Gaussian 09 GINC-KIMIK2022 CBGUSER 000082716 EM64L-G09RevD.01 12-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 224.1699999999999 0 1 AuxInfo=1/0/N:6,17,18,7,9,8,10,11,13,12,14,3,4,5,15,16,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:36OOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s11s13;s2s12s14;s1;s2;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22000.inp" -scrdir="/scratch/" chk=000082716.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 000082716 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 17 17 17 18 18 18 15 17 16 18 4 5 6 19 7 9 8 10 20 21 22 11 23 12 24 13 25 14 26 15 27 16 28 15 29 16 30 31 32 33 34 35 36 1.361 1.4269 1.3612 1.4268 1.4911 1.5338 1.5499 1.101 1.395 1.3949 1.3741 1.3742 1.0952 1.0956 1.0964 1.3949 1.0868 1.3949 1.0852 1.395 1.0854 1.3948 1.0842 1.3949 1.0866 1.3948 1.0867 1.3948 1.0847 1.3949 1.0847 1.0953 1.0953 1.0949 1.095 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 4 4 4 5 5 6 3 3 7 3 3 8 3 3 3 20 20 21 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 5 6 19 6 19 19 7 9 9 8 10 10 20 21 22 21 22 22 11 23 23 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 15 29 29 16 30 30 11 13 13 12 14 14 31 32 33 32 33 33 34 35 36 35 36 36 117.0692 117.0653 112.9952 114.8758 106.0403 111.0739 107.4587 103.5352 120.037 119.968 119.9951 118.4969 118.433 123.0701 112.8082 110.8897 110.169 108.123 106.8245 107.818 120.003 120.8407 119.1562 118.4653 122.1216 119.4131 119.9952 122.0149 117.9887 118.4597 122.7461 118.7895 120.0032 119.6681 120.3286 120.0005 119.6689 120.3306 120.012 116.1833 123.8047 120.0088 116.1761 123.8149 119.9719 120.0366 119.9915 119.9726 120.0318 119.9956 111.5464 111.546 107.1679 112.2749 106.9745 106.9779 107.1671 111.5497 111.5507 106.9661 106.9762 112.2767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 18 18 16 16 16 5 5 6 6 19 19 4 4 6 6 19 19 4 4 4 5 5 5 19 19 19 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 17 17 17 16 16 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 11 13 31 32 33 12 14 34 35 36 7 9 7 9 7 9 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 11 23 11 23 13 25 13 25 12 24 12 24 14 26 14 26 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 12 179.9957 -0.0306 63.2155 -63.2291 179.9913 179.9992 -0.035 179.9714 63.2044 -63.2489 -87.195 92.7725 143.9518 -36.0808 30.265 -149.7676 118.3582 -61.6705 -110.8548 69.1165 1.7346 -178.2942 70.0485 -51.3967 -170.6785 -59.7539 178.8009 59.5191 -174.8078 63.7471 -55.5348 179.9863 0.1051 0.0188 -179.8624 -179.9746 -0.3761 -0.0072 179.5914 179.9796 -0.0133 0.0098 -179.9831 -179.9739 -0.7754 -0.0041 179.1945 -0.0123 -179.9861 179.8709 -0.1029 -0.0046 179.9855 179.9885 -0.0214 -0.011 179.9061 -179.6256 0.2916 -0.0068 179.8324 -179.2376 0.6016 179.9677 -0.0059 -0.0586 179.9677 179.9599 -0.0059 -0.0301 -179.996 -179.9561 0.0175 0.1334 -179.8929 -179.9541 0.0117 0.2196 -179.8146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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= 10440 NPrTT= 53082 LenC2= 9181 LenP2D= 29802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.90D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00220 0.00437 0.01326 0.01338 0.01539 0.01645 0.02140 0.02152 0.02155 0.02156 0.02157 0.02158 0.02159 0.02163 0.02167 0.02169 0.02190 0.02191 0.02206 0.02224 0.02233 0.02279 0.02330 0.02384 0.04124 0.05337 0.05426 0.05579 0.06505 0.09994 0.10026 0.10688 0.10691 0.13865 0.15310 0.15952 0.15977 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16015 0.16021 0.16035 0.16065 0.16175 0.18464 0.19060 0.21691 0.21980 0.22057 0.22787 0.23041 0.23998 0.24173 0.24517 0.25002 0.25052 0.26343 0.27602 0.28842 0.30366 0.33682 0.33825 0.34028 0.34126 0.34208 0.34210 0.34214 0.34236 0.34250 0.34264 0.34604 0.35162 0.35201 0.35247 0.35303 0.35367 0.35443 0.35524 0.35785 0.38880 0.41454 0.42253 0.42621 0.42912 0.43828 0.44931 0.46396 0.46464 0.46495 0.46774 0.48246 0.49256 0.52644 0.53728 0.56423 RFO step: Lambda=-1.31040634D-08. 1 2 0.00111991 0.00000053 0.00000036 0.00000014 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 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 2.65717 2.76526 2.65811 2.76556 2.90501 2.90482 2.93186 2.09934 2.69194 2.67015 2.68353 2.67390 2.08948 2.08959 2.08631 2.65246 2.07261 2.65970 2.07412 2.67823 2.06905 2.67086 2.07201 2.68133 2.06815 2.67709 2.06807 2.67202 2.06822 2.67795 2.06815 2.09360 2.09369 2.07874 2.07878 2.09343 2.09357 2.04757 2.04756 1.96521 1.98735 1.86643 1.91542 1.85980 1.86143 2.07680 2.15529 2.05097 2.10084 2.12353 2.05760 1.94088 1.94556 1.91836 1.89459 1.87514 1.88710 2.12381 2.07885 2.08049 2.12045 2.08437 2.07836 2.12566 2.09364 2.06388 2.12202 2.08206 2.07898 2.09091 2.12176 2.07051 2.08928 2.12251 2.07138 2.08485 2.08361 2.11472 2.08487 2.08454 2.11377 2.01282 2.18021 2.09015 2.01453 2.17649 2.09215 1.94413 1.94433 1.83625 1.90995 1.91392 1.91396 1.83579 1.94419 1.94462 1.91399 1.91373 1.91018 -3.13928 0.00175 1.06904 -1.06897 3.14156 -3.13763 -0.00166 3.13939 1.06703 -1.07153 -1.01191 2.14727 3.07645 -0.04756 1.02505 -2.09895 2.41971 -0.77623 -1.63025 1.45699 0.37881 -2.81714 1.10175 -1.01512 -3.10723 -1.11914 3.04718 0.95507 -3.12716 1.03916 -1.05295 -3.12159 0.02883 0.00346 -3.12930 3.12321 -0.01485 -0.00104 -3.13910 3.08784 -0.05675 -0.00141 3.13718 -3.08657 0.07212 0.00197 -3.12253 -0.00291 3.13884 3.12985 -0.01159 -0.00099 3.13578 -3.13958 -0.00282 -0.00190 -3.13976 3.13622 -0.00164 -0.00012 -3.13659 3.12440 -0.01206 3.14090 -0.00016 -0.00084 3.14128 3.13914 0.00287 0.00223 -3.13403 -3.13849 0.00251 -0.00071 3.14029 -3.13807 -0.00233 -0.00169 3.13405 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00004 -0.00004 -0.00003 -0.00004 -0.00006 0.00006 0.00004 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 0.00004 -0.00002 -0.00007 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00012 0.00013 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00004 -0.00006 0.00003 0.00003 0.00003 -0.00089 -0.00108 -0.00089 -0.00107 -0.00087 -0.00106 0.00150 0.00149 0.00154 0.00154 0.00149 0.00148 0.00093 0.00093 0.00089 0.00087 0.00086 0.00083 0.00092 0.00091 0.00087 -0.00021 -0.00016 -0.00004 0.00001 0.00019 0.00020 0.00001 0.00002 -0.00004 -0.00010 -0.00004 -0.00010 0.00006 0.00000 0.00005 -0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00006 0.00003 0.00002 0.00005 0.00001 0.00004 -0.00002 -0.00003 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00005 0.00006 -0.00001 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00005 -0.00001 0.00006 -0.00004 0.00009 -0.00004 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00005 0.00005 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00000 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 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0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00007 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00008 0.00008 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00009 0.00007 0.00010 0.00007 0.00006 0.00011 0.00013 -0.00025 -0.00024 -0.00026 -0.00097 -0.00099 -0.00089 -0.00091 -0.00093 -0.00095 0.00139 0.00122 0.00134 0.00117 0.00134 0.00117 0.00123 0.00119 0.00116 0.00125 0.00121 0.00118 0.00127 0.00123 0.00120 -0.00014 -0.00015 -0.00011 -0.00013 0.00013 0.00021 0.00011 0.00019 -0.00008 -0.00007 0.00008 0.00009 0.00011 0.00004 -0.00006 -0.00013 0.00004 0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00003 -0.00005 -0.00011 -0.00013 -0.00002 -0.00003 0.00006 0.00005 0.00002 0.00005 0.00005 0.00008 -0.00003 -0.00005 -0.00007 -0.00009 -0.00002 -0.00005 0.00000 -0.00003 0.00005 0.00007 0.00006 0.00008 2.65715 2.76528 2.65808 2.76557 2.90490 2.90497 2.93186 2.09934 2.69195 2.67013 2.68352 2.67389 2.08948 2.08961 2.08632 2.65247 2.07262 2.65972 2.07413 2.67828 2.06907 2.67092 2.07199 2.68134 2.06816 2.67710 2.06808 2.67201 2.06823 2.67795 2.06816 2.09360 2.09368 2.07875 2.07880 2.09343 2.09356 2.04755 2.04757 1.96524 1.98733 1.86646 1.91535 1.85981 1.86145 2.07680 2.15530 2.05096 2.10075 2.12360 2.05759 1.94091 1.94557 1.91834 1.89461 1.87509 1.88713 2.12382 2.07889 2.08044 2.12045 2.08442 2.07831 2.12566 2.09365 2.06387 2.12201 2.08205 2.07900 2.09092 2.12170 2.07056 2.08930 2.12248 2.07140 2.08486 2.08356 2.11475 2.08489 2.08449 2.11380 2.01283 2.18022 2.09014 2.01453 2.17652 2.09213 1.94410 1.94435 1.83623 1.90998 1.91392 1.91396 1.83579 1.94419 1.94461 1.91399 1.91372 1.91021 -3.13918 0.00182 1.06914 -1.06890 -3.14157 -3.13752 -0.00153 3.13914 1.06680 -1.07179 -1.01288 2.14628 3.07556 -0.04847 1.02413 -2.09990 2.42110 -0.77501 -1.62890 1.45817 0.38014 -2.81597 1.10298 -1.01393 -3.10607 -1.11789 3.04839 0.95625 -3.12589 1.04039 -1.05175 -3.12173 0.02868 0.00335 -3.12943 3.12334 -0.01464 -0.00093 -3.13891 3.08776 -0.05682 -0.00134 3.13727 -3.08646 0.07216 0.00191 -3.12266 -0.00287 3.13885 3.12990 -0.01157 -0.00101 3.13579 -3.13962 -0.00282 -0.00193 -3.13981 3.13611 -0.00177 -0.00014 -3.13662 3.12446 -0.01202 3.14092 -0.00011 -0.00079 3.14136 3.13911 0.00282 0.00216 -3.13412 -3.13852 0.00246 -0.00071 3.14026 -3.13802 -0.00226 -0.00163 3.13413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.004547 0.001120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.876677e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 17 17 17 18 18 18 15 17 16 18 4 5 6 19 7 9 8 10 20 21 22 11 23 12 24 13 25 14 26 15 27 16 28 15 29 16 30 31 32 33 34 35 36 1.4061 1.4633 1.4066 1.4635 1.5373 1.5372 1.5515 1.1109 1.4245 1.413 1.4201 1.415 1.1057 1.1058 1.104 1.4036 1.0968 1.4075 1.0976 1.4173 1.0949 1.4134 1.0965 1.4189 1.0944 1.4167 1.0944 1.414 1.0945 1.4171 1.0944 1.1079 1.1079 1.1 1.1 1.1078 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 4 4 4 5 5 6 3 3 7 3 3 8 3 3 3 20 20 21 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 5 6 19 6 19 19 7 9 9 8 10 10 20 21 22 21 22 22 11 23 23 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 15 29 29 16 30 30 11 13 13 12 14 14 31 32 33 32 33 33 34 35 36 35 36 36 117.3172 117.3163 112.5983 113.8665 106.9383 109.7455 106.5589 106.6522 118.9917 123.4893 117.5118 120.3691 121.6691 117.8915 111.2044 111.4726 109.9141 108.552 107.4377 108.1229 121.6855 119.1092 119.2034 121.4928 119.4258 119.0812 121.7915 119.9566 118.2516 121.5829 119.293 119.117 119.8006 121.5678 118.6317 119.707 121.6111 118.6814 119.4533 119.3819 121.1644 119.454 119.4351 121.1102 115.326 124.917 119.7569 115.424 124.7036 119.8716 111.3905 111.402 105.2091 109.4321 109.6598 109.6618 105.1833 111.394 111.4188 109.6638 109.6485 109.4452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 18 18 16 16 16 5 5 6 6 19 19 4 4 6 6 19 19 4 4 4 5 5 5 19 19 19 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 17 17 17 16 16 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 11 13 31 32 33 12 14 34 35 36 7 9 7 9 7 9 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 11 23 11 23 13 25 13 25 12 24 12 24 14 26 14 26 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 -179.8672 0.1003 61.2517 -61.2476 -180.0022 -179.7729 -0.0949 179.8737 61.1364 -61.3942 -57.9781 123.0295 176.2676 -2.7247 58.7312 -120.2612 138.6391 -44.4749 -93.4063 83.4797 21.704 -161.41 63.1255 -58.162 -178.0309 -64.1222 174.5904 54.7214 -179.173 59.5395 -60.3294 -178.854 1.6518 0.1985 -179.2957 178.9468 -0.8509 -0.0594 -179.8571 176.9205 -3.2516 -0.0809 179.747 -176.8473 4.1321 0.1129 -178.9077 -0.1664 179.8423 179.3273 -0.6639 -0.0564 179.667 -179.885 -0.1615 -0.1091 -179.895 179.6919 -0.0939 -0.0071 -179.7133 179.0151 -0.6911 179.9602 -0.0091 -0.0484 179.9823 179.8594 0.1646 0.1279 -179.5669 -179.8224 0.1437 -0.0405 179.9256 -179.798 -0.1333 -0.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:6,17,18,7,9,8,10,11,13,12,14,3,4,5,15,16,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:36OOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s11s13;s2s12s14;s1;s2;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.409257 0.000000 5.642082 5.642272 0.000000 4.150937 6.374289 1.491145 0.000000 6.398911 4.108444 1.533828 2.522521 0.000000 6.448953 6.365772 1.549879 2.563196 2.542506 0.000000 3.658327 6.864971 2.500378 1.394972 3.325868 3.775529 0.000000 7.327844 3.658442 2.500413 3.549805 1.374133 3.512554 3.973155 0.000000 3.658882 6.951978 2.499468 1.394923 3.374466 2.959035 2.416060 4.618181 0.000000 6.462577 3.658925 2.499613 3.073525 1.374165 3.137369 4.029009 2.416053 3.408794 0.000000 2.386383 7.831067 3.782021 2.416140 4.558961 4.911604 1.394904 5.262880 2.789844 5.019348 0.000000 8.239997 2.386498 3.782073 4.719989 2.379322 4.684316 5.106323 1.394903 5.649086 2.789816 6.285389 0.000000 2.387078 7.907291 3.781400 2.416048 4.594448 4.315765 2.789682 5.765268 1.394957 4.536506 2.415896 6.733642 0.000000 7.480998 2.387271 3.781405 4.372986 2.379188 4.409817 5.149837 2.789660 4.712108 1.394796 6.082902 2.415937 5.716934 0.000000 1.360953 8.308199 4.281129 2.789984 5.080257 5.129344 2.416102 6.035351 2.416171 5.231482 1.394925 7.010097 1.394830 6.331214 0.000000 8.308520 1.361164 4.281108 5.053659 2.747280 5.049513 5.607321 2.415992 5.687762 2.416061 6.645149 1.394838 6.713019 1.394908 7.139390 0.000000 1.426881 10.069622 6.418705 4.965950 7.159920 6.993887 4.793314 8.232741 4.103915 7.009385 3.670680 9.101734 2.709199 8.012205 2.378148 9.002792 0.000000 9.720705 1.426761 6.418695 7.006914 4.924683 7.021471 7.600758 4.793228 7.332993 4.103759 8.433619 3.670611 8.192956 2.709203 8.706562 2.378173 10.209189 0.000000 6.040003 6.064499 1.100985 2.083974 2.139647 2.100721 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6.642643 2.552488 1.424515 3.103962 3.904776 0.000000 7.695788 3.688085 2.566442 3.771516 1.420061 3.401519 4.092750 0.000000 3.768213 7.638406 2.599380 1.412982 3.698631 2.955093 2.425968 5.011325 0.000000 6.418198 3.766059 2.578535 3.044112 1.414965 3.323658 3.478190 2.428709 3.905197 0.000000 2.386910 7.697089 3.859518 2.469791 4.430509 5.056745 1.403620 5.457002 2.815092 4.555717 0.000000 8.621132 2.386721 3.870050 4.945435 2.466917 4.609942 5.117734 1.407455 6.152877 2.817673 6.392648 0.000000 2.500504 8.587171 3.902612 2.472885 4.880035 4.370381 2.818277 6.193214 1.417259 4.900776 2.450331 7.265668 0.000000 7.495968 2.501296 3.883498 4.416034 2.468700 4.557156 4.641301 2.819951 5.287587 1.413359 5.640044 2.452523 6.195116 0.000000 1.406112 8.612820 4.393414 2.857091 5.175742 5.247974 2.441928 6.378145 2.445137 5.174229 1.418901 7.367745 1.413971 6.348700 0.000000 8.534725 1.406611 4.387390 5.207963 2.851392 5.086651 5.349374 2.442135 6.269635 2.444489 6.474055 1.416654 7.268581 1.417111 7.357234 0.000000 1.463314 10.794825 6.678533 5.160269 7.509026 7.259899 4.891459 8.775867 4.306638 7.340116 3.725214 9.733001 2.890420 8.452841 2.450909 9.590882 0.000000 9.991570 1.463471 6.663652 7.263566 5.153307 7.264380 7.290448 4.892415 8.156854 4.300581 8.181167 3.724472 8.975488 2.888176 8.986293 2.451456 10.983279 0.000000 6.173089 6.183168 1.110924 2.142996 2.137851 2.151519 2.795843 2.612361 3.279165 3.428950 4.121719 4.012436 4.478608 4.596412 4.813470 4.825861 7.138360 7.217936 0.000000 6.628737 6.383191 2.206945 2.889831 2.821068 1.105705 4.249782 3.883168 2.926335 3.135508 5.269353 4.893176 4.274555 4.322605 5.282463 5.075098 7.121665 7.012411 3.088900 0.000000 6.547479 7.525707 2.210375 2.855912 3.499246 1.105762 4.191512 4.333855 2.894714 4.332251 5.194834 5.616767 4.220266 5.620653 5.209470 6.163646 7.045465 8.360919 2.501003 1.795355 0.000000 7.689816 6.187680 2.189244 3.531365 2.724508 1.104030 4.726869 3.161071 4.049938 3.648871 5.978408 4.280188 5.466293 4.659712 6.290886 4.919628 8.354202 7.128750 2.482018 1.781318 1.789151 0.000000 4.548616 6.069980 2.730827 2.179973 2.902585 4.254818 1.096778 3.558593 3.421466 3.425352 2.162247 4.487678 3.914994 4.386432 3.432241 4.843158 5.851533 6.833225 2.721609 4.723940 4.674449 4.876544 0.000000 8.050143 4.551152 2.762114 4.066161 2.180080 3.515403 4.385729 1.097579 5.328816 3.426330 5.774866 2.165017 6.538316 3.917497 6.724180 3.432197 9.143746 5.852875 2.366464 4.248544 4.264018 3.128373 3.798856 0.000000 4.655306 7.912194 2.827720 2.177233 3.977755 2.565825 3.427197 5.274473 1.094893 4.189585 3.909793 6.423259 2.162506 5.563437 3.426672 6.546030 4.946478 8.424615 3.570742 2.340483 2.347064 3.650760 4.338624 5.568061 0.000000 5.701246 4.662809 2.782006 2.766777 2.173136 3.385878 3.295612 3.425161 3.282182 1.096458 4.140666 3.914012 4.136454 2.169779 4.506047 3.434106 6.496345 4.952933 3.794523 2.955201 4.266369 3.971860 3.562705 4.336599 3.561929 0.000000 2.563669 8.008374 4.737584 3.467565 5.134804 6.041210 2.185468 6.006116 3.909371 5.224909 1.094419 6.823005 3.432846 6.144058 2.167772 6.886569 4.023488 8.462079 4.880323 6.292187 6.210856 6.905120 2.511834 6.306407 5.003945 4.897338 0.000000 9.567912 2.564606 4.754522 5.894123 3.464988 5.444364 6.001848 2.189355 7.144091 3.911880 7.281820 1.094376 8.267731 3.435353 8.326660 2.166267 10.722342 4.024439 4.712713 5.815714 6.401752 4.969646 5.267622 2.514699 7.408464 5.008142 7.639321 0.000000 2.793592 9.454201 4.772572 3.453289 5.786324 4.969871 3.912556 7.133172 2.174514 5.729316 3.450876 8.200593 1.094456 7.006537 2.190623 8.147733 2.590123 9.765448 5.382663 4.738594 4.691056 6.071968 5.009290 7.483510 2.472515 4.871867 4.346041 9.220835 0.000000 7.679753 2.792040 4.749031 5.066368 3.450720 5.339439 5.245517 3.914211 5.756124 2.171555 6.054937 3.451858 6.512095 1.094418 6.646515 2.192857 8.556105 2.584969 5.554964 4.924687 6.379526 5.520423 5.093620 5.011776 6.019872 2.484759 6.516168 4.347045 7.237319 0.000000 2.133367 11.264635 6.671523 5.209556 7.691075 7.105070 5.120493 8.948124 4.230736 7.681313 4.093717 10.016071 2.876827 8.896260 2.774659 9.995410 1.107883 11.552693 7.053896 7.032264 6.726818 8.196009 6.122435 9.212455 4.736477 6.868623 4.520484 10.990404 2.384325 9.092940 0.000000 2.133547 10.542012 6.680812 5.211702 7.415389 7.136971 5.122106 8.752692 4.231693 7.075661 4.095222 9.641674 2.875640 8.138480 2.774828 9.369980 1.107932 10.617965 7.294235 6.832413 6.997096 8.234989 6.121184 9.223719 4.738640 6.132602 4.522378 10.675540 2.381963 8.132422 1.808769 0.000000 2.048390 11.578205 7.673737 6.141648 8.449070 8.325779 5.716559 9.681411 5.373545 8.245831 4.435121 10.594896 3.963565 9.292615 3.329603 10.421225 1.100020 11.716050 8.092109 8.200907 8.118975 9.414526 6.596997 10.051405 6.043430 7.413624 4.493105 11.567143 3.683915 9.347400 1.804846 1.804909 0.000000 11.019798 2.048201 7.662300 8.311296 6.135202 8.254175 8.296055 5.718517 9.239185 5.368006 9.186286 4.434763 10.060601 3.961639 10.035964 3.329948 12.035418 1.100045 8.151067 8.033168 9.354536 8.042411 7.772878 6.599339 9.506980 6.049923 9.411017 4.494605 10.860283 3.678624 12.622204 11.678318 12.744095 0.000000 9.355269 2.133478 6.662923 7.038000 5.200158 7.422510 6.899101 5.118657 7.906661 4.220938 7.642174 4.091522 8.576169 2.870825 8.454683 2.774306 10.365701 1.107794 7.247921 7.157173 8.489139 7.442763 6.456590 6.119209 8.286937 4.736989 7.829056 4.519537 9.372304 2.373521 11.012607 10.009169 11.029709 1.804838 0.000000 10.050306 2.133841 6.650208 7.263972 5.206247 7.041775 7.474742 5.123998 8.009903 4.227398 8.365198 4.095401 8.857617 2.875892 9.020878 2.776550 10.926038 1.107867 7.324156 6.644291 8.138557 6.905578 7.161906 6.125456 8.153071 4.750369 8.760230 4.524473 9.558321 2.381992 11.467454 10.467096 11.701037 1.804728 1.808790 0.000000 0.8400436 0.1743726 0.1579952 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= 210 210 210 210 210 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 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= 10440 NPrTT= 53082 LenC2= 9054 LenP2D= 29336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.66D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.574734637427 -769.676592302280 -0.101857664853 -769.832106696683 -0.155514394403 -769.508744573867 0.323362122816 -769.839802781707 -0.331058207840 -769.877462287258 -0.037659505551 -769.877622591368 -0.000160304110 -769.877655391026 -0.000032799658 -769.877507035029 0.000148355997 -769.877506793684 0.000000241345 -769.877507844103 -0.000001050420 -769.877508018402 -0.000000174299 -769.877508061065 -0.000000042663 -769.877508063322 -0.000000002257 -769.877508063443 -0.000000000121 -769.877508063486 -0.000000000043 -769.877508063476 0.000000000010 -769.877508063 17 7.672720531406e+02 -4.266034707985e+03 1.492562102565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70343041e-01 -5.49763952e-01 1.05757093e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 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 -0.021388815 -0.009838544 -0.028547069 0.029536632 0.000293933 -0.022211269 0.014561065 0.022113820 -0.000269801 0.009237819 0.006183190 0.012820025 -0.052517739 0.031054963 0.007831896 0.000027799 -0.002757463 -0.000935987 -0.006252922 -0.003473582 -0.005557435 0.021589215 -0.002842698 -0.013305124 -0.005165237 -0.005409146 0.000196186 0.013406273 -0.016423616 0.008253878 -0.001874630 0.000879256 -0.017566175 0.011857586 0.007497603 -0.015780617 0.009273465 0.002991000 0.017942799 -0.014875280 -0.005542588 0.017302660 0.006487526 0.001920477 0.013771283 -0.010283714 -0.002017299 0.009122696 -0.015793441 -0.011092638 0.002264298 0.014337566 -0.013091943 0.001785737 0.002809056 0.002141847 -0.006391208 0.000316464 -0.004254718 0.005113928 -0.005932554 0.002774574 0.000682033 0.004998671 0.002641707 -0.000723696 0.003663542 0.003201417 -0.003885869 -0.002791906 0.005139032 -0.002872208 0.003637956 0.003609598 0.004790898 -0.006754896 -0.000038640 0.002938781 -0.004608937 -0.002352370 -0.003962870 0.006005017 -0.001469677 -0.003024073 -0.005999121 -0.004138575 0.001381340 0.005606964 -0.005356211 0.000823944 0.001194534 0.004379396 0.008326781 0.005603463 -0.002215312 0.007272625 -0.003386504 -0.001432520 -0.005531172 0.004964401 0.000643858 -0.004301925 -0.007658275 -0.004286513 0.003571734 -0.003831043 0.000568382 0.008672976 0.052517739 0.010864138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.902078294060 -769.902274109142 -0.000195815082 -769.902274396731 -0.000000287589 -769.902133854502 0.000140542229 -769.902132210631 0.000001643871 -769.902134801522 -0.000002590892 -769.902134815221 -0.000000013699 -769.902134854905 -0.000000039684 -769.902134855239 -0.000000000334 -769.902134855396 -0.000000000157 -769.902134855402 -0.000000000005 -769.902134855 11 7.659584444697e+02 -4.213335404450e+03 1.467072262867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787689 -18.786684 -9.957893 -9.957423 -9.948231 -9.947195 -9.909518 -9.903246 -9.902295 -9.901474 -9.900895 -9.900341 -9.899654 -9.898467 -9.897585 -9.896925 -9.896775 -9.882771 -0.962756 -0.961665 -0.779324 -0.766608 -0.720707 -0.679627 -0.673615 -0.670221 -0.658142 -0.624734 -0.620407 -0.568375 -0.547847 -0.540935 -0.525055 -0.501913 -0.475975 -0.471693 -0.434603 -0.428151 -0.418393 -0.409129 -0.408098 -0.398902 -0.395392 -0.394117 -0.375156 -0.371693 -0.369416 -0.363092 -0.358956 -0.342843 -0.332736 -0.329036 -0.319571 -0.312098 -0.302501 -0.297741 -0.287829 -0.274652 -0.272866 -0.267154 -0.260031 -0.222643 -0.219824 -0.188946 -0.179478 -0.036851 -0.028922 -0.022591 -0.016307 0.047284 0.048241 0.087104 0.093084 0.095648 0.097716 0.100922 0.103279 0.108197 0.122803 0.143652 0.146028 0.148103 0.153950 0.156135 0.161878 0.167196 0.169974 0.170548 0.171617 0.173793 0.179646 0.189863 0.194762 0.197592 0.199561 0.206993 0.217580 0.225477 0.233760 0.234572 0.247172 0.254250 0.264148 0.275797 0.280010 0.292270 0.295948 0.298393 0.301798 0.307046 0.311074 0.323255 0.328068 0.343225 0.346052 0.350435 0.355318 0.362339 0.370971 0.376180 0.378530 0.390016 0.395853 0.401031 0.404916 0.406141 0.420444 0.421997 0.429209 0.436825 0.440534 0.441064 0.445601 0.457057 0.464397 0.477107 0.478240 0.493181 0.504843 0.517828 0.519284 0.557221 0.563083 0.574561 0.590614 0.617510 0.627318 0.636439 0.640296 0.655576 0.662453 0.683153 0.725232 0.730597 0.758352 0.763626 0.787029 0.791302 0.795770 0.810290 0.855702 0.865878 0.869569 0.878884 0.919481 0.930059 0.932434 0.967817 0.980283 0.985810 1.004278 1.032943 1.042776 1.048110 1.049889 1.058085 1.062153 1.072815 1.083053 1.095548 1.099152 1.104739 1.115954 1.126451 1.135234 1.160868 1.211293 1.219028 1.244311 1.300280 1.317715 1.372689 1.408874 1.452620 1.486741 1.524839 1.794898 1.797160 22.283388 22.367138 22.514631 22.515814 22.545843 22.563223 22.586056 22.586366 22.612865 22.646816 22.665877 22.721764 22.726682 22.740302 22.790930 22.797948 41.564199 41.565087 29.116537 29.116556 15.957062 15.957159 15.958375 15.958377 15.957476 15.955139 15.955093 15.954551 15.954580 15.954358 15.954868 15.954360 15.954460 15.954506 15.954505 15.956488 2.538859 2.538303 1.479778 1.542770 1.521092 1.649642 1.587122 1.641709 1.590701 1.671994 1.590873 1.498860 1.445971 1.501829 1.609132 1.384995 1.322825 1.516066 1.283086 1.389064 1.359228 1.154586 1.154405 1.320195 1.195426 1.206937 1.268633 1.195652 1.319270 1.392108 1.230238 1.252224 1.099246 1.127347 1.318079 1.395907 1.522746 1.386671 1.588043 1.956336 1.930725 1.555625 1.578897 1.125973 1.149059 1.695881 1.670665 1.340412 1.410524 1.614165 1.615155 1.872472 1.881527 1.217920 1.180044 1.379647 1.303713 1.315462 1.607664 1.138610 1.280358 1.203069 1.158470 1.338646 1.309212 1.458734 1.321711 1.504424 1.191580 1.301976 1.259930 1.438572 1.212079 1.462393 1.609491 1.543329 1.372695 1.207975 1.342212 1.223415 1.119982 1.122333 1.367010 1.322328 1.396433 1.478778 1.442893 1.590548 1.875762 1.503832 2.004883 1.391250 1.559060 1.444999 1.399127 1.733750 1.700814 1.539060 1.708701 1.845593 1.693102 1.725090 1.500841 1.765327 1.852294 1.899047 1.880951 2.128884 1.674223 2.125030 1.760400 2.003543 1.595613 1.682888 1.938101 2.253334 2.286748 2.017308 1.700577 1.868385 1.938960 1.998572 2.134872 1.860846 1.906043 2.111581 2.143729 3.005434 2.434428 2.907504 2.657639 2.351679 2.573918 1.846724 2.418159 2.424233 2.587397 2.345234 2.725022 2.736150 2.417147 2.371075 2.564633 2.896188 2.609139 2.688577 2.797746 2.714214 2.911009 2.980848 2.924365 2.942347 2.894676 2.827021 2.790966 2.740829 2.569403 2.810140 2.937732 2.791448 2.862674 2.834024 2.854505 2.949824 2.704920 2.615223 2.718524 2.739886 2.644663 2.651211 2.767182 2.751813 2.757861 2.782257 2.802345 2.937424 2.964080 3.059390 5.374107 5.362142 57.409417 57.405847 57.391061 57.391088 57.409900 57.406912 57.408425 57.409004 57.396772 57.401359 57.397967 57.394825 57.392930 57.396630 57.380958 57.384732 105.841438 105.841449 7.659584444697D+02 PT3726.800S 2017-06-12T18:02:32.000+02:00 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 H H H H H H H H H H H H H H H H H H -0.238238 -0.237271 -0.414223 0.551257 0.604225 -0.744529 -0.424164 -0.469625 -0.398686 -0.412802 -0.360310 -0.360183 -0.427461 -0.409717 0.335434 0.333970 -0.564306 -0.564389 0.204822 0.212674 0.227390 0.232016 0.238816 0.243863 0.225623 0.239156 0.248432 0.249115 0.245528 0.247216 0.222047 0.221802 0.249567 0.249071 0.222843 0.221038 0.00000 -9.94719 -9.90952 -9.90325 -9.90229 -9.90147 -9.90089 -9.90034 -9.89965 -9.89847 -9.89759 -9.89692 -9.89678 -9.88277 -0.96276 -0.96167 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-0.20962 1.17439 0.81396 0.75219 0.40424 0.87892 0.88268 0.82103 -0.09410 -0.19089 0.03542 1.17426 0.81427 0.72433 0.70820 0.92538 0.90534 0.87246 0.24433 0.22060 0.15743 1.17439 0.81402 0.75150 0.55268 0.89018 0.81660 0.90577 0.14024 0.15744 0.15907 1.17439 0.81404 0.75036 0.55812 0.89624 0.89813 0.81772 0.09293 0.22113 0.21699 1.17438 0.81396 0.74711 0.58834 0.87464 0.82541 0.91438 0.08684 0.20478 0.19922 1.17438 0.81396 0.74918 0.57113 0.90854 0.89053 0.81373 0.13357 0.09512 0.23753 1.17434 0.81409 0.74845 0.55225 0.87890 0.84306 0.90610 0.08372 0.20448 0.15849 1.17434 0.81410 0.74806 0.54931 0.91893 0.87656 0.83202 0.13983 0.08874 0.21480 1.17431 0.81410 0.74344 0.53796 0.89973 0.84257 0.89575 0.15959 0.19113 0.11450 1.17432 0.81411 0.74533 0.53394 0.89293 0.90867 0.83553 0.04477 0.18565 0.22024 1.17448 0.81402 0.77543 0.32904 0.79271 0.79829 0.93592 -0.00994 0.12126 -0.04315 1.17448 0.81403 0.77551 0.32791 0.78169 0.88864 0.85599 0.01464 -0.05100 0.10768 1.17435 0.81432 0.74809 0.68563 0.82927 0.96479 0.84103 0.13917 0.20441 0.13676 1.17435 0.81432 0.74808 0.68590 0.96521 0.74767 0.92215 0.22380 0.08471 0.17237 0.51350 0.26820 0.51089 0.27031 0.51148 0.27019 0.51142 0.25329 0.51555 0.24197 0.51655 0.25066 0.51829 0.23829 0.51509 0.24036 0.51205 0.24044 0.51208 0.24071 0.51611 0.24799 0.51599 0.24687 0.51179 0.26864 0.51185 0.26946 0.51324 0.24294 0.51327 0.24331 0.51181 0.26802 0.51185 0.26895 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 H H H H H H H H H H H H H H H H H H -0.267096 -0.267626 -0.353677 0.448016 0.522157 -0.746601 -0.361876 -0.440057 -0.429054 -0.387686 -0.363877 -0.356693 -0.373069 -0.355483 0.311931 0.310443 -0.537812 -0.538569 0.218293 0.218806 0.218337 0.235292 0.242478 0.232790 0.243424 0.244550 0.247515 0.247215 0.235900 0.237145 0.219567 0.218689 0.243823 0.243427 0.220172 0.219205 0.00000 -3.73637335e-01 -4.08013094e-01 8.88318246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9497 -1.0371 2.2579 2.6600 -95.5216 -98.7089 -104.5909 -4.8831 -6.4667 -4.6537 4.0855 0.8983 -4.9838 -4.8831 -6.4667 -4.6537 -90.4668 -1.2394 -25.9472 33.7518 -72.1175 53.7562 -11.7442 3.2131 -5.2655 -6.2281 -6400.4511 -1284.3985 -587.9365 -113.7016 -32.6261 -122.8989 -95.0729 131.9730 -69.6428 -1203.8006 -1290.6810 -314.9144 -133.1627 21.2150 -11.3824 0 -769.9021349 8.803E-9 1.091E-5 3.0374896,0.6678339,-3.7053235,-3.6304937,-4.8078509,-3.4599092 C01 [X(C16H18O2)] -0.3736373 -0.4080131 0.8883182 @ 0.000006787 0.000005309 -0.000009290 -0.000012028 0.000015638 0.000006130 -0.000048749 0.000013260 0.000004754 0.000018121 0.000013977 0.000025710 0.000031889 -0.000016093 -0.000013077 0.000002214 -0.000009830 -0.000002590 0.000003832 0.000007126 -0.000001294 -0.000028347 0.000010370 0.000013657 0.000023772 0.000009766 -0.000008981 -0.000021100 -0.000006895 0.000006730 -0.000004436 -0.000002037 -0.000000446 0.000014117 -0.000014126 0.000001752 -0.000022609 -0.000017526 -0.000015674 0.000016718 -0.000001033 -0.000004871 -0.000013198 -0.000002752 0.000007962 0.000023803 -0.000012713 -0.000011457 0.000004650 0.000003572 0.000012676 -0.000008783 -0.000011613 0.000000425 0.000005635 0.000002143 0.000001894 0.000010337 -0.000002192 0.000005887 -0.000010413 -0.000002391 0.000008389 0.000002906 -0.000001198 0.000002119 -0.000002270 0.000000432 -0.000007132 0.000008641 0.000002289 0.000002031 -0.000004362 0.000006290 0.000006198 0.000000297 0.000002585 -0.000001393 0.000006022 0.000005995 -0.000008185 0.000001548 0.000007256 0.000001320 -0.000000054 0.000000099 0.000006703 -0.000003372 -0.000006150 0.000003703 -0.000000442 0.000004259 -0.000006019 -0.000001661 -0.000000557 -0.000005793 -0.000004038 -0.000001906 -0.000008733 0.000003501 -0.000001873 -0.000006171 -0.000001484 0.000000641 -0.000004702 0.000002554 -0.000000122 -0.000002231 224.1699999999999 AuxInfo=1/0/N:6,17,18,7,9,8,10,11,13,12,14,3,4,5,15,16,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:36OOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s11s13;s2s12s14;s1;s2;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000082716 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:6,17,18,7,9,8,10,11,13,12,14,3,4,5,15,16,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:36OOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s11s13;s2s12s14;s1;s2;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7463.inp" -scrdir="/scratch/" chk=000082716-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000082716 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 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 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 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 (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| 0.000215 0.000067 0.071750 0.028840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.858885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.4025536615 216 504 216 65 65 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 0 224.1699999999999 AuxInfo=1/0/N:6,17,18,7,9,8,10,11,13,12,14,3,4,5,15,16,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:36OOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s11s13;s2s12s14;s1;s2;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.723935 0.000000 5.794291 5.789979 0.000000 4.259816 6.591158 1.537264 0.000000 6.519296 4.254864 1.537165 2.557759 0.000000 6.637543 6.439652 1.551472 2.588483 2.526135 0.000000 3.685422 6.642643 2.552487 1.424514 3.103963 3.904775 0.000000 7.695788 3.688086 2.566442 3.771515 1.420060 3.401519 4.092749 0.000000 3.768213 7.638406 2.599380 1.412983 3.698632 2.955093 2.425969 5.011324 0.000000 6.418198 3.766060 2.578535 3.044112 1.414965 3.323657 3.478190 2.428709 3.905197 0.000000 2.386910 7.697090 3.859518 2.469791 4.430510 5.056745 1.403621 5.457002 2.815093 4.555718 0.000000 8.621132 2.386721 3.870050 4.945435 2.466916 4.609941 5.117734 1.407455 6.152877 2.817674 6.392648 0.000000 2.500504 8.587171 3.902612 2.472885 4.880036 4.370381 2.818277 6.193214 1.417259 4.900776 2.450331 7.265668 0.000000 7.495968 2.501297 3.883498 4.416034 2.468700 4.557155 4.641301 2.819952 5.287587 1.413359 5.640044 2.452524 6.195116 0.000000 1.406113 8.612820 4.393413 2.857090 5.175742 5.247974 2.441927 6.378144 2.445137 5.174228 1.418900 7.367744 1.413971 6.348699 0.000000 8.534725 1.406612 4.387391 5.207963 2.851392 5.086651 5.349374 2.442136 6.269636 2.444489 6.474056 1.416653 7.268582 1.417112 7.357234 0.000000 1.463313 10.794825 6.678532 5.160269 7.509026 7.259899 4.891459 8.775866 4.306638 7.340116 3.725214 9.733000 2.890420 8.452841 2.450909 9.590882 0.000000 9.991570 1.463470 6.663652 7.263566 5.153307 7.264379 7.290448 4.892416 8.156854 4.300582 8.181168 3.724472 8.975488 2.888176 8.986293 2.451456 10.983279 0.000000 6.173089 6.183169 1.110925 2.142996 2.137851 2.151519 2.795844 2.612360 3.279165 3.428950 4.121720 4.012435 4.478608 4.596412 4.813470 4.825861 7.138361 7.217936 0.000000 6.628737 6.383192 2.206945 2.889830 2.821068 1.105705 4.249781 3.883167 2.926334 3.135508 5.269353 4.893176 4.274555 4.322604 5.282463 5.075098 7.121664 7.012411 3.088900 0.000000 6.547479 7.525707 2.210375 2.855912 3.499246 1.105762 4.191512 4.333854 2.894714 4.332251 5.194834 5.616767 4.220265 5.620653 5.209470 6.163646 7.045464 8.360919 2.501003 1.795355 0.000000 7.689815 6.187681 2.189244 3.531365 2.724508 1.104029 4.726868 3.161070 4.049937 3.648871 5.978408 4.280187 5.466293 4.659712 6.290885 4.919628 8.354201 7.128750 2.482017 1.781318 1.789151 0.000000 4.548616 6.069980 2.730827 2.179972 2.902586 4.254818 1.096777 3.558594 3.421466 3.425352 2.162246 4.487678 3.914993 4.386432 3.432240 4.843159 5.851532 6.833226 2.721610 4.723939 4.674449 4.876544 0.000000 8.050143 4.551153 2.762114 4.066161 2.180080 3.515403 4.385728 1.097579 5.328815 3.426330 5.774866 2.165017 6.538315 3.917497 6.724180 3.432198 9.143745 5.852875 2.366464 4.248544 4.264017 3.128373 3.798856 0.000000 4.655306 7.912195 2.827720 2.177234 3.977756 2.565825 3.427198 5.274473 1.094893 4.189585 3.909793 6.423259 2.162506 5.563437 3.426672 6.546030 4.946478 8.424615 3.570743 2.340483 2.347064 3.650759 4.338624 5.568061 0.000000 5.701246 4.662810 2.782006 2.766778 2.173136 3.385878 3.295612 3.425161 3.282183 1.096457 4.140666 3.914012 4.136454 2.169779 4.506047 3.434106 6.496345 4.952932 3.794524 2.955201 4.266370 3.971860 3.562705 4.336599 3.561930 0.000000 2.563668 8.008375 4.737584 3.467565 5.134805 6.041210 2.185469 6.006116 3.909372 5.224909 1.094419 6.823005 3.432845 6.144058 2.167771 6.886570 4.023487 8.462079 4.880324 6.292186 6.210856 6.905120 2.511833 6.306407 5.003945 4.897337 0.000000 9.567912 2.564606 4.754522 5.894124 3.464988 5.444364 6.001848 2.189356 7.144092 3.911881 7.281821 1.094377 8.267731 3.435353 8.326660 2.166267 10.722342 4.024439 4.712713 5.815714 6.401752 4.969647 5.267623 2.514700 7.408465 5.008142 7.639321 0.000000 2.793592 9.454201 4.772572 3.453289 5.786325 4.969871 3.912556 7.133171 2.174514 5.729316 3.450876 8.200593 1.094456 7.006537 2.190623 8.147734 2.590123 9.765447 5.382664 4.738594 4.691057 6.071968 5.009290 7.483509 2.472515 4.871867 4.346040 9.220836 0.000000 7.679753 2.792040 4.749030 5.066368 3.450720 5.339438 5.245517 3.914211 5.756125 2.171555 6.054938 3.451858 6.512095 1.094418 6.646515 2.192857 8.556105 2.584969 5.554964 4.924687 6.379526 5.520423 5.093620 5.011776 6.019873 2.484758 6.516168 4.347045 7.237319 0.000000 2.133367 11.264635 6.671522 5.209556 7.691075 7.105070 5.120493 8.948123 4.230736 7.681312 4.093717 10.016070 2.876826 8.896260 2.774659 9.995410 1.107884 11.552692 7.053896 7.032263 6.726818 8.196008 6.122434 9.212454 4.736476 6.868623 4.520484 10.990405 2.384325 9.092939 0.000000 2.133546 10.542013 6.680812 5.211703 7.415390 7.136971 5.122107 8.752692 4.231693 7.075661 4.095223 9.641674 2.875641 8.138480 2.774828 9.369980 1.107933 10.617965 7.294236 6.832413 6.997096 8.234990 6.121183 9.223719 4.738641 6.132602 4.522378 10.675541 2.381963 8.132422 1.808770 0.000000 2.048391 11.578206 7.673737 6.141648 8.449071 8.325779 5.716559 9.681411 5.373545 8.245831 4.435121 10.594897 3.963566 9.292616 3.329604 10.421225 1.100020 11.716050 8.092110 8.200907 8.118976 9.414526 6.596997 10.051405 6.043431 7.413624 4.493105 11.567143 3.683915 9.347400 1.804847 1.804909 0.000000 11.019797 2.048201 7.662300 8.311296 6.135202 8.254174 8.296054 5.718517 9.239185 5.368007 9.186286 4.434763 10.060601 3.961639 10.035963 3.329948 12.035418 1.100045 8.151067 8.033168 9.354536 8.042411 7.772878 6.599339 9.506981 6.049922 9.411017 4.494605 10.860282 3.678623 12.622203 11.678318 12.744095 0.000000 9.355269 2.133478 6.662923 7.038000 5.200158 7.422509 6.899100 5.118658 7.906661 4.220938 7.642174 4.091522 8.576169 2.870825 8.454682 2.774306 10.365700 1.107794 7.247921 7.157172 8.489139 7.442762 6.456590 6.119209 8.286937 4.736988 7.829056 4.519537 9.372304 2.373521 11.012606 10.009169 11.029709 1.804838 0.000000 10.050305 2.133841 6.650208 7.263972 5.206247 7.041773 7.474741 5.123997 8.009903 4.227397 8.365198 4.095401 8.857616 2.875892 9.020877 2.776550 10.926037 1.107867 7.324155 6.644291 8.138557 6.905577 7.161906 6.125455 8.153071 4.750368 8.760229 4.524472 9.558320 2.381992 11.467453 10.467095 11.701037 1.804728 1.808789 0.000000 C16H18O2 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 0 224.1699999999999 AuxInfo=1/0/N:6,17,18,7,9,8,10,11,13,12,14,3,4,5,15,16,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:36OOCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s11s13;s2s12s14;s1;s2;s3;s6;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8400436 0.1743726 0.1579952 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= 10440 NPrTT= 53082 LenC2= 9054 LenP2D= 29336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.66D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -769.630285364805 -769.722603568640 -0.092318203835 -769.861467239453 -0.138863670813 -769.550458176655 0.311009062798 -769.865308945562 -0.314850768907 -769.901997852187 -0.036688906625 -769.902074560380 -0.000076708193 -769.902118165382 -0.000043605002 -769.902150347656 -0.000032182274 -769.902149980367 0.000000367289 -769.902151027681 -0.000001047314 -769.902151124038 -0.000000096357 -769.902151176269 -0.000000052231 -769.902151179021 -0.000000002753 -769.902151179044 -0.000000000022 -769.902151179065 -0.000000000021 -769.902151179109 -0.000000000044 -769.902151179 17 7.659583138066e+02 -4.213335255044e+03 1.467072236397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754458. 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= 23436 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= 9.82D-15 1.00D-09 XBig12= 4.08D+02 1.07D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.11D+02 1.97D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 5.55D-01 6.71D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 2.64D-04 1.20D-03. 68 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 2.16D-08 1.02D-05. 7 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 1.33D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 7.45D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 510 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.514 -3.099 161.069 -18.107 2.933 136.655 396.955 -14.454 295.451 -54.506 7.495 272.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2430.300S 2017-06-12T18:12:54.000+02:00 -18.78769 -18.78669 -9.95789 -9.95742 -9.94823 -9.94719 -9.90953 -9.90325 -9.90229 -9.90147 -9.90089 -9.90034 -9.89965 -9.89846 -9.89759 -9.89692 -9.89678 -9.88277 -0.96276 -0.96166 -0.77933 -0.76661 -0.72071 -0.67963 -0.67361 -0.67022 -0.65815 -0.62473 -0.62041 -0.56837 -0.54784 -0.54094 -0.52505 -0.50191 -0.47598 -0.47169 -0.43460 -0.42815 -0.41839 -0.40913 -0.40810 -0.39890 -0.39539 -0.39412 -0.37516 -0.37169 -0.36942 -0.36309 -0.35895 -0.34284 -0.33274 -0.32904 -0.31957 -0.31210 -0.30250 -0.29774 -0.28783 -0.27465 -0.27287 -0.26715 -0.26003 -0.22264 -0.21982 -0.18895 -0.17948 -0.03686 -0.02892 -0.02259 -0.01631 0.04728 0.04824 0.08710 0.09308 0.09564 0.09771 0.10092 0.10328 0.10819 0.12280 0.14366 0.14603 0.14810 0.15395 0.15614 0.16189 0.16720 0.16997 0.17054 0.17161 0.17379 0.17965 0.18986 0.19477 0.19759 0.19957 0.20698 0.21757 0.22548 0.23376 0.23455 0.24717 0.25424 0.26415 0.27579 0.27999 0.29226 0.29594 0.29839 0.30181 0.30706 0.31106 0.32322 0.32806 0.34320 0.34604 0.35043 0.35530 0.36233 0.37096 0.37618 0.37853 0.39002 0.39584 0.40103 0.40496 0.40614 0.42044 0.42200 0.42923 0.43679 0.44054 0.44105 0.44560 0.45706 0.46438 0.47711 0.47825 0.49318 0.50485 0.51783 0.51928 0.55722 0.56308 0.57454 0.59064 0.61751 0.62735 0.63644 0.64027 0.65562 0.66244 0.68320 0.72524 0.73058 0.75835 0.76365 0.78704 0.79130 0.79577 0.81029 0.85570 0.86587 0.86957 0.87889 0.91949 0.93008 0.93245 0.96781 0.98028 0.98580 1.00428 1.03293 1.04279 1.04813 1.04988 1.05810 1.06218 1.07282 1.08310 1.09554 1.09914 1.10474 1.11595 1.12645 1.13524 1.16086 1.21129 1.21903 1.24432 1.30027 1.31774 1.37268 1.40887 1.45264 1.48673 1.52483 1.79492 1.79717 22.28339 22.36714 22.51463 22.51582 22.54584 22.56322 22.58606 22.58636 22.61287 22.64681 22.66588 22.72176 22.72668 22.74030 22.79093 22.79795 41.56420 41.56509 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 H H H H H H H H H H H H H H H H H H -0.267092 -0.267656 -0.353488 0.447771 0.522001 -0.746664 -0.361986 -0.440081 -0.429020 -0.387623 -0.363894 -0.356741 -0.372981 -0.355493 0.311950 0.310574 -0.537788 -0.538590 0.218269 0.218828 0.218370 0.235304 0.242509 0.232777 0.243512 0.244584 0.247540 0.247243 0.235868 0.237131 0.219552 0.218670 0.243834 0.243438 0.220173 0.219202 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 O O C C C C C C C C C C C C C C C C -0.267092 -0.267656 -0.135219 0.447771 0.522001 -0.074163 -0.119478 -0.207304 -0.185508 -0.143039 -0.116354 -0.109498 -0.137113 -0.118362 0.311950 0.310574 0.144268 0.144222 0.00000 4.17571817e-01 -2.24563608e-01 -9.32906312e-01 2.48513621e+02 -3.09945335e+00 1.61069272e+02 -1.81067038e+01 2.93296669e+00 1.36655069e+02 -10.6918 -2.1739 -0.0007 -0.0002 0.0003 3.8807 22.9585 33.0732 37.7243 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 22.9172 32.8074 37.6659 74.8268 92.6318 121.9878 147.4603 156.3803 188.4157 218.6718 232.9005 255.8337 258.6133 281.7055 295.5258 331.1982 335.9673 411.6211 414.6405 422.9015 445.4071 483.7838 500.9308 522.8148 551.8004 570.7376 626.9285 632.3625 681.1951 722.4117 737.6288 746.9599 786.6509 813.3711 814.8035 818.3785 834.7250 840.4402 937.7754 944.6024 962.2188 968.7710 981.6025 989.3449 990.8968 1000.4482 1005.8041 1044.4970 1064.5254 1109.4079 1112.3418 1112.7173 1120.4982 1155.8809 1156.2360 1175.0028 1179.6676 1193.8811 1210.0534 1227.1825 1229.7051 1267.8811 1295.8226 1309.9045 1312.3478 1373.6454 1384.3817 1386.9715 1415.6032 1417.5739 1435.7264 1436.3098 1465.5766 1466.1236 1472.8344 1473.1826 1475.2989 1482.3431 1499.3731 1501.7879 1580.6417 1584.8243 1621.7493 1624.6511 2955.2640 2955.8605 2957.2432 2977.2643 3041.1699 3041.9513 3073.0850 3082.2692 3115.0689 3121.8843 3122.0290 3125.0806 3127.5264 3138.1946 3157.8701 3159.9246 3164.1629 3164.6300 3.5790 4.0647 4.0586 3.3237 3.5686 3.6369 4.0554 3.6234 3.3063 1.5585 1.3128 1.8474 2.6703 1.3577 2.2540 4.4325 4.3650 2.9720 2.9493 4.4504 4.1227 3.6005 3.3291 3.8504 2.3968 3.7132 6.3831 7.0514 3.2884 3.9657 3.3947 3.5276 4.8181 1.8486 2.0284 1.3590 1.5602 1.5847 1.3507 1.3628 1.3551 1.3540 2.6807 8.2867 5.4946 2.8003 2.2732 1.5632 2.4326 1.3541 1.2615 1.2605 1.3652 1.3491 1.3360 1.2861 1.3143 2.5105 1.7891 3.2713 2.9050 1.7006 1.4669 1.3572 1.3737 4.6799 2.2175 1.6737 3.4514 3.3038 1.1683 1.1729 1.0503 1.0501 1.0770 1.0761 1.0519 1.0755 2.3161 2.4221 7.1289 7.0858 6.4131 6.3214 1.0333 1.0334 1.0822 1.0354 1.1037 1.1038 1.1002 1.0992 1.0895 1.0988 1.0990 1.0891 1.0887 1.0871 1.0940 1.0948 1.0949 1.0956 0.0011 0.0026 0.0034 0.0110 0.0180 0.0319 0.0520 0.0522 0.0692 0.0439 0.0420 0.0712 0.1052 0.0635 0.1160 0.2865 0.2903 0.2967 0.2987 0.4690 0.4819 0.4965 0.4922 0.6201 0.4300 0.7126 1.4781 1.6613 0.8990 1.2194 1.0882 1.1596 1.7567 0.7205 0.7934 0.5363 0.6405 0.6595 0.6999 0.7164 0.7392 0.7487 1.5218 4.7789 3.1787 1.6514 1.3549 1.0048 1.6242 0.9819 0.9196 0.9195 1.0098 1.0620 1.0523 1.0462 1.0776 2.1083 1.5434 2.9026 2.5882 1.6107 1.4513 1.3720 1.3939 5.2028 2.5040 1.8970 4.0750 3.9117 1.4189 1.4257 1.3291 1.3300 1.3765 1.3760 1.3490 1.3924 3.0677 3.2185 10.4940 10.4858 9.9376 9.8306 5.3169 5.3196 5.5762 5.4075 6.0143 6.0177 6.1217 6.1527 6.2292 6.3096 6.3113 6.2668 6.2744 6.3078 6.4278 6.4406 6.4585 6.4647 0.6596 0.5133 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