022 -0.00004 -0.00020 -0.00001 0.00000 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0.00004 -0.00013 -0.00016 -0.00002 -0.00004 -0.00002 -0.00004 0.00114 0.00117 0.00120 0.00114 0.00117 0.00121 0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00009 0.00002 0.00004 -0.00007 -0.00005 -0.00003 0.00000 -0.00033 -0.00031 -0.00036 -0.00029 -0.00028 -0.00032 0.00005 0.00006 0.00002 0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00029 0.00032 0.00029 0.00032 0.00025 0.00028 -0.00007 -0.00005 -0.00004 -0.00002 0.00007 0.00005 0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00070 -0.00048 -0.00074 -0.00052 -0.00067 -0.00045 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00007 -0.00012 0.00004 -0.00015 0.00026 0.00015 0.00004 -0.00008 2.67076 2.67787 2.64967 1.87047 2.67803 2.89140 2.67536 2.66277 2.68503 2.89177 2.68035 2.67975 2.07090 2.86886 2.09551 2.09482 2.66809 2.67233 2.66848 2.07140 2.67245 2.86888 2.09587 2.09523 2.66491 2.07295 2.66714 2.07199 2.06730 2.06791 2.07509 2.56373 2.08030 2.56424 2.08037 2.07052 2.07413 2.07081 2.07418 2.10489 1.92361 2.10513 2.06494 2.11257 2.13171 2.04889 2.09882 2.11019 2.11177 2.06088 2.11423 2.09197 2.07698 1.98715 1.89283 1.91736 1.90701 1.89772 1.85735 2.01648 2.16042 2.10488 2.11017 2.08937 2.08364 2.05422 2.15455 2.07441 1.98755 1.89425 1.91929 1.90391 1.89794 1.85634 2.11768 2.08568 2.07982 2.12055 2.07996 2.08267 2.08347 2.07578 2.12393 2.07890 2.10221 2.10204 2.10376 2.09294 2.08646 2.18055 2.01859 2.08404 2.18194 2.01708 2.08417 2.12336 2.12143 2.03839 2.12374 2.12080 2.03863 -0.95059 2.28415 2.81015 -0.38813 3.13376 -0.01238 3.11020 -0.02890 0.00350 -3.13560 0.80937 2.93619 -1.32360 -2.36808 -0.24125 1.78214 0.00478 -3.14016 -3.10176 0.03648 -3.05419 0.08494 -0.00834 3.13078 -0.09081 3.05510 -3.14110 0.00481 -2.37037 -0.24621 1.77782 0.80028 2.92444 -1.33472 -3.11308 0.02954 0.00028 -3.14028 3.11111 -0.02841 -0.00223 3.14144 -2.16128 0.97977 2.00294 -1.13920 -0.01753 3.12352 3.08925 -0.04781 0.00239 -3.13466 -3.08643 0.04585 -0.00427 3.12801 -0.00828 3.14153 3.13666 0.00328 -3.13362 -0.00021 0.00339 3.13680 -2.17870 0.96487 1.98568 -1.15393 -0.03201 3.11157 -0.00038 3.13655 3.14019 -0.00607 0.00421 -3.12806 -3.13946 0.01145 -3.13112 0.01000 0.01103 -3.13103 -3.12549 0.01224 0.01405 -3.13141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.004376 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350350e-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 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 4 8 10 34 6 7 9 6 10 11 12 13 21 17 22 23 14 15 16 24 16 18 25 26 14 27 15 28 29 30 31 19 32 20 33 35 36 37 38 1.4133 1.4171 1.4021 0.9898 1.4171 1.5301 1.4157 1.4091 1.4208 1.5303 1.4184 1.418 1.0959 1.5181 1.1089 1.1085 1.4119 1.4141 1.4121 1.0961 1.4142 1.5181 1.1091 1.1087 1.4102 1.097 1.4114 1.0964 1.094 1.0943 1.0981 1.3567 1.1008 1.3569 1.1009 1.0957 1.0976 1.0958 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 6 6 7 1 1 6 11 11 12 3 3 4 3 3 3 17 17 22 1 1 14 3 3 16 2 2 4 5 5 5 18 18 25 5 5 14 5 5 15 8 8 12 8 8 13 9 9 10 7 7 19 11 11 20 17 17 35 18 18 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 34 7 9 9 6 10 10 12 13 13 4 21 21 17 22 23 22 23 23 14 15 15 16 24 24 4 16 16 18 25 26 25 26 26 14 27 27 15 28 28 12 29 29 13 30 30 10 31 31 19 32 32 20 33 33 35 36 36 37 38 38 120.5978 110.2153 120.6145 118.3123 121.0424 122.1374 117.3943 120.2521 120.9046 120.9952 118.0802 121.1378 119.8611 119.001 113.857 108.4518 109.8564 109.2607 108.7338 106.4167 115.534 123.7836 120.6023 120.9029 119.7122 119.3846 117.6992 123.4451 118.8552 113.8757 108.5312 109.9677 109.0873 108.7443 106.3627 121.3338 119.4993 119.1669 121.4986 119.1751 119.3262 119.3738 118.9316 121.6941 119.1109 120.4509 120.436 120.5372 119.9176 119.5435 124.9381 115.6547 119.4071 125.0149 115.5712 119.4139 121.659 121.5489 116.792 121.6817 121.5118 116.8061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 4 4 34 34 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 10 10 1 1 6 6 12 12 12 13 13 13 11 11 13 13 11 11 12 12 3 3 22 22 23 23 1 1 15 15 1 1 14 14 3 3 24 24 2 2 4 4 5 5 25 25 26 26 5 5 27 27 5 5 28 28 7 7 32 32 11 11 33 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 4 4 8 8 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 6 10 14 15 4 16 4 21 4 21 17 22 23 17 22 23 16 24 16 24 3 21 3 21 2 16 2 16 18 25 26 18 25 26 14 27 14 27 15 28 15 28 19 32 19 32 19 32 12 29 12 29 13 30 13 30 10 31 10 31 9 31 9 31 20 33 20 33 20 33 8 29 8 29 8 30 8 30 35 36 35 36 37 38 37 -54.454 130.8801 161.0056 -22.2406 179.5585 -0.7001 178.2022 -1.6539 0.2017 -179.6544 46.3084 168.1646 -75.9057 -135.7462 -13.8899 102.0398 0.274 -179.9173 -177.7176 2.0911 -174.9961 4.8611 -0.4792 179.3781 -5.1992 175.0472 -179.9706 0.2758 -135.7934 -14.0889 101.882 45.8694 167.5738 -76.4552 -178.3696 1.689 0.0149 -179.9265 178.2567 -1.6267 -0.1262 179.9904 -123.8488 56.1182 114.7434 -65.2896 -1.0184 178.9487 177.0048 -2.7361 0.1393 -179.6015 -176.8432 2.6238 -0.2465 179.2205 -0.4753 179.9956 179.7153 0.1862 -179.5435 -0.0127 0.195 179.7259 -124.7906 55.3105 113.8135 -66.0855 -1.7955 178.3056 -0.0222 179.7112 179.9195 -0.3471 0.2415 -179.2256 -179.8753 0.6577 -179.404 0.58 0.6301 -179.3859 -179.0925 0.6926 0.8029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,11,7,12,13,9,14,15,16,6,5,3,8,10,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s4;s3;s1;s3;s2s4;s5;s5;s5;s8s12;s8s13;s9s10;s7;s11;s17;s18;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778988 0.000000 3.655258 4.151820 0.000000 1.384785 2.393722 2.396458 0.000000 4.150840 6.261201 6.275911 4.949123 0.000000 2.381232 3.663873 1.394878 1.383986 5.133382 0.000000 4.880876 5.643131 1.491315 3.764827 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5.348610 5.587488 5.077970 5.014703 2.502825 4.337988 0.000000 4.594287 2.736867 3.451540 3.437390 8.306208 3.911411 4.742360 5.717536 2.178653 2.176521 9.755762 8.134017 7.283897 6.946410 5.917479 1.098091 5.862413 10.281462 7.083797 10.987244 5.007193 4.721716 5.266924 2.497609 10.439458 10.005331 9.082498 7.692697 7.093617 5.218014 0.000000 5.431173 6.504695 2.867994 4.496717 6.526140 3.298258 2.227933 5.380920 3.881642 5.214304 7.540566 7.033972 5.346088 6.546162 4.667231 4.946918 1.100847 7.178270 2.125806 7.686082 3.158393 2.604640 3.113848 4.172942 8.322176 8.143823 8.033446 5.224991 7.244731 3.925527 5.834398 0.000000 6.529146 8.891859 7.923350 7.138938 2.861600 6.879234 8.103100 5.184300 9.052319 8.389883 2.226985 3.878969 3.287879 4.940169 4.489775 9.261473 7.021095 1.100882 6.692796 2.126151 6.050749 9.003378 8.477955 9.918148 2.606059 3.113448 4.173301 3.135406 5.839364 5.144064 10.251116 6.732518 0.000000 3.708301 0.989809 4.721404 3.250303 7.393677 4.426556 6.233147 4.834948 3.937991 1.976077 8.833698 7.013827 6.629061 5.808790 5.332116 2.536101 7.116510 9.669163 8.200152 10.441920 5.378746 6.542073 6.694616 4.652900 9.412596 8.945526 7.841509 7.223275 5.811986 4.963042 2.368993 7.039017 9.807623 0.000000 6.515886 8.253972 4.558553 5.933236 6.761925 4.627276 3.547722 6.211163 5.852099 6.986130 7.526421 7.234141 5.943433 6.994063 5.637691 6.937492 2.145092 6.890057 1.095671 7.479613 3.924487 4.146867 3.745054 6.187110 8.102004 8.357820 8.039028 5.857989 7.640381 5.312695 7.925762 2.472437 6.121945 8.934049 0.000000 6.232251 7.879201 3.982222 5.562959 7.417629 4.186971 2.817408 6.272739 5.279575 6.562781 8.400651 7.549065 6.699367 7.022786 6.093576 6.429161 2.145568 8.023962 1.097583 8.819999 3.554025 3.521462 2.457895 5.575509 8.852041 9.287816 8.305515 6.886835 7.429111 5.818782 7.408954 3.113955 7.230729 8.525583 1.867974 0.000000 8.329799 10.337362 9.380419 8.780971 4.565418 8.521876 9.495109 6.983414 10.390539 9.867425 3.548822 5.858454 4.646561 6.949715 5.956420 10.615546 8.268481 2.145702 8.046890 1.095824 7.831067 10.224709 10.055811 11.150500 4.140291 3.747207 6.186022 3.938918 7.943453 6.342475 11.515999 7.708936 2.473305 11.160274 7.301587 8.782407 0.000000 7.942340 9.730844 9.565572 8.551109 3.993254 8.592652 9.966418 6.569896 10.412153 9.504631 2.818591 5.288194 4.217745 6.448263 5.597390 10.389201 8.927792 2.145450 8.931783 1.097604 8.050916 10.705752 10.591020 11.245858 3.512512 2.460207 5.571969 3.584602 7.432349 6.074050 11.204862 8.315230 3.114022 10.519993 8.353275 9.687083 1.868263 0.000000 0.4499419 0.1798505 0.1405628 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= 228 228 228 228 228 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 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= 12246 NPrTT= 62602 LenC2= 10536 LenP2D= 33315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.587025582658 -845.703228798214 -0.116203215556 -845.888413376626 -0.185184578412 -845.484577417410 0.403835959216 -845.903034117793 -0.418456700382 -845.947916011611 -0.044881893818 -845.948492545497 -0.000576533886 -845.948512328489 -0.000019782993 -845.948514477958 -0.000002149468 -845.948552251926 -0.000037773968 -845.948552600271 -0.000000348346 -845.948552591675 0.000000008597 -845.948552786674 -0.000000194999 -845.948552798222 -0.000000011548 -845.948552798787 -0.000000000566 -845.948552798849 -0.000000000062 -845.948552798862 -0.000000000012 -845.948552799 17 8.430218258158e+02 -4.813592613383e+03 1.702789083486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.28416771e-01 5.45118167e-01 -5.73646458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 1 1 -0.019272874 -0.031160760 0.020350129 0.019354613 -0.027710696 0.002272931 -0.002741504 0.008656028 0.003558560 0.013758704 -0.000609805 0.006325091 0.011226350 0.001706293 -0.000480356 -0.005422725 0.009452561 0.001449273 -0.004688372 0.011882762 0.007234356 0.019891299 0.009475765 -0.006214140 -0.007271271 -0.002406458 -0.007534362 -0.017970992 0.004482759 -0.008596758 0.014638780 0.000177461 -0.002696932 -0.002681895 -0.002991417 0.005430537 -0.006512090 -0.000677094 -0.004151459 -0.001645330 -0.005560191 0.015138116 0.001179335 0.004024047 -0.016099137 -0.008736870 0.009515124 -0.001734819 -0.007291209 -0.004327060 0.001751992 0.000337808 -0.008454450 0.003102466 0.009085590 0.007919928 0.000902440 0.002805516 0.010247321 -0.006560813 0.005160512 -0.000108036 0.002384965 -0.007601593 0.001252325 -0.001132341 0.004901767 0.003380799 0.003652931 -0.004176096 0.004442214 -0.000669505 0.004140783 -0.003597406 0.005617456 0.001825900 0.003164683 -0.006030218 0.005335900 -0.000165395 0.003510593 0.002822742 0.002163095 -0.005095353 -0.004469441 -0.002418114 0.004324502 -0.007156646 -0.000992150 -0.001372656 -0.004551675 -0.004928677 -0.005009074 -0.004035791 -0.002583260 -0.008052531 -0.003113101 0.000156657 0.008871134 -0.009444971 -0.007226685 -0.009460477 0.005416514 0.005569830 -0.003064051 0.004045466 0.000870994 0.007421552 0.001344653 0.008228801 -0.000978125 0.001512213 -0.000851794 -0.008365916 0.031160760 0.008098851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.971314555770 -845.971338624492 -0.000024068722 -845.971338426851 0.000000197641 -845.971338707433 -0.000000280582 -845.971338726375 -0.000000018942 -845.971338728302 -0.000000001927 -845.971338728622 -0.000000000319 -845.971338728674 -0.000000000053 -845.971338728634 0.000000000040 -845.971338729 9 8.416146639950e+02 -4.741473775149e+03 1.667632020471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13226 0.85941 0.93904 0.91028 0.96090 1.22559 1.26475 0.16728 0.39387 0.43610 1.13232 0.85941 0.95166 0.89715 1.17527 1.01836 1.25643 0.37743 0.27424 0.45662 1.17439 0.81403 0.75339 0.39355 0.88441 0.88764 0.80956 -0.23537 -0.12198 0.08333 1.17437 0.81396 0.76599 0.32470 0.79580 0.91232 0.84549 0.01388 0.01810 0.10017 1.17440 0.81405 0.75392 0.39831 0.89074 0.82412 0.86547 -0.14734 0.05742 -0.13098 1.17432 0.81395 0.74639 0.56845 0.91095 0.90571 0.81816 0.18170 0.12389 0.25845 1.17424 0.81415 0.72365 0.70650 0.89681 0.86223 0.93128 0.17487 0.11224 0.23754 1.17447 0.81402 0.77579 0.32422 0.76270 0.85615 0.90765 -0.05876 0.11892 -0.00850 1.17438 0.81405 0.74877 0.57100 0.90112 0.90365 0.81053 0.18964 0.14267 0.21777 1.17441 0.81394 0.76934 0.35106 0.92961 0.76433 0.84905 0.06311 0.02275 0.15653 1.17424 0.81416 0.72391 0.70319 0.87634 0.87692 0.93644 0.13712 0.12042 0.26053 1.17440 0.81405 0.75123 0.56102 0.92188 0.81875 0.86956 0.15446 0.20003 0.16744 1.17439 0.81400 0.75023 0.56945 0.91004 0.82623 0.87560 0.02935 0.21949 0.20053 1.17434 0.81409 0.74877 0.54941 0.91005 0.84118 0.87784 0.04548 0.22370 0.19501 1.17432 0.81409 0.74864 0.52579 0.93396 0.83668 0.86448 0.09507 0.19467 0.15456 1.17432 0.81413 0.74463 0.53126 0.88293 0.91695 0.83441 0.09962 0.09538 0.24583 1.17451 0.81413 0.76269 0.44433 0.83129 0.81159 0.91878 0.06919 0.11560 0.08331 1.17452 0.81413 0.76317 0.44449 0.78132 0.89011 0.88861 0.17854 0.00760 0.08175 1.17446 0.81430 0.75555 0.58907 0.86406 0.83007 0.91363 0.24253 0.22130 0.17946 1.17446 0.81431 0.75486 0.58815 0.79090 0.93278 0.88514 0.24964 0.23728 0.16333 0.51004 0.20828 0.51006 0.27615 0.50939 0.26526 0.51588 0.25084 0.50990 0.27706 0.50935 0.26842 0.51633 0.25228 0.51411 0.24504 0.51189 0.23279 0.51285 0.23004 0.51309 0.26825 0.51459 0.25476 0.51455 0.25480 0.48540 0.15912 0.51263 0.27084 0.51261 0.26820 0.51284 0.27254 0.51270 0.26910 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 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 H H -0.289479 -0.398905 0.557046 0.235210 0.499905 -0.501985 -0.633515 0.333333 -0.473584 0.105873 -0.623270 -0.432827 -0.369316 -0.379873 -0.342253 -0.339460 -0.025426 -0.024237 -0.584425 -0.590849 0.281684 0.213789 0.225350 0.233277 0.213040 0.222224 0.231399 0.240856 0.255325 0.257110 0.218661 0.230648 0.230652 0.355485 0.216532 0.219183 0.214619 0.218199 0.00000 -6.69011032e-01 3.71303544e-01 -4.95907310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7005 0.9438 -1.2605 2.3175 -99.6966 -116.1863 -113.7638 3.9974 7.0867 3.3301 10.1856 -6.3041 -3.8815 3.9974 7.0867 3.3301 -87.9497 -48.2747 9.8509 -21.7391 -55.8129 -31.8381 -0.4355 -16.5196 -5.6045 -31.2525 -7146.5257 -2662.8317 -599.5349 56.7881 210.6401 254.6834 56.0838 79.9164 -1.1498 -1504.0680 -1231.3242 -483.7740 48.9902 98.1623 8.4344 0 -845.9713387 4.641E-9 6.626E-6 7.5727499,-4.6869247,-2.8858252,2.971932,5.2688153,2.475855 C01 [X(C18H18O2)] -0.669011 0.3713035 -0.4959073 @ 0.000021656 0.000012979 -0.000009837 0.000002944 -0.000000296 0.000000957 0.000013722 -0.000009681 0.000003576 -0.000004898 0.000005690 0.000005406 0.000009146 -0.000001941 0.000006018 0.000005113 -0.000005137 0.000003579 -0.000007515 0.000013045 -0.000004676 -0.000026506 -0.000018724 0.000018899 -0.000003738 0.000007309 -0.000001089 0.000000115 -0.000004012 0.000005852 -0.000007795 0.000002423 0.000003952 0.000009845 0.000005838 -0.000004264 -0.000017688 0.000000951 -0.000003486 -0.000007108 0.000002675 -0.000001003 0.000016472 0.000007764 -0.000007189 0.000002065 -0.000010157 0.000001164 -0.000003018 -0.000008051 -0.000006335 -0.000003465 0.000000611 -0.000010776 0.000005012 -0.000006895 -0.000001172 -0.000002581 -0.000002955 0.000002558 -0.000003634 0.000003083 -0.000000951 -0.000001294 -0.000005876 -0.000001230 0.000000517 0.000001666 -0.000001765 -0.000000278 -0.000002115 -0.000000003 0.000006115 0.000000108 -0.000001144 -0.000000581 -0.000001885 0.000002705 -0.000001029 0.000002080 0.000003665 0.000002700 -0.000002233 0.000000280 0.000003327 0.000003115 0.000004008 -0.000002604 -0.000003188 0.000001736 -0.000001336 0.000001273 0.000002829 -0.000001415 0.000005470 -0.000002846 -0.000001612 0.000000935 -0.000001690 -0.000001052 -0.000001504 0.000008092 -0.000001870 0.000003374 -0.000004722 -0.000001696 0.000005861 -0.000005014 0.000003025 -0.000001196 -0.000002552 0.000000939 -0.000000403 -0.000003530 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,11,7,12,13,9,14,15,16,6,5,3,8,10,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s4;s3;s1;s3;s2s4;s5;s5;s5;s8s12;s8s13;s9s10;s7;s11;s17;s18;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000159137 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,18,17,11,7,12,13,9,14,15,16,6,5,3,8,10,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s4;s3;s1;s3;s2s4;s5;s5;s5;s8s12;s8s13;s9s10;s7;s11;s17;s18;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30787.inp" -scrdir="/scratch/" chk=000159137-Freq.chk nprocshared=4 mem=3GB #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 000159137 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000035 0.000010 0.088557 0.028028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.075694e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.2557662739 236 552 236 71 71 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,11,7,12,13,9,14,15,16,6,5,3,8,10,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s4;s3;s1;s3;s2s4;s5;s5;s5;s8s12;s8s13;s9s10;s7;s11;s17;s18;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.725266 0.000000 3.764198 4.258755 0.000000 1.413304 2.415968 2.461502 0.000000 4.253934 6.470867 6.716896 5.175917 0.000000 2.470157 3.713127 1.417146 1.409085 5.445133 0.000000 5.028669 5.788097 1.530060 3.862482 7.416893 2.560831 0.000000 1.417114 3.860732 4.459312 2.458564 2.840404 3.088348 5.512357 0.000000 4.227625 3.758959 1.415747 2.817529 7.587337 2.432230 2.565053 5.149771 0.000000 2.421593 1.402146 2.857771 1.420843 6.283738 2.453903 4.387356 3.587277 2.454244 0.000000 5.782961 7.934106 8.096076 6.684048 1.530280 6.876740 8.672817 4.370391 9.003571 7.776146 0.000000 3.694869 6.054677 6.701740 4.877182 1.418392 5.318941 7.515491 2.436264 7.537513 5.993598 2.565777 0.000000 3.762076 5.754194 5.677891 4.360601 1.418041 4.533805 6.385028 2.435942 6.500170 5.408637 2.566622 2.432319 0.000000 2.393026 4.831899 5.700884 3.683671 2.465933 4.289571 6.662063 1.411900 6.443608 4.774699 3.868695 1.410202 2.819595 0.000000 2.497312 4.444953 4.440512 2.959283 2.468672 3.256297 5.342346 1.414115 5.179486 4.007960 3.871580 2.823529 1.411411 2.454795 0.000000 3.713225 2.480268 2.460043 2.440946 7.405466 2.813329 3.865953 4.804614 1.412088 1.414209 8.867029 7.239841 6.390060 6.062770 5.006492 0.000000 5.349098 6.556842 2.554360 4.407911 6.794730 3.047681 1.518129 5.439080 3.751300 5.204940 7.878823 7.115920 5.749896 6.521923 4.981973 4.925350 0.000000 6.587322 8.780745 8.261797 7.266280 2.554826 7.185163 8.594963 5.187911 9.276771 8.418696 1.518141 3.753137 3.052932 4.928488 4.416366 9.350296 7.576963 0.000000 5.972941 7.558773 3.663284 5.255837 6.908193 3.879482 2.550351 5.897309 4.961477 6.240198 7.858241 7.215750 6.050571 6.765033 5.494898 6.103320 1.356669 7.413986 0.000000 7.618336 9.608916 9.052160 8.189702 3.670371 8.086685 9.333760 6.237058 10.009592 9.252653 2.551487 4.967682 3.899829 6.115796 5.279273 10.104224 8.226523 1.356942 8.105801 0.000000 2.704252 4.579034 2.180763 2.164203 4.903599 1.095874 2.766538 2.910407 3.430007 3.439933 6.268289 4.802531 4.111453 3.926858 3.036172 3.909103 2.799584 6.475641 3.284261 7.441555 0.000000 5.888712 6.247249 2.155171 4.612207 8.348163 3.446649 1.108900 6.434688 2.630283 4.860154 9.585196 8.509827 7.233014 7.649593 6.184279 4.038006 2.155227 9.461910 3.222977 10.109159 3.814135 0.000000 5.320112 6.228385 2.173052 4.266320 7.842587 2.977094 1.108534 5.881001 3.168274 4.857801 9.110707 7.790121 6.955341 6.887230 5.918647 4.400811 2.148152 9.059918 2.651913 9.895520 3.020578 1.775762 0.000000 5.323343 4.646721 2.178114 3.913620 8.594189 3.429493 2.771688 6.227813 1.096135 3.441431 9.977411 8.601136 7.456780 7.530015 6.177256 2.171280 4.043801 10.166081 5.276376 10.836275 4.342507 2.382329 3.350308 0.000000 6.213825 8.485712 8.743802 7.243688 2.156530 7.460765 9.310233 4.841519 9.691012 8.379520 1.109079 2.631176 3.450773 4.036831 4.620247 9.534136 8.551405 2.153138 8.422305 3.216628 6.790867 10.277732 9.642126 10.694731 0.000000 6.225054 8.101962 8.658998 7.131892 2.174830 7.464215 9.335081 4.847637 9.444710 8.085561 1.108747 3.169425 2.989198 4.408075 4.280760 9.194271 8.580987 2.148458 8.679830 2.653955 6.977655 10.193526 9.853616 10.412750 1.775450 0.000000 4.559709 6.889322 7.678413 5.820721 2.178867 6.278855 8.461724 3.426963 8.526954 6.919675 2.767997 1.096958 3.429563 2.167901 3.920463 8.202391 8.059322 4.042615 8.053374 5.274524 5.719571 9.484396 8.654692 9.598801 2.379142 3.343723 0.000000 4.659426 6.416855 6.033339 5.040381 2.174606 5.066081 6.605008 3.428251 6.840710 6.002557 2.763585 3.426962 1.096448 3.916041 2.170298 6.832087 5.800522 2.794237 6.109180 3.299733 4.664508 7.359551 7.280554 7.709051 3.809766 3.027089 4.337522 0.000000 2.572651 4.858094 6.053403 3.944464 3.464372 4.654812 7.058963 2.164404 6.724291 4.932817 4.756592 2.192365 3.913349 1.093966 3.436541 6.257363 7.092916 5.875084 7.311982 7.102323 4.358461 8.056974 7.149758 7.814042 4.738084 5.283056 2.519714 5.009762 0.000000 2.767070 4.179095 3.781042 2.690052 3.458231 2.842641 4.699522 2.183043 4.419227 3.557032 4.745978 3.917771 2.180448 3.446999 1.094288 4.331405 4.380998 5.089277 5.110770 5.778625 2.863269 5.420048 5.429672 5.348610 5.587488 5.077971 5.014702 2.502826 4.337987 0.000000 4.594287 2.736867 3.451539 3.437390 8.306207 3.911410 4.742360 5.717536 2.178654 2.176521 9.755762 8.134017 7.283897 6.946409 5.917479 1.098090 5.862412 10.281461 7.083796 10.987244 5.007193 4.721716 5.266924 2.497609 10.439458 10.005331 9.082498 7.692697 7.093617 5.218014 0.000000 5.431173 6.504696 2.867994 4.496717 6.526141 3.298258 2.227933 5.380920 3.881642 5.214304 7.540567 7.033972 5.346089 6.546163 4.667231 4.946918 1.100846 7.178270 2.125806 7.686083 3.158393 2.604640 3.113847 4.172943 8.322176 8.143824 8.033446 5.224991 7.244732 3.925527 5.834398 0.000000 6.529146 8.891859 7.923349 7.138937 2.861600 6.879234 8.103100 5.184299 9.052319 8.389883 2.226985 3.878968 3.287879 4.940169 4.489775 9.261472 7.021095 1.100882 6.692795 2.126152 6.050749 9.003378 8.477954 9.918148 2.606060 3.113449 4.173301 3.135405 5.839364 5.144064 10.251115 6.732517 0.000000 3.708301 0.989809 4.721403 3.250302 7.393677 4.426555 6.233147 4.834948 3.937991 1.976077 8.833698 7.013827 6.629060 5.808789 5.332115 2.536101 7.116509 9.669163 8.200152 10.441919 5.378746 6.542073 6.694616 4.652900 9.412595 8.945526 7.841509 7.223275 5.811985 4.963041 2.368993 7.039017 9.807622 0.000000 6.515885 8.253972 4.558553 5.933237 6.761925 4.627276 3.547723 6.211162 5.852098 6.986130 7.526421 7.234141 5.943433 6.994063 5.637691 6.937492 2.145093 6.890057 1.095671 7.479613 3.924487 4.146868 3.745054 6.187110 8.102004 8.357820 8.039027 5.857989 7.640381 5.312695 7.925761 2.472437 6.121945 8.934049 0.000000 6.232250 7.879201 3.982222 5.562959 7.417629 4.186971 2.817407 6.272738 5.279575 6.562781 8.400652 7.549065 6.699367 7.022786 6.093576 6.429161 2.145568 8.023962 1.097583 8.820000 3.554025 3.521462 2.457894 5.575509 8.852041 9.287816 8.305514 6.886835 7.429111 5.818781 7.408954 3.113955 7.230729 8.525582 1.867975 0.000000 8.329799 10.337362 9.380419 8.780971 4.565418 8.521876 9.495109 6.983414 10.390539 9.867425 3.548821 5.858453 4.646561 6.949715 5.956420 10.615546 8.268482 2.145701 8.046890 1.095823 7.831068 10.224710 10.055811 11.150500 4.140290 3.747206 6.186021 3.938918 7.943453 6.342476 11.515999 7.708937 2.473305 11.160274 7.301587 8.782407 0.000000 7.942340 9.730844 9.565572 8.551109 3.993253 8.592652 9.966418 6.569896 10.412152 9.504630 2.818591 5.288194 4.217745 6.448263 5.597390 10.389201 8.927792 2.145449 8.931782 1.097603 8.050916 10.705751 10.591020 11.245858 3.512512 2.460207 5.571969 3.584601 7.432349 6.074050 11.204861 8.315230 3.114022 10.519992 8.353274 9.687083 1.868263 0.000000 C18H18O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,18,17,11,7,12,13,9,14,15,16,6,5,3,8,10,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38OOC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;;s3s4;s3;s1;s3;s2s4;s5;s5;s5;s8s12;s8s13;s9s10;s7;s11;s17;s18;s6;s7;s7;s9;s11;s11;s12;s13;s14;s15;s16;s17;s18;s2;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4499419 0.1798505 0.1405628 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= 12246 NPrTT= 62602 LenC2= 10536 LenP2D= 33315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.83D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -845.642030776797 -845.740172094192 -0.098141317395 -845.908260667646 -0.168088573454 -845.472325635574 0.435935032072 -845.922369234335 -0.450043598761 -845.970641409633 -0.048272175298 -845.971289905094 -0.000648495461 -845.971315475683 -0.000025570589 -845.971318308797 -0.000002833114 -845.971340713535 -0.000022404738 -845.971340680165 0.000000033369 -845.971340938662 -0.000000258496 -845.971341001774 -0.000000063112 -845.971341015267 -0.000000013493 -845.971341016133 -0.000000000866 -845.971341016183 -0.000000000050 -845.971341016181 0.000000000002 -845.971341016 17 8.416146670466e+02 -4.741473802520e+03 1.667632028183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.55D+02 8.25D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.18D+02 1.48D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 4.52D-01 6.65D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.33D-04 1.06D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 75 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.84D-08 1.83D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 7 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.08D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.22D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.088 16.773 204.283 12.331 -4.233 152.023 429.467 25.841 370.538 41.285 -22.771 304.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3835.200S Fri Sep 1 20:33:17 2017 -18.79542 -18.79477 -9.97265 -9.96615 -9.96194 -9.91723 -9.91548 -9.91004 -9.90947 -9.90789 -9.90757 -9.90732 -9.90590 -9.90242 -9.90211 -9.90209 -9.90086 -9.89990 -9.89449 -9.89113 -0.98361 -0.96795 -0.78703 -0.77449 -0.72864 -0.72093 -0.69099 -0.67938 -0.67419 -0.66341 -0.62094 -0.61019 -0.57251 -0.56046 -0.54419 -0.51835 -0.50206 -0.49786 -0.49539 -0.48042 -0.44484 -0.43014 -0.42695 -0.41791 -0.40038 -0.39692 -0.39382 -0.38707 -0.38294 -0.38011 -0.37252 -0.36597 -0.35875 -0.34457 -0.34120 -0.33583 -0.31858 -0.31613 -0.31241 -0.30809 -0.30548 -0.30030 -0.29138 -0.28281 -0.27472 -0.23213 -0.22719 -0.22590 -0.22105 -0.19907 -0.18211 -0.04750 -0.03727 -0.03166 -0.02633 -0.01921 -0.01571 0.02623 0.06569 0.08826 0.09433 0.10050 0.10604 0.11183 0.11489 0.11603 0.12402 0.12810 0.12902 0.14148 0.14945 0.15255 0.15513 0.15620 0.15993 0.16476 0.16687 0.16881 0.17553 0.18435 0.18516 0.20746 0.21450 0.21780 0.22349 0.23097 0.23264 0.23730 0.25614 0.26372 0.27191 0.27827 0.28461 0.28803 0.29313 0.29847 0.30247 0.30310 0.31649 0.32042 0.32336 0.32768 0.33459 0.33737 0.33910 0.34596 0.35233 0.35662 0.36068 0.36678 0.37146 0.37875 0.38379 0.38744 0.39226 0.39417 0.39838 0.40506 0.40936 0.41277 0.42022 0.42464 0.43362 0.43702 0.44337 0.44973 0.45329 0.46825 0.47682 0.48557 0.49532 0.49828 0.51758 0.52018 0.53723 0.54802 0.55675 0.58009 0.58261 0.59850 0.61115 0.61236 0.62726 0.63305 0.64379 0.65570 0.66894 0.68903 0.70073 0.71518 0.72509 0.73253 0.74875 0.75674 0.77570 0.82122 0.84040 0.84577 0.88052 0.89049 0.89409 0.89987 0.91430 0.93037 0.95393 0.95927 0.97713 0.98329 0.99169 0.99831 1.01435 1.02793 1.05335 1.06315 1.07289 1.07712 1.08291 1.10090 1.11713 1.14012 1.18401 1.18462 1.19248 1.20025 1.22473 1.25861 1.29137 1.31038 1.33783 1.37272 1.38655 1.40715 1.44638 1.48699 1.72708 1.82237 22.27519 22.31145 22.43177 22.43522 22.53251 22.53516 22.58212 22.58437 22.62462 22.64183 22.65720 22.66687 22.68661 22.69299 22.70316 22.72861 22.78106 22.78714 41.51782 41.58687 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 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 H H -0.289492 -0.398910 0.557012 0.235228 0.499898 -0.501986 -0.633480 0.333339 -0.473591 0.105863 -0.623243 -0.432806 -0.369324 -0.379912 -0.342245 -0.339445 -0.025426 -0.024252 -0.584435 -0.590851 0.281691 0.213783 0.225349 0.233282 0.213041 0.222221 0.231388 0.240866 0.255339 0.257108 0.218665 0.230647 0.230651 0.355488 0.216532 0.219187 0.214622 0.218200 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 O O C C C C C C C C C C C C C C C C C C -0.289492 -0.043422 0.557012 0.235228 0.499898 -0.220296 -0.194348 0.333339 -0.240309 0.105863 -0.187981 -0.201418 -0.128458 -0.124573 -0.085137 -0.120780 0.205221 0.206398 -0.148716 -0.158029 0.00000 -6.55298411e-01 3.66740747e-01 -5.17060706e-01 2.64088235e+02 1.67730077e+01 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