Gaussian 09 GINC-KIMIK2021 CBGUSER 000096904 EM64L-G09RevD.01 28-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 248.19139999999987 0 1 AuxInfo=1/0/N:19,18,9,5,17,16,14,11,12,15,13,8,4,10,6,7,3,20,1,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:36OO1C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3s4;s5;s7;s4;s6s11;s6;s9;s10s13;s7;s10;s16;s17s18;s1s2s14;s5;s5;s8;s9;s9;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8198.inp" -scrdir="/scratch/" chk=000096904.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 000096904 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 36 20 6 7 8 5 8 11 9 21 22 12 13 10 16 23 14 24 25 15 17 12 26 27 15 28 20 29 30 31 18 32 19 33 19 34 35 1.3589 0.9809 1.2231 1.4195 1.4399 1.4173 1.492 1.3975 1.3863 1.5399 1.0975 1.0977 1.4056 1.3971 1.4193 1.4176 1.0875 1.5289 1.098 1.0981 1.3972 1.4054 1.3914 1.0866 1.0886 1.3909 1.0885 1.5127 1.0957 1.0959 1.0885 1.3977 1.0869 1.3914 1.0887 1.3862 1.0862 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 20 6 6 7 5 5 8 4 4 4 9 9 21 3 3 12 3 3 10 3 3 4 5 5 5 14 14 24 7 7 15 4 4 12 6 6 11 6 6 15 9 9 9 20 20 29 10 10 13 7 7 18 10 10 19 16 16 19 17 17 18 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 7 8 8 8 11 11 9 21 22 21 22 22 12 13 13 10 16 16 4 23 23 14 24 25 24 25 25 15 17 17 12 26 26 11 27 27 15 28 28 20 29 30 29 30 30 13 31 31 18 32 32 19 33 33 19 34 34 18 35 35 2 14 14 111.8627 119.206 116.6664 124.1276 119.9917 120.0178 119.9905 111.9792 109.918 109.8106 109.6999 109.6575 105.5762 120.5913 119.9307 119.4779 119.1893 124.1545 116.6562 122.1691 120.3532 117.4776 112.9924 109.6351 109.5415 109.2425 109.2172 105.9693 119.9293 120.5914 119.4792 119.572 120.9832 119.4447 121.0107 120.5316 118.4576 120.8611 120.6948 118.4442 113.1989 109.5934 109.3071 107.8442 107.979 108.8189 120.8835 120.6833 118.4332 122.1726 121.1666 116.6608 121.0378 120.5313 118.4309 119.9868 119.9108 120.1023 119.5551 120.1748 120.2701 123.0191 111.4197 125.5524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 36 36 7 7 8 8 6 6 8 8 6 6 7 7 8 8 8 11 11 11 5 5 11 11 5 5 8 8 4 4 4 21 21 21 22 22 22 3 3 13 13 3 3 12 12 3 3 16 16 3 3 10 10 5 5 5 24 24 24 25 25 25 7 7 17 17 7 7 15 15 4 4 26 26 6 6 28 28 9 9 29 29 30 30 7 7 32 32 10 10 33 33 16 16 34 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 2 14 12 13 12 13 10 16 10 16 4 23 4 23 9 21 22 9 21 22 3 23 3 23 12 26 12 26 14 24 25 14 24 25 14 24 25 11 27 11 27 15 28 15 28 15 17 15 17 18 32 18 32 20 29 30 20 29 30 20 29 30 13 31 13 31 19 33 19 33 6 27 6 27 10 31 10 31 1 2 1 2 1 2 19 34 19 34 18 35 18 35 17 35 17 35 0.381 179.354 -179.9988 0.009 0.0111 -179.9811 -0.0128 -179.9673 179.9765 0.022 -0.0136 -179.8576 179.9968 0.1529 89.9993 -32.2015 -147.9295 -89.9928 147.8064 32.0784 -179.9982 -0.1499 -0.0061 179.8421 -179.9793 0.1196 0.0286 -179.8725 179.6553 -58.2379 57.6488 -58.0194 64.0873 179.9741 57.4967 179.6034 -64.5099 0.0111 179.967 -179.9968 -0.0409 0.0019 179.995 -179.9904 0.0028 0.0058 -179.9739 179.9637 -0.016 179.9856 -0.0213 0.0301 -179.9768 -179.4457 -59.0193 60.1579 58.2277 178.6541 -62.1688 -57.2573 63.1691 -177.6537 0.0051 -179.9909 179.9851 -0.0109 -0.0192 179.9969 -179.999 0.0171 -0.0313 -179.988 179.8713 -0.0855 -0.0091 179.987 179.9976 -0.0063 -176.3785 2.563 62.2055 -118.853 -55.2296 123.7119 -0.0088 179.9797 179.9978 -0.0137 0.0413 -179.9866 -179.9744 -0.0023 -0.0273 -179.9994 179.9842 0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9828 LenP2D= 31772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00136 0.00256 0.00393 0.01714 0.01769 0.01791 0.01864 0.01948 0.01977 0.01991 0.02001 0.02059 0.02070 0.02077 0.02108 0.02133 0.02151 0.02166 0.02178 0.02188 0.02200 0.02208 0.02239 0.02305 0.02314 0.03564 0.03678 0.04184 0.04806 0.04841 0.05211 0.05482 0.08045 0.09211 0.09664 0.12121 0.12870 0.13346 0.14910 0.15428 0.15999 0.16000 0.16000 0.16001 0.16003 0.16023 0.16061 0.16237 0.19729 0.21766 0.22001 0.22083 0.22317 0.22383 0.22675 0.23008 0.23584 0.24464 0.24534 0.24797 0.25021 0.25449 0.26196 0.28050 0.29525 0.30693 0.33296 0.33876 0.33903 0.33949 0.33986 0.34105 0.34297 0.34969 0.34980 0.34988 0.35003 0.35120 0.35231 0.35257 0.35306 0.35392 0.37114 0.37637 0.39197 0.39713 0.40635 0.41015 0.43307 0.43691 0.44880 0.45034 0.45497 0.45624 0.46066 0.46418 0.47000 0.47440 0.49266 0.51583 0.88394 RFO step: Lambda=-4.39070778D-09. 1 2 3 0.00111510 0.00000117 0.00000000 0.00000100 0.00000000 0.00000000 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 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 D89 D90 D91 D92 D93 D94 D95 D96 2.65747 1.88210 2.36173 2.72523 2.77154 2.70033 2.87562 2.65499 2.70258 2.93388 2.09310 2.09665 2.70090 2.73181 2.72882 2.70104 2.07025 2.91098 2.08978 2.08902 2.73288 2.70171 2.64009 2.07290 2.07238 2.61004 2.07202 2.86513 2.09592 2.09175 2.07200 2.64895 2.06798 2.64454 2.07248 2.69212 2.07034 2.07002 1.90353 2.07739 2.06019 2.14561 2.11568 2.09557 2.07168 1.96418 1.91663 1.91707 1.90489 1.89602 1.86212 2.08234 2.09418 2.10666 2.07980 2.14538 2.05800 2.13593 2.08872 2.05853 1.94760 1.91277 1.91981 1.91790 1.91320 1.85006 2.09172 2.08956 2.10190 2.10274 2.08457 2.09586 2.11348 2.07100 2.09870 2.11192 2.06614 2.10512 1.97394 1.93345 1.94557 1.87541 1.88742 1.84181 2.11136 2.06616 2.10566 2.12011 2.09366 2.06941 2.11244 2.07111 2.09964 2.10032 2.09183 2.09104 2.08593 2.10217 2.09508 2.12508 1.93521 2.22287 0.00789 -3.12545 3.13770 -0.00134 -0.00180 -3.14084 0.00220 -3.13954 -3.14159 -0.00015 -0.00245 3.14019 3.14133 0.00078 1.84140 -0.28436 -2.32705 -1.27587 2.88156 0.83887 -3.11270 0.02787 0.00489 -3.13773 3.11480 -0.03254 -0.00308 3.13277 3.13812 -1.01663 1.01077 -1.01266 1.11578 -3.14000 1.01140 3.13984 -1.11595 0.00356 -3.13541 -3.14061 0.00361 -0.00051 -3.14127 -3.13951 0.00291 -0.00129 3.14088 3.14045 -0.00057 -3.14130 0.00044 0.00015 -3.14130 -3.09470 -0.98805 1.05730 1.06300 -3.11353 -1.06818 -0.96355 1.14310 -3.09473 -0.00056 3.14136 3.14046 -0.00081 0.00056 -3.14133 -3.14045 0.00084 -0.00110 3.13782 -3.13691 0.00201 0.00148 -3.14045 -3.14096 0.00029 -3.00863 0.14179 1.13525 -1.99751 -0.84523 2.30519 0.00031 3.14157 -3.14142 -0.00016 -0.00010 3.14151 -3.14139 0.00022 -0.00034 3.14124 3.14159 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00004 -0.00001 0.00007 -0.00002 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00004 -0.00010 0.00005 -0.00006 0.00006 0.00010 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00010 0.00019 0.00011 0.00012 0.00003 0.00004 -0.00010 -0.00018 -0.00002 -0.00009 0.00000 -0.00002 -0.00008 -0.00010 0.00097 0.00088 0.00098 0.00084 0.00076 0.00085 -0.00017 -0.00015 -0.00004 -0.00003 0.00018 0.00024 0.00006 0.00012 0.00007 0.00006 0.00011 0.00010 0.00009 0.00013 0.00007 0.00006 0.00011 -0.00001 -0.00003 -0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 0.00001 0.00000 0.00008 0.00008 -0.00002 0.00003 -0.00009 -0.00005 0.00120 0.00103 0.00112 0.00121 0.00104 0.00113 0.00126 0.00108 0.00118 0.00007 0.00004 0.00007 0.00004 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00009 -0.00007 -0.00005 -0.00002 -0.00005 -0.00001 0.00152 0.00161 0.00171 0.00181 0.00159 0.00169 0.00005 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 2.65753 1.88210 2.36170 2.72525 2.77153 2.70033 2.87564 2.65502 2.70255 2.93381 2.09310 2.09666 2.70089 2.73179 2.72883 2.70103 2.07025 2.91103 2.08978 2.08902 2.73285 2.70170 2.64011 2.07290 2.07238 2.61006 2.07202 2.86514 2.09592 2.09171 2.07199 2.64896 2.06798 2.64455 2.07248 2.69211 2.07034 2.07002 1.90352 2.07739 2.06017 2.14562 2.11565 2.09561 2.07168 1.96424 1.91659 1.91704 1.90495 1.89601 1.86208 2.08234 2.09417 2.10667 2.07980 2.14539 2.05800 2.13595 2.08872 2.05852 1.94764 1.91276 1.91988 1.91788 1.91312 1.85007 2.09172 2.08956 2.10190 2.10273 2.08462 2.09582 2.11349 2.07102 2.09867 2.11192 2.06617 2.10509 1.97390 1.93335 1.94562 1.87535 1.88747 1.84191 2.11136 2.06619 2.10563 2.12012 2.09368 2.06939 2.11245 2.07112 2.09962 2.10032 2.09182 2.09105 2.08593 2.10216 2.09509 2.12507 1.93520 2.22288 0.00799 -3.12525 3.13781 -0.00122 -0.00177 -3.14080 0.00210 -3.13972 3.14158 -0.00024 -0.00244 3.14018 3.14125 0.00068 1.84237 -0.28348 -2.32607 -1.27502 2.88231 0.83973 -3.11287 0.02771 0.00484 -3.13776 3.11498 -0.03230 -0.00301 3.13289 3.13819 -1.01657 1.01088 -1.01256 1.11587 -3.13987 1.01147 3.13990 -1.11584 0.00354 -3.13544 -3.14063 0.00357 -0.00055 -3.14132 -3.13954 0.00287 -0.00128 3.14088 3.14053 -0.00050 -3.14131 0.00047 0.00006 -3.14135 -3.09350 -0.98702 1.05843 1.06421 -3.11250 -1.06705 -0.96229 1.14419 -3.09355 -0.00049 3.14140 3.14053 -0.00076 0.00054 -3.14136 -3.14048 0.00080 -0.00114 3.13780 -3.13700 0.00194 0.00142 -3.14047 -3.14101 0.00028 -3.00712 0.14341 1.13696 -1.99571 -0.84364 2.30689 0.00036 -3.14158 -3.14142 -0.00017 -0.00012 3.14149 -3.14140 0.00022 -0.00033 3.14124 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.009711 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.539026e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 36 20 6 7 8 5 8 11 9 21 22 12 13 10 16 23 14 24 25 15 17 12 26 27 15 28 20 29 30 31 18 32 19 33 19 34 35 1.4063 0.996 1.2498 1.4421 1.4666 1.429 1.5217 1.405 1.4301 1.5525 1.1076 1.1095 1.4293 1.4456 1.444 1.4293 1.0955 1.5404 1.1059 1.1055 1.4462 1.4297 1.3971 1.0969 1.0967 1.3812 1.0965 1.5162 1.1091 1.1069 1.0965 1.4018 1.0943 1.3994 1.0967 1.4246 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 6 6 7 5 5 8 4 4 4 9 9 21 3 3 12 3 3 10 3 3 4 5 5 5 14 14 24 7 7 15 4 4 12 6 6 11 6 6 15 9 9 9 20 20 29 10 10 13 7 7 18 10 10 19 16 16 19 17 17 18 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 36 7 8 8 8 11 11 9 21 22 21 22 22 12 13 13 10 16 16 4 23 23 14 24 25 24 25 25 15 17 17 12 26 26 11 27 27 15 28 28 20 29 30 29 30 30 13 31 31 18 32 32 19 33 33 19 34 34 18 35 35 2 14 14 109.064 119.0256 118.0399 122.9343 121.2198 120.0676 118.6984 112.5391 109.8151 109.8398 109.1422 108.634 106.6918 119.3095 119.9875 120.7028 119.1637 122.9213 117.915 122.38 119.6746 117.9453 111.5892 109.5939 109.9971 109.8877 109.6185 106.0006 119.8469 119.7231 120.4299 120.4782 119.4368 120.0842 121.0933 118.6598 120.2468 121.0042 118.3812 120.6146 113.0984 110.7784 111.473 107.453 108.141 105.5281 120.972 118.3825 120.6455 121.4734 119.9582 118.5684 121.0341 118.6656 120.3003 120.3395 119.8528 119.8077 119.5149 120.4457 120.0395 121.758 110.8792 127.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 36 36 7 7 8 8 6 6 8 8 6 6 7 7 8 8 8 11 11 11 5 5 11 11 5 5 8 8 4 4 4 21 21 21 22 22 22 3 3 13 13 3 3 12 12 3 3 16 16 3 3 10 10 5 5 5 24 24 24 25 25 25 7 7 17 17 7 7 15 15 4 4 26 26 6 6 28 28 9 9 29 29 30 30 7 7 32 32 10 10 33 33 16 16 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 20 20 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 2 14 12 13 12 13 10 16 10 16 4 23 4 23 9 21 22 9 21 22 3 23 3 23 12 26 12 26 14 24 25 14 24 25 14 24 25 11 27 11 27 15 28 15 28 15 17 15 17 18 32 18 32 20 29 30 20 29 30 20 29 30 13 31 13 31 19 33 19 33 6 27 6 27 10 31 10 31 1 2 1 2 1 2 19 34 19 34 18 35 18 35 17 35 17 0.452 -179.0749 179.777 -0.0767 -0.103 -179.9568 0.1263 -179.8823 180.0002 -0.0085 -0.1401 179.9198 179.9849 0.0448 105.5042 -16.2929 -133.3301 -73.1017 165.1012 48.064 -178.3445 1.5966 0.2801 -179.7788 178.4647 -1.8645 -0.1762 179.4946 179.8007 -58.2486 57.9129 -58.0211 63.9296 -179.909 57.9487 179.8993 -63.9392 0.2037 -179.6456 -179.9436 0.2071 -0.0291 -179.9818 -179.8808 0.1665 -0.0739 179.9589 179.9343 -0.0329 -179.9831 0.025 0.0084 -179.9835 -177.3134 -56.6112 60.579 60.9056 -178.3922 -61.202 -55.2072 65.4949 -177.3148 -0.032 179.9869 179.9349 -0.0462 0.0322 -179.985 -179.9348 0.048 -0.0632 179.7837 -179.7319 0.115 0.0845 -179.9348 -179.9638 0.0169 -172.382 8.1241 65.0448 -114.449 -48.4282 132.0779 0.0178 -180.0013 -179.9902 -0.0093 -0.0059 179.995 -179.9884 0.0125 -0.0192 179.9799 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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2.506635 0.000000 7.164306 6.253657 1.428955 1.404962 2.550652 2.461523 2.543964 0.000000 3.781262 2.914738 4.762363 2.556789 1.552540 5.159221 5.954345 3.537686 0.000000 10.803891 9.564977 2.510045 4.992707 6.367493 2.870041 1.444029 3.839146 7.184590 0.000000 6.930177 5.709972 2.857372 1.430145 2.557664 2.461097 4.323667 2.439049 3.253345 5.164634 0.000000 8.225362 6.827373 2.478005 2.454378 3.843299 1.429257 3.812651 2.813562 4.514294 4.299283 1.397076 0.000000 10.311281 8.835735 2.500701 4.306195 5.827519 1.445614 2.876434 3.789712 6.556232 2.460668 3.780987 2.498493 0.000000 2.407516 2.482018 6.175761 3.918867 2.557974 6.652098 7.299867 4.855298 1.540422 8.596308 4.649558 5.976370 8.066615 0.000000 11.139965 9.720557 2.878588 5.157900 6.650934 2.460567 2.501058 4.306011 7.417346 1.446175 4.921269 3.762327 1.381175 8.907287 0.000000 9.497164 8.661620 2.544132 4.425263 5.380878 3.836382 1.429326 3.020345 6.230545 2.461859 5.256824 5.020798 4.304184 7.400396 3.789800 0.000000 11.893844 10.713091 3.819026 6.283557 7.578127 4.299678 2.485239 5.027769 8.386417 1.429683 6.566811 5.728896 3.760635 9.744779 2.495957 2.822115 0.000000 10.711627 9.901964 3.826244 5.826598 6.757027 4.975651 2.469832 4.421801 7.571696 2.838370 6.618291 6.265206 5.137275 8.696998 4.284531 1.401766 2.439723 0.000000 11.861009 10.871153 4.333872 6.637237 7.751767 5.168846 2.867644 5.268387 8.561522 2.462793 7.189460 6.569819 4.922940 9.797472 3.781345 2.451917 1.399429 1.424611 0.000000 1.406271 1.249773 7.245006 5.105898 3.921256 7.634944 8.346827 6.018825 2.550328 9.586776 5.662666 6.913460 8.988232 1.516164 9.847089 8.461728 10.721729 9.717567 10.788059 0.000000 5.056698 4.908904 4.073347 2.164519 1.107621 4.879986 5.057617 2.649290 2.182884 6.435362 3.455718 4.610638 6.302170 2.778853 6.942039 5.052207 7.513704 6.360854 7.491681 4.210242 0.000000 5.086920 4.807176 4.567437 2.166247 1.109501 4.878068 5.842191 3.339488 2.177649 7.055358 2.780606 4.129012 6.298182 2.771026 7.223291 6.203087 8.304834 7.579114 8.538165 4.174149 1.778695 0.000000 6.995547 6.342728 2.189096 2.148654 2.727749 3.459455 2.782730 1.095531 3.684773 4.213627 3.424179 3.908879 4.683095 4.785634 4.971897 2.697619 5.184607 4.045162 5.128313 5.978838 2.373817 3.601449 0.000000 4.062035 2.935558 4.536962 2.793414 2.187427 5.072999 5.570827 3.399175 1.105863 6.795874 3.609559 4.665775 6.404937 2.180555 7.131904 5.750866 7.914032 7.026030 8.021363 2.814821 2.539812 3.093570 3.426250 0.000000 4.103679 2.769002 4.982746 2.796945 2.192320 5.071473 6.287024 3.958261 1.105462 7.381441 2.976446 4.194786 6.400920 2.176798 7.403735 6.777673 8.663224 8.137986 8.999632 2.766584 3.099912 2.538988 4.362704 1.766050 0.000000 6.581462 5.373909 3.954287 2.188737 2.755733 3.454236 5.420572 3.431642 3.205029 6.232410 1.096933 2.165982 4.662795 4.426777 5.890157 6.331334 7.643777 7.702277 8.286107 5.344110 3.803050 2.645543 4.325013 3.803851 2.659117 0.000000 8.855649 7.343730 3.465464 3.450635 4.723838 2.179200 4.683373 3.910198 5.271546 4.917483 2.167489 1.096658 2.707920 6.694265 4.084648 5.977550 6.323074 7.153167 7.306711 7.529388 5.579005 4.865258 5.005526 5.485902 4.764280 2.499353 0.000000 10.788330 9.208701 3.481934 4.920695 6.416756 2.190643 3.972779 4.650509 7.070298 3.459897 4.102748 2.709478 1.096466 8.581613 2.156929 5.400649 4.650742 6.207376 5.898372 9.438336 7.019362 6.775734 5.620968 6.999401 6.756621 4.796493 2.455329 0.000000 2.682410 3.126309 6.627402 4.214471 2.790599 6.993106 7.833375 5.307811 2.194362 9.112508 4.788302 6.174903 8.417438 1.109112 9.342590 8.005229 10.311959 9.335122 10.418348 2.130160 3.095919 2.542364 5.321120 3.106292 2.564589 4.379379 6.809878 8.861581 0.000000 2.564703 3.217754 6.333386 4.248455 2.831754 7.022715 7.306411 4.944158 2.201476 8.677235 5.231933 6.528671 8.446921 1.106907 9.157231 7.195286 9.723919 8.421014 9.621046 2.137537 2.597590 3.145974 4.629219 2.549754 3.107362 5.176224 7.353096 9.071164 1.764285 0.000000 12.187626 10.700272 3.974935 6.228379 7.730392 3.459839 3.482900 5.402462 8.470674 2.191151 5.897606 4.653450 2.157245 9.972580 1.096453 4.651238 2.704811 4.898596 4.100610 10.878412 8.037319 8.278658 6.052852 8.172464 8.407786 6.814347 4.790136 2.498452 10.404129 10.242118 0.000000 8.654876 8.014640 2.787298 4.048796 4.737637 4.215751 2.191506 2.703239 5.582112 3.461061 5.121274 5.181789 4.973678 6.614041 4.685393 1.094327 3.916131 2.151658 3.434105 7.706191 4.243054 5.588562 2.017471 5.111345 6.266321 6.134580 6.223602 6.054664 7.232437 6.299889 5.623131 0.000000 12.867309 11.592425 4.687680 7.170849 8.526185 4.915276 3.471350 5.982560 9.315052 2.179688 7.301936 6.321086 4.080227 10.713122 2.703267 3.918776 1.096708 3.439210 2.170218 11.661140 8.526526 9.219809 6.225259 8.850329 9.514967 8.349128 6.766750 4.784058 11.266319 10.742147 2.447694 5.012835 0.000000 10.875866 10.241711 4.708453 6.460832 7.207054 5.953480 3.458307 5.071558 7.990405 3.933948 7.397553 7.181912 6.208980 8.978931 5.380107 2.166596 3.430824 1.095577 2.186663 9.985852 6.663579 8.044404 4.487406 7.409731 8.664290 8.458234 8.117550 7.286544 9.645776 8.575184 5.976214 2.470455 4.343901 0.000000 12.810545 11.850968 5.429279 7.718712 8.799278 6.236098 3.963021 6.340729 9.594041 3.456996 8.284696 7.646222 5.892596 10.796601 4.664826 3.441682 2.170685 2.189024 1.095408 11.767967 8.489486 9.591962 6.138995 9.019623 10.056801 9.381278 8.354007 6.816189 11.438072 10.572524 4.797091 4.331489 2.507820 2.517570 0.000000 0.995963 2.392465 9.174668 7.061476 5.811602 9.597071 10.217541 7.930863 4.510354 11.474746 7.618707 8.869584 10.938889 3.274330 11.777105 10.224511 12.558835 11.418376 12.541676 1.970908 5.961357 5.966919 7.791434 4.681510 4.692649 7.235127 9.446314 11.378538 3.575136 3.500969 12.802667 9.409001 13.511667 11.584174 13.480756 0.000000 0.7326537 0.1280533 0.1150734 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9752 LenP2D= 31437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.72D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.515294833438 -844.559818781495 -0.044523948057 -844.760302615694 -0.200483834200 -844.015073954641 0.745228661053 -844.806794442108 -0.791720487467 -844.877642397556 -0.070847955448 -844.879399348689 -0.001756951134 -844.879509148946 -0.000109800257 -844.879520158268 -0.000011009322 -844.879525876458 -0.000005718189 -844.879525396359 0.000000480099 -844.879526281500 -0.000000885142 -844.879526359235 -0.000000077735 -844.879526384075 -0.000000024840 -844.879526385692 -0.000000001617 -844.879526385796 -0.000000000104 -844.879526385799 -0.000000000003 -844.879526385798 0.000000000000 -844.879526386 18 8.418377559597e+02 -4.689849492584e+03 1.642003047040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43921928e-01 -2.72278461e-02 5.54648234e-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 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 0.021638353 -0.006127297 0.022057441 -0.008039633 -0.000321855 -0.043777616 0.013824433 -0.005559929 0.004517430 0.001677707 -0.022313859 0.009532195 0.010444559 -0.004378744 0.003991920 0.010777251 0.003977716 0.002215477 0.002346056 -0.013751500 0.004236813 -0.001816683 -0.004735416 0.000056926 0.001351059 0.000096267 -0.004069914 -0.005852349 -0.010740916 0.000969516 -0.008631534 0.024767852 -0.009487817 0.014461070 0.010305431 0.000949057 -0.041686049 0.001181570 -0.012109895 -0.003447936 0.000775124 -0.001838446 0.006785966 0.042313018 -0.008390625 0.006524030 -0.007439910 0.003672207 -0.013490670 -0.012018074 -0.001002407 0.021420974 -0.006674449 0.007810846 -0.022410392 0.005347071 -0.007753644 -0.018182067 0.007568963 0.025184747 0.000210112 -0.006431513 0.003662990 0.004391314 0.005586313 0.001970580 -0.000184014 -0.005716016 0.001993522 -0.003246369 -0.003251023 -0.002798676 -0.000491886 0.003505812 -0.004021053 0.005835555 0.003352523 0.001347761 -0.004527057 0.004180072 -0.002192900 0.002144934 0.005470631 -0.000755239 0.004826635 0.002720009 0.006991677 0.003396948 -0.003229578 0.007516430 -0.005734796 -0.001080027 -0.001425911 0.006567509 0.000679722 0.001698193 -0.003099311 0.005103633 -0.002141503 0.001604336 -0.005850293 0.001897383 -0.005654389 -0.003917950 -0.000684330 0.006266336 -0.003393377 -0.009823135 0.043777616 0.010911975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.894046618119 -844.894557559588 -0.000510941469 -844.894561095206 -0.000003535619 -844.894968099776 -0.000407004570 -844.894951723044 0.000016376732 -844.894969294553 -0.000017571509 -844.894970174079 -0.000000879526 -844.894970239534 -0.000000065455 -844.894970245197 -0.000000005663 -844.894970245663 -0.000000000466 -844.894970245643 0.000000000020 -844.894970246 11 8.406007997512e+02 -4.645541599487e+03 1.620566384150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812806 -18.771065 -10.041964 -9.922673 -9.918887 -9.918683 -9.916608 -9.916380 -9.915541 -9.907628 -9.907052 -9.906520 -9.906299 -9.906223 -9.906218 -9.906125 -9.905590 -9.905243 -9.904409 -9.904041 -1.018933 -0.939229 -0.802361 -0.774226 -0.745882 -0.729124 -0.704168 -0.695054 -0.666230 -0.655468 -0.637263 -0.584105 -0.572664 -0.556631 -0.541008 -0.528744 -0.523463 -0.478563 -0.470089 -0.451405 -0.444911 -0.439004 -0.427193 -0.420433 -0.409815 -0.400403 -0.386310 -0.381461 -0.378942 -0.374844 -0.370639 -0.360436 -0.354089 -0.347721 -0.338821 -0.331659 -0.324568 -0.320192 -0.312501 -0.309234 -0.298685 -0.288950 -0.283166 -0.279166 -0.276550 -0.255011 -0.236812 -0.233560 -0.203899 -0.191414 -0.068854 -0.064260 -0.054374 -0.029417 -0.006190 0.030895 0.036250 0.075155 0.083369 0.085544 0.101356 0.106533 0.111477 0.117762 0.126317 0.127997 0.131832 0.132518 0.138020 0.145787 0.149188 0.156125 0.165953 0.169212 0.182130 0.186471 0.196653 0.199981 0.208037 0.214256 0.221473 0.225694 0.228528 0.234202 0.236665 0.244345 0.255173 0.263567 0.266928 0.269330 0.275924 0.282356 0.287647 0.294098 0.298808 0.313130 0.318617 0.323894 0.327439 0.338582 0.341231 0.347648 0.354467 0.357056 0.362017 0.364460 0.369899 0.373673 0.377960 0.382507 0.384331 0.386975 0.397273 0.398387 0.402372 0.410345 0.412909 0.419875 0.428514 0.432809 0.442876 0.448722 0.462404 0.466847 0.475139 0.484564 0.490993 0.494364 0.499796 0.514346 0.529097 0.544012 0.561773 0.565166 0.578850 0.593807 0.603734 0.610129 0.615902 0.620481 0.623931 0.643880 0.662346 0.670543 0.678262 0.705804 0.706024 0.722857 0.760373 0.770000 0.789923 0.801653 0.816647 0.821453 0.843109 0.855235 0.886572 0.891590 0.904198 0.927450 0.940818 0.945483 0.964166 0.973585 0.987938 0.990694 1.007136 1.014570 1.020673 1.032111 1.054965 1.063677 1.098785 1.118368 1.127336 1.145317 1.167678 1.184336 1.201232 1.208619 1.228461 1.247498 1.281998 1.311599 1.327870 1.404538 1.428241 1.444639 1.450479 1.516767 1.560008 1.672916 22.271930 22.393758 22.460511 22.495625 22.546951 22.572311 22.587292 22.598117 22.642872 22.656601 22.673899 22.687789 22.694949 22.740656 22.764205 22.778052 22.781754 22.812908 41.448242 41.518516 29.116232 29.117208 15.957867 15.955923 15.953949 15.952656 15.953540 15.955020 15.953427 15.955225 15.955431 15.953760 15.954144 15.954856 15.955521 15.954582 15.954160 15.954298 15.958006 15.953026 2.511108 2.858341 1.471634 1.481435 1.450988 1.493705 1.582556 1.579105 1.588601 1.663512 1.644851 1.630170 1.449715 1.528260 1.584484 1.459006 1.451312 1.424754 1.126016 1.322286 1.386925 1.133686 1.327761 1.686858 1.847080 1.328876 1.307533 1.321226 1.263076 1.404565 1.337844 1.215589 1.186684 1.777568 1.446971 1.595075 1.329261 1.356066 1.162692 1.351893 1.235812 1.463478 1.498250 2.345138 1.101573 1.100007 2.435498 1.173999 1.217711 1.241037 1.434962 1.372731 2.262931 1.423620 1.457351 1.575103 1.551489 1.190127 1.306658 1.408175 1.154937 1.180664 1.236161 1.143906 1.329339 1.185848 1.272374 1.312036 1.200900 1.185506 1.983870 2.098752 1.341936 1.303537 1.338563 1.466144 1.244192 1.346035 1.335549 1.258669 1.373158 1.247259 1.191014 1.386744 1.233827 1.303896 1.357721 1.353658 1.465531 1.243272 1.318424 1.277055 1.380512 1.519275 1.718526 1.482561 1.528645 1.674147 1.682337 1.609463 1.431329 1.994254 1.704849 1.576105 1.672806 1.511000 1.865877 1.787667 1.685146 1.824031 1.978833 1.941861 1.646828 1.827570 1.807363 1.533731 2.074682 2.101403 2.253986 2.403881 2.178999 1.931970 1.660139 2.074177 2.198225 1.746961 2.422164 2.391051 2.031001 1.952079 2.172880 1.807548 1.957344 2.400325 2.281112 2.387597 2.641020 2.237691 2.385371 2.370916 2.475538 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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 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 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 1.13238 0.85936 0.95501 0.89071 1.02739 1.23077 1.18301 0.25237 0.47905 0.40799 1.13255 0.85916 0.97845 0.85296 1.26623 1.04732 1.05987 0.44422 0.37264 0.21462 1.17434 0.81372 0.74996 0.47352 0.90903 0.90133 0.79448 -0.05123 -0.14239 0.16127 1.17441 0.81391 0.75465 0.40430 0.90119 0.90055 0.77462 -0.16295 -0.24740 0.13805 1.17425 0.81415 0.71959 0.70079 0.87094 0.92324 0.88203 0.09392 0.23893 0.15092 1.17434 0.81382 0.75381 0.46011 0.91247 0.90378 0.79365 -0.06081 -0.31960 0.13522 1.17434 0.81374 0.74997 0.48505 0.90094 0.90711 0.79595 -0.12654 -0.05291 0.16546 1.17434 0.81387 0.74535 0.59207 0.90756 0.92156 0.79599 0.16258 0.23918 0.25478 1.17429 0.81426 0.72501 0.61896 0.84244 0.92967 0.88507 0.06142 0.22614 0.10528 1.17435 0.81382 0.75489 0.44911 0.90817 0.90788 0.78997 -0.27412 -0.07679 0.13169 1.17437 0.81400 0.74892 0.56938 0.92429 0.90698 0.78617 0.17861 0.09827 0.22112 1.17437 0.81395 0.75038 0.56983 0.91125 0.92085 0.78292 0.11154 0.17684 0.24628 1.17437 0.81397 0.75008 0.56382 0.90705 0.92710 0.78206 0.12343 0.20084 0.23316 1.17423 0.81420 0.72681 0.63649 0.87091 0.93388 0.88497 0.08173 0.21134 0.13775 1.17437 0.81397 0.74956 0.57122 0.93275 0.89947 0.78463 0.20965 0.10966 0.23549 1.17436 0.81399 0.75067 0.54802 0.92908 0.90319 0.78635 0.15030 0.07713 0.23656 1.17438 0.81399 0.75200 0.56034 0.91573 0.91265 0.78461 0.14939 0.12725 0.24426 1.17441 0.81409 0.75287 0.53752 0.90145 0.92421 0.77961 -0.00784 0.16473 0.22345 1.17441 0.81414 0.75378 0.53775 0.91614 0.91352 0.77749 0.10264 0.05270 0.20491 1.17472 0.81392 0.81074 0.24739 0.81377 0.71498 0.88000 0.10279 0.16611 0.10281 0.51450 0.27691 0.51172 0.28459 0.51919 0.25370 0.51185 0.25464 0.51239 0.25064 0.51619 0.24900 0.51624 0.24628 0.51597 0.24725 0.50530 0.24499 0.50651 0.23974 0.51583 0.24954 0.51970 0.25741 0.51629 0.24446 0.51627 0.25679 0.51611 0.25519 0.47319 0.15003 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 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 -0.418042 -0.228022 0.215980 0.548676 -0.568761 0.433220 0.186888 -0.607265 -0.382559 0.421015 -0.422128 -0.458208 -0.475877 -0.472310 -0.480778 -0.369644 -0.434596 -0.264503 -0.247460 0.172771 0.208582 0.203694 0.227107 0.233514 0.236975 0.234809 0.237485 0.236782 0.249715 0.253749 0.234635 0.222894 0.239256 0.226935 0.228695 0.376776 0.00000 1.63569952e-01 -1.41236202e-01 5.70274171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4158 -0.3590 1.4495 1.5501 -99.8960 -104.9355 -125.4166 -1.0349 9.5634 -3.0971 10.1867 5.1472 -15.3339 -1.0349 9.5634 -3.0971 16.7316 -0.7002 6.0303 -18.6092 -30.5137 -20.3236 -17.1005 -2.8420 -5.1435 27.5170 -8073.1364 -1500.7460 -508.4108 -253.5113 -74.2027 -52.6655 26.4139 53.0412 93.8970 -1740.7336 -1868.8046 -362.1271 120.2936 -21.4104 -58.5642 0 -844.8949702 9.189E-9 7.597E-6 7.5735556,3.8268167,-11.4003722,-0.7693885,7.1101223,-2.3026057 C01 [X(C18H16O2)] 0.16357 -0.1412362 0.5702742 @ 0.000009713 -0.000000716 0.000002650 0.000000688 -0.000004357 0.000017227 0.000000457 -0.000008931 0.000008840 0.000002557 0.000027889 -0.000011162 0.000009447 -0.000004597 -0.000009619 -0.000001823 0.000008450 -0.000005548 0.000002716 -0.000000513 0.000003796 -0.000008365 -0.000006329 -0.000000418 -0.000019160 0.000006345 0.000010365 -0.000001430 0.000002916 -0.000002351 0.000012496 -0.000018237 0.000012530 -0.000018846 -0.000001014 -0.000004693 0.000013119 0.000002097 0.000002888 0.000017161 0.000001494 0.000014033 -0.000008897 -0.000014863 0.000001402 0.000006368 0.000002987 -0.000004892 0.000001819 0.000005971 -0.000003717 -0.000008981 -0.000003588 -0.000000807 0.000006938 -0.000009862 0.000003670 -0.000009333 0.000018391 -0.000023914 -0.000001273 0.000002665 0.000002115 -0.000002166 -0.000000363 0.000001769 0.000001297 0.000001472 0.000000199 0.000000007 0.000000317 0.000004016 0.000005225 -0.000000577 -0.000003699 -0.000004265 0.000002665 -0.000005932 0.000001923 -0.000000620 0.000001833 -0.000004671 -0.000002853 0.000000091 -0.000004859 0.000001025 -0.000004309 -0.000002290 0.000000097 -0.000009806 0.000000924 0.000000319 0.000001224 -0.000000424 -0.000002672 -0.000000026 -0.000000280 -0.000005693 0.000001574 0.000002963 -0.000000942 -0.000000074 0.000001272 -0.000001702 -0.000000003 -0.000000028 0.000003330 0.000000747 248.19139999999987 AuxInfo=1/0/N:19,18,9,5,17,16,14,11,12,15,13,8,4,10,6,7,3,20,1,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:36OO1C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3s4;s5;s7;s4;s6s11;s6;s9;s10s13;s7;s10;s16;s17s18;s1s2s14;s5;s5;s8;s9;s9;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000096904 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:19,18,9,5,17,16,14,11,12,15,13,8,4,10,6,7,3,20,1,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:36OO1C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3s4;s5;s7;s4;s6s11;s6;s9;s10s13;s7;s10;s16;s17s18;s1s2s14;s5;s5;s8;s9;s9;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32463.inp" -scrdir="/scratch/" chk=000096904-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 000096904 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 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 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 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 (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| 0.000219 0.000046 0.085935 0.028771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709389e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.4794427764 232 544 232 70 70 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 36 36 36 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 0 248.19139999999987 AuxInfo=1/0/N:19,18,9,5,17,16,14,11,12,15,13,8,4,10,6,7,3,20,1,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:36OO1C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3s4;s5;s7;s4;s6s11;s6;s9;s10s13;s7;s10;s16;s17s18;s1s2s14;s5;s5;s8;s9;s9;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321554 0.000000 8.459561 7.324318 0.000000 6.291274 5.355282 2.483170 0.000000 4.964166 4.447454 3.878758 1.521715 0.000000 8.932455 7.574081 1.442128 2.860588 4.381975 0.000000 9.510045 8.431339 1.466633 3.836262 5.093712 2.506635 0.000000 7.164306 6.253657 1.428956 1.404962 2.550652 2.461523 2.543964 0.000000 3.781262 2.914737 4.762363 2.556789 1.552540 5.159221 5.954345 3.537686 0.000000 10.803891 9.564976 2.510044 4.992706 6.367493 2.870041 1.444028 3.839145 7.184589 0.000000 6.930177 5.709971 2.857373 1.430145 2.557664 2.461098 4.323667 2.439049 3.253345 5.164634 0.000000 8.225361 6.827372 2.478005 2.454377 3.843300 1.429257 3.812651 2.813562 4.514294 4.299284 1.397076 0.000000 10.311281 8.835735 2.500700 4.306195 5.827520 1.445614 2.876433 3.789712 6.556232 2.460668 3.780987 2.498494 0.000000 2.407516 2.482018 6.175761 3.918867 2.557974 6.652098 7.299867 4.855298 1.540422 8.596307 4.649558 5.976370 8.066615 0.000000 11.139965 9.720556 2.878588 5.157900 6.650935 2.460568 2.501058 4.306011 7.417347 1.446176 4.921269 3.762328 1.381175 8.907287 0.000000 9.497164 8.661619 2.544132 4.425263 5.380878 3.836382 1.429327 3.020344 6.230545 2.461859 5.256824 5.020798 4.304184 7.400395 3.789800 0.000000 11.893844 10.713091 3.819025 6.283556 7.578127 4.299678 2.485238 5.027769 8.386417 1.429683 6.566811 5.728896 3.760634 9.744778 2.495957 2.822115 0.000000 10.711627 9.901964 3.826245 5.826598 6.757027 4.975651 2.469833 4.421801 7.571697 2.838370 6.618292 6.265206 5.137275 8.696998 4.284532 1.401766 2.439723 0.000000 11.861009 10.871153 4.333872 6.637237 7.751768 5.168847 2.867645 5.268387 8.561523 2.462793 7.189460 6.569820 4.922940 9.797472 3.781345 2.451918 1.399429 1.424611 0.000000 1.406271 1.249773 7.245006 5.105899 3.921256 7.634944 8.346827 6.018826 2.550328 9.586776 5.662666 6.913460 8.988232 1.516164 9.847089 8.461728 10.721729 9.717568 10.788060 0.000000 5.056698 4.908903 4.073348 2.164520 1.107620 4.879986 5.057617 2.649290 2.182883 6.435362 3.455718 4.610638 6.302170 2.778853 6.942040 5.052206 7.513703 6.360854 7.491681 4.210243 0.000000 5.086919 4.807174 4.567438 2.166247 1.109501 4.878068 5.842191 3.339489 2.177648 7.055358 2.780606 4.129011 6.298182 2.771025 7.223291 6.203086 8.304834 7.579115 8.538165 4.174149 1.778695 0.000000 6.995547 6.342727 2.189096 2.148654 2.727750 3.459455 2.782730 1.095531 3.684773 4.213626 3.424179 3.908879 4.683095 4.785634 4.971897 2.697618 5.184607 4.045162 5.128313 5.978838 2.373817 3.601449 0.000000 4.062035 2.935558 4.536962 2.793414 2.187427 5.072998 5.570826 3.399174 1.105863 6.795873 3.609558 4.665774 6.404936 2.180555 7.131904 5.750866 7.914032 7.026030 8.021363 2.814822 2.539812 3.093569 3.426249 0.000000 4.103679 2.769002 4.982746 2.796945 2.192319 5.071473 6.287024 3.958261 1.105462 7.381440 2.976445 4.194786 6.400920 2.176799 7.403735 6.777673 8.663224 8.137986 8.999632 2.766585 3.099912 2.538988 4.362704 1.766050 0.000000 6.581462 5.373909 3.954287 2.188737 2.755734 3.454236 5.420572 3.431642 3.205029 6.232410 1.096933 2.165982 4.662795 4.426777 5.890157 6.331334 7.643777 7.702277 8.286108 5.344110 3.803050 2.645543 4.325014 3.803851 2.659117 0.000000 8.855649 7.343729 3.465464 3.450634 4.723838 2.179200 4.683372 3.910198 5.271546 4.917482 2.167490 1.096658 2.707920 6.694264 4.084647 5.977550 6.323074 7.153167 7.306711 7.529388 5.579005 4.865259 5.005525 5.485902 4.764279 2.499353 0.000000 10.788330 9.208700 3.481934 4.920695 6.416756 2.190643 3.972778 4.650509 7.070298 3.459897 4.102748 2.709479 1.096466 8.581612 2.156929 5.400649 4.650743 6.207376 5.898372 9.438336 7.019362 6.775734 5.620968 6.999401 6.756620 4.796492 2.455328 0.000000 2.682410 3.126309 6.627402 4.214472 2.790598 6.993106 7.833375 5.307811 2.194362 9.112507 4.788301 6.174903 8.417438 1.109112 9.342590 8.005229 10.311959 9.335123 10.418348 2.130160 3.095919 2.542363 5.321120 3.106292 2.564589 4.379379 6.809878 8.861581 0.000000 2.564703 3.217753 6.333386 4.248455 2.831753 7.022714 7.306411 4.944158 2.201475 8.677235 5.231932 6.528671 8.446921 1.106907 9.157231 7.195285 9.723919 8.421014 9.621046 2.137537 2.597589 3.145973 4.629219 2.549753 3.107362 5.176224 7.353095 9.071163 1.764284 0.000000 12.187626 10.700272 3.974934 6.228378 7.730392 3.459839 3.482900 5.402462 8.470674 2.191151 5.897607 4.653450 2.157245 9.972580 1.096453 4.651238 2.704811 4.898596 4.100610 10.878412 8.037319 8.278658 6.052851 8.172464 8.407786 6.814347 4.790136 2.498452 10.404129 10.242117 0.000000 8.654876 8.014640 2.787299 4.048796 4.737637 4.215751 2.191506 2.703239 5.582112 3.461061 5.121275 5.181789 4.973678 6.614041 4.685394 1.094327 3.916131 2.151659 3.434105 7.706191 4.243054 5.588562 2.017471 5.111344 6.266321 6.134580 6.223601 6.054664 7.232436 6.299889 5.623132 0.000000 12.867309 11.592425 4.687679 7.170848 8.526185 4.915276 3.471350 5.982559 9.315052 2.179688 7.301936 6.321087 4.080227 10.713121 2.703267 3.918777 1.096708 3.439210 2.170218 11.661140 8.526526 9.219809 6.225259 8.850329 9.514966 8.349127 6.766750 4.784058 11.266319 10.742147 2.447694 5.012836 0.000000 10.875866 10.241710 4.708453 6.460832 7.207054 5.953479 3.458307 5.071557 7.990405 3.933947 7.397553 7.181912 6.208979 8.978931 5.380107 2.166596 3.430824 1.095577 2.186663 9.985852 6.663579 8.044404 4.487406 7.409731 8.664290 8.458234 8.117549 7.286544 9.645776 8.575183 5.976213 2.470455 4.343901 0.000000 12.810546 11.850968 5.429280 7.718712 8.799279 6.236098 3.963021 6.340730 9.594041 3.456997 8.284697 7.646223 5.892596 10.796601 4.664827 3.441683 2.170685 2.189024 1.095408 11.767968 8.489487 9.591962 6.138995 9.019623 10.056801 9.381279 8.354007 6.816190 11.438073 10.572524 4.797091 4.331490 2.507821 2.517570 0.000000 0.995963 2.392466 9.174668 7.061476 5.811601 9.597070 10.217541 7.930863 4.510354 11.474746 7.618707 8.869584 10.938890 3.274330 11.777105 10.224511 12.558835 11.418376 12.541676 1.970908 5.961357 5.966918 7.791434 4.681510 4.692649 7.235127 9.446314 11.378537 3.575136 3.500969 12.802667 9.409001 13.511667 11.584174 13.480757 0.000000 C18H16O2 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 0 248.19139999999987 AuxInfo=1/0/N:19,18,9,5,17,16,14,11,12,15,13,8,4,10,6,7,3,20,1,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:36OO1C3C3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3s4;s5;s7;s4;s6s11;s6;s9;s10s13;s7;s10;s16;s17s18;s1s2s14;s5;s5;s8;s9;s9;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7326537 0.1280533 0.1150734 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= 11628 NPrTT= 59808 LenC2= 9752 LenP2D= 31437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.72D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.553770350406 -844.570558889985 -0.016788539579 -844.763064123932 -0.192505233947 -844.109953692472 0.653110431460 -844.837483169754 -0.727529477283 -844.892191924741 -0.054708754987 -844.894675803601 -0.002483878860 -844.894814576806 -0.000138773205 -844.894824975885 -0.000010399079 -844.894931067767 -0.000106091882 -844.894930201759 0.000000866008 -844.894931379143 -0.000001177385 -844.894931352747 0.000000026396 -844.894931387450 -0.000000034703 -844.894931389087 -0.000000001637 -844.894931389117 -0.000000000030 -844.894931389139 -0.000000000022 -844.894931389 17 8.406009587764e+02 -4.645541903271e+03 1.620566570329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605197. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 7.26D+02 1.74D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.56D+02 2.61D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.77D-01 8.32D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.80D-04 1.15D-03. 72 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 7.62D-08 2.14D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.12D-11 3.07D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.88D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.457 -29.700 219.449 31.240 12.838 113.053 547.395 -70.893 481.075 90.072 45.468 204.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2538.700S 2017-06-28T21:43:23.000+02:00 -18.81281 -18.77107 -10.04196 -9.92267 -9.91888 -9.91868 -9.91661 -9.91638 -9.91554 -9.90763 -9.90705 -9.90651 -9.90630 -9.90622 -9.90621 -9.90613 -9.90559 -9.90524 -9.90440 -9.90403 -1.01893 -0.93923 -0.80236 -0.77422 -0.74588 -0.72912 -0.70417 -0.69505 -0.66623 -0.65547 -0.63726 -0.58410 -0.57266 -0.55663 -0.54101 -0.52874 -0.52346 -0.47856 -0.47009 -0.45140 -0.44491 -0.43900 -0.42719 -0.42043 -0.40982 -0.40040 -0.38631 -0.38146 -0.37894 -0.37484 -0.37064 -0.36044 -0.35409 -0.34772 -0.33882 -0.33166 -0.32457 -0.32019 -0.31250 -0.30923 -0.29868 -0.28895 -0.28316 -0.27917 -0.27655 -0.25501 -0.23682 -0.23356 -0.20390 -0.19141 -0.06885 -0.06426 -0.05437 -0.02941 -0.00618 0.03090 0.03625 0.07515 0.08337 0.08555 0.10136 0.10653 0.11148 0.11777 0.12632 0.12800 0.13183 0.13252 0.13802 0.14579 0.14919 0.15613 0.16596 0.16922 0.18212 0.18647 0.19666 0.20001 0.20804 0.21426 0.22147 0.22571 0.22853 0.23419 0.23668 0.24439 0.25518 0.26357 0.26691 0.26932 0.27592 0.28237 0.28767 0.29411 0.29882 0.31314 0.31861 0.32389 0.32745 0.33859 0.34123 0.34762 0.35444 0.35705 0.36201 0.36445 0.36987 0.37366 0.37796 0.38252 0.38434 0.38696 0.39725 0.39837 0.40239 0.41037 0.41291 0.41987 0.42850 0.43283 0.44288 0.44873 0.46239 0.46685 0.47514 0.48457 0.49098 0.49437 0.49979 0.51436 0.52910 0.54402 0.56173 0.56515 0.57884 0.59376 0.60371 0.61013 0.61588 0.62046 0.62392 0.64386 0.66235 0.67054 0.67824 0.70577 0.70600 0.72284 0.76038 0.77000 0.78990 0.80163 0.81662 0.82140 0.84312 0.85522 0.88659 0.89162 0.90419 0.92746 0.94083 0.94547 0.96418 0.97360 0.98793 0.99070 1.00716 1.01461 1.02068 1.03207 1.05497 1.06368 1.09884 1.11839 1.12735 1.14534 1.16777 1.18436 1.20125 1.20869 1.22850 1.24752 1.28198 1.31161 1.32787 1.40453 1.42823 1.44464 1.45046 1.51677 1.55999 1.67292 22.27193 22.39376 22.46052 22.49563 22.54696 22.57231 22.58729 22.59812 22.64288 22.65661 22.67391 22.68779 22.69495 22.74066 22.76421 22.77805 22.78175 22.81291 41.44824 41.51851 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 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 -0.418030 -0.228002 0.216018 0.548622 -0.568795 0.433549 0.186755 -0.607356 -0.382431 0.420750 -0.422066 -0.458296 -0.475970 -0.472284 -0.480633 -0.369568 -0.434482 -0.264476 -0.247437 0.172708 0.208591 0.203692 0.227096 0.233490 0.236936 0.234784 0.237502 0.236795 0.249700 0.253740 0.234592 0.222883 0.239229 0.226927 0.228686 0.376780 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 -0.041250 -0.228002 0.216018 0.548622 -0.156512 0.433549 0.186755 -0.380260 0.087995 0.420750 -0.187282 -0.220793 -0.239176 0.031155 -0.246041 -0.146685 -0.195252 -0.037549 -0.018751 0.172708 0.00000 -1.58964423e-01 -2.25053573e-01 -5.44025143e-01 3.04457247e+02 -2.96999032e+01 2.19448863e+02 3.12399481e+01 1.28376564e+01 1.13053231e+02 -6.4286 -4.1008 -0.0006 0.0004 0.0006 3.8797 12.5591 19.0061 36.8103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4975 19.0015 36.7783 76.1586 79.8359 89.4438 106.4976 153.1517 183.1524 202.7765 242.9770 251.7985 324.2535 340.2488 401.5368 415.0360 429.3322 442.0366 463.2282 488.7198 505.6295 520.1753 538.1288 566.9969 584.6772 623.3625 636.3921 642.9925 698.5439 709.8825 730.5760 742.1004 756.4378 767.1123 803.8285 814.8559 843.8425 858.7319 860.3238 870.7185 886.0252 894.2166 907.4650 954.4922 966.3133 983.2899 991.2883 1008.8192 1018.5124 1039.6599 1051.7049 1061.3650 1083.7234 1096.4418 1135.8092 1153.8316 1165.1943 1176.9043 1201.4456 1230.8323 1232.3409 1233.8768 1252.0530 1255.6611 1274.0818 1281.4926 1287.9798 1313.4909 1335.3427 1369.0127 1390.1615 1400.3720 1408.1196 1431.9365 1438.3194 1447.6238 1452.3100 1467.6919 1483.2154 1513.1028 1522.7534 1574.1807 1611.4243 1627.7330 1630.3137 1669.9099 2966.5474 2983.9899 3007.2118 3019.9130 3035.3029 3072.4696 3114.2219 3117.8469 3120.7230 3129.3092 3134.8594 3139.1909 3143.5663 3149.6335 3164.3733 3511.0304 9.5580 6.4722 5.4523 2.1226 3.2431 3.2388 3.9764 4.8996 3.8029 4.4315 4.1179 5.1251 3.5910 3.7440 5.9686 3.2962 3.0020 4.6906 3.8153 3.6284 2.0329 3.9509 3.9474 3.3281 4.4463 6.9339 3.3194 1.3579 5.0299 5.8428 2.3890 1.1833 1.4146 4.1757 2.0113 1.4558 1.5796 2.9862 2.0939 3.7876 1.6773 3.5655 2.1363 1.3673 1.3723 1.3831 1.3836 3.4707 3.3885 2.1088 2.7297 2.0668 2.4785 2.1899 1.2628 1.2980 1.2388 1.0861 2.0018 1.6737 1.5653 2.1985 1.3844 1.3888 1.4829 1.4377 1.2492 2.0815 1.5762 1.8364 3.8922 3.9153 2.5263 3.0726 1.0850 3.3777 2.6432 1.0971 1.1016 3.6230 3.8174 7.6040 5.8449 6.7058 6.6936 8.2879 1.0604 1.0622 1.0602 1.0994 1.0978 1.1036 1.0866 1.0861 1.0861 1.0896 1.0902 1.0973 1.0980 1.0931 1.0997 1.0639 0.0009 0.0014 0.0043 0.0073 0.0122 0.0153 0.0266 0.0677 0.0752 0.1074 0.1432 0.1915 0.2224 0.2554 0.5670 0.3345 0.3260 0.5400 0.4824 0.5106 0.3062 0.6299 0.6735 0.6304 0.8955 1.5875 0.7921 0.3308 1.4461 1.7348 0.7513 0.3840 0.4769 1.4478 0.7657 0.5695 0.6627 1.2974 0.9131 1.6919 0.7758 1.6798 1.0365 0.7339 0.7550 0.7879 0.8011 2.0811 2.0710 1.3430 1.7789 1.3718 1.7150 1.5511 0.9598 1.0181 0.9909 0.8863 1.7025 1.4939 1.4006 1.9721 1.2787 1.2902 1.4182 1.3911 1.2210 2.1158 1.6559 2.0279 4.4318 4.5238 2.9513 3.7120 1.3225 4.1704 3.2847 1.3925 1.4279 4.8871 5.2152 11.1020 8.9423 10.4680 10.4822 13.6170 5.4981 5.5723 5.6489 5.9075 5.9589 6.1384 6.2087 6.2206 6.2322 6.2866 6.3124 6.3709 6.3928 6.3891 6.4880 7.7274 0.9222 0.2329 0.3289 0.3159 0.3549 0.1797 1.2031 0.5940 0.2671 1.4168 0.6701 4.5414 0.3424 1.7305 6.0520 3.6682 8.7668 17.9833 2.6117 2.8566 29.5094 6.2685 1.7263 14.6060 13.7489 4.9252 12.0500 128.6302 5.2019 0.2984 0.2389 12.0318 56.6866 1.1690 0.0112 6.8613 6.2711 34.4723 43.7762 4.6495 11.7375 1.5013 6.7472 2.4485 4.1299 0.4293 0.0893 117.3277 100.5827 8.0585 52.1711 9.9897 60.8680 9.6710 2.4249 5.0789 2.9765 0.3996 2.5237 3.2478 12.3731 0.6234 5.3482 11.2485 31.8730 2.1989 0.5027 1.2953 34.1622 43.2877 1.9239 1.2865 0.1482 5.5753 25.4113 0.8981 12.2990 0.4451 17.8808 14.2115 5.7214 0.6575 8.0957 0.5768 10.9240 197.8213 37.1479 13.7955 23.1537 11.2065 0.3807 32.6839 8.8877 1.1143 2.8017 15.1079 5.0348 16.4224 38.7163 41.6157 32.7516 19.9731 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 0.04 -0.18 0.09 -0.25 0.51 -0.22 0.02 -0.04 0.02 0.00 -0.09 0.07 0.01 -0.11 0.06 -0.02 -0.04 0.07 0.05 -0.01 -0.02 0.03 -0.06 0.03 -0.03 -0.05 0.03 0.04 0.02 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