Gaussian 09 GINC-KIMIK2132 CBGUSER 000094908 EM64L-G09RevD.01 21-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 328.2329999999998 0 1 AuxInfo=1/0/N:17,18,23,24,15,16,19,20,13,14,21,22,9,10,5,6,11,12,7,8,25,26,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s5;s6;s9;s10;s13s15;s14s16;s9;s10;s11;s12;s19s21;s20s22;s1s3s11;s2s4s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22222.inp" -scrdir="/scratch/" chk=000094908.chk nprocshared=8 mem=31GB #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 000094908 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 39 26 40 25 26 6 7 13 8 14 9 11 10 12 15 19 16 20 21 25 22 26 17 27 18 28 17 29 18 30 31 32 23 33 24 34 23 35 24 36 37 38 1.3587 0.9811 1.3586 0.9811 1.2315 1.2316 1.4539 1.4045 1.395 1.4045 1.395 1.4151 1.4043 1.4152 1.4043 1.4044 1.4045 1.4043 1.4045 1.3953 1.461 1.3951 1.461 1.3917 1.0883 1.3917 1.0882 1.3951 1.088 1.3952 1.088 1.0861 1.0861 1.3951 1.088 1.3951 1.0879 1.3917 1.0877 1.3917 1.0876 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 25 26 6 6 7 5 5 8 5 5 9 6 6 10 7 7 15 8 8 16 7 7 21 8 8 22 5 5 17 6 6 18 9 9 17 10 10 18 13 13 15 14 14 16 9 9 23 10 10 24 11 11 23 12 12 24 19 19 21 20 20 22 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 40 7 13 13 8 14 14 9 11 11 10 12 12 15 19 19 16 20 20 21 25 25 22 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 23 33 33 24 34 34 23 35 35 24 36 36 21 37 37 22 38 38 3 11 11 4 12 12 111.836 111.8436 124.6287 114.691 120.6803 124.6287 114.6912 120.68 119.2726 121.4452 119.2821 119.2673 121.4517 119.281 119.2759 119.2771 121.447 119.2861 119.2728 121.4411 120.6755 125.6007 113.7238 120.6826 125.5848 113.7327 120.0487 121.4215 118.5297 120.0463 121.421 118.5325 120.6812 120.5326 118.7862 120.6739 120.5425 118.7835 120.0413 120.0153 119.9434 120.0464 120.0127 119.9409 120.6741 120.5346 118.7913 120.6703 120.5374 118.7923 120.0415 121.0422 118.9163 120.041 121.0431 118.9159 120.0496 119.9302 120.0202 120.0523 119.9329 120.0148 122.614 112.2184 125.1677 122.6131 112.2199 125.1669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 39 39 40 40 7 7 13 13 6 6 13 13 6 6 7 7 5 5 14 14 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 19 19 7 7 15 15 8 8 20 20 8 8 16 16 7 7 25 25 7 7 21 21 8 8 26 26 8 8 22 22 5 5 27 27 6 6 28 28 9 9 29 29 10 10 30 30 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 26 26 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 3 11 4 12 8 14 8 14 9 11 9 11 17 27 17 27 10 12 10 12 18 28 18 28 15 19 15 19 21 25 21 25 16 20 16 20 22 26 22 26 17 29 17 29 23 33 23 33 18 30 18 30 24 34 24 34 23 35 23 35 1 3 1 3 24 36 24 36 2 4 2 4 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 38 0.34 -179.6153 0.3298 -179.6058 -89.9703 90.0112 90.0142 -90.0043 179.9849 -0.026 0.0012 179.9903 -179.9807 0.1451 0.0045 -179.8698 179.9851 -0.0174 0.0046 -179.9978 -179.9842 0.1536 -0.0018 -179.864 -0.0053 179.9815 -179.9946 -0.0078 -179.9895 0.0022 -0.0004 179.9913 -0.0045 179.9879 179.9979 -0.0097 -179.9918 -0.01 0.0057 179.9875 0.0037 -179.9791 -179.9828 0.0344 0.0077 179.9884 179.9942 -0.0251 0.0017 -179.9733 -179.9905 0.0345 0.0056 179.9908 179.9979 -0.0169 0.0089 -179.9714 -179.9837 0.036 -90.0432 90.0029 89.949 -90.0049 0.0025 -179.976 -179.9813 0.0402 -90.0448 90.0215 89.9381 -89.9956 -0.0061 179.9768 179.8718 -0.1454 -0.001 179.9799 179.8651 -0.1539 0.002 -179.9809 179.9851 0.0022 0.0011 -179.9799 179.9765 -0.0045 0.0008 179.9881 -179.9803 0.007 0.0026 179.9886 -179.9828 0.0032 -0.0091 -179.9964 179.9716 -0.0157 -0.0067 -179.9928 179.9722 -0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 15376 LenP2D= 49981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.99D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.01165 0.01337 0.01879 0.01885 0.01908 0.01968 0.02000 0.02000 0.02006 0.02027 0.02046 0.02078 0.02088 0.02091 0.02093 0.02095 0.02098 0.02121 0.02145 0.02161 0.02164 0.02165 0.02170 0.02171 0.02173 0.02176 0.02181 0.02182 0.02199 0.02238 0.02252 0.02388 0.02767 0.04614 0.05370 0.08187 0.13849 0.15751 0.15825 0.15988 0.15991 0.15993 0.15994 0.15996 0.15999 0.15999 0.15999 0.16001 0.16004 0.16025 0.19780 0.21574 0.22059 0.22075 0.22195 0.22599 0.23248 0.23426 0.23667 0.24041 0.24760 0.24775 0.24813 0.24883 0.24966 0.25164 0.25196 0.25311 0.32202 0.33805 0.35011 0.35022 0.35039 0.35042 0.35048 0.35056 0.35089 0.35101 0.35262 0.35264 0.35264 0.35279 0.36684 0.36921 0.37371 0.38809 0.39584 0.40608 0.41928 0.41993 0.43472 0.43663 0.43727 0.44526 0.44998 0.45599 0.45667 0.45679 0.45807 0.45838 0.45848 0.46064 0.46693 0.46702 0.46710 0.47902 0.51059 0.51173 0.52972 0.53993 0.68417 0.86329 0.90574 RFO step: Lambda=-1.16554112D-06. 1 2 3 0.00148124 0.00000199 0.00000000 0.00000229 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.67626 1.88233 2.67627 1.88233 2.36098 2.36097 2.83162 2.73672 2.65621 2.73651 2.65622 2.75076 2.74248 2.75066 2.74227 2.70826 2.70865 2.70828 2.70868 2.65807 2.82912 2.65807 2.82905 2.69004 2.07020 2.69008 2.07020 2.63152 2.07176 2.63158 2.07176 2.06930 2.06930 2.63171 2.07210 2.63177 2.07210 2.68861 2.06641 2.68867 2.06642 2.06854 2.06854 1.87809 1.87810 2.15501 2.03382 2.08763 2.15459 2.03427 2.08759 2.05416 2.18704 2.04166 2.05440 2.18660 2.04185 2.10162 2.10233 2.07916 2.10151 2.10223 2.07937 2.10170 2.17120 2.00517 2.10172 2.17082 2.00559 2.13159 2.07020 2.08097 2.13152 2.07024 2.08100 2.10420 2.07023 2.10866 2.10418 2.07024 2.10868 2.08461 2.08940 2.10858 2.08468 2.08938 2.10855 2.11166 2.06696 2.10452 2.11165 2.06697 2.10452 2.12279 2.06949 2.09040 2.12271 2.06954 2.09045 2.08228 2.11037 2.09026 2.08232 2.11036 2.09024 2.10307 1.93841 2.23938 2.10311 1.93830 2.23922 0.01408 -3.06007 0.01259 -3.05840 -2.17727 1.08962 1.08951 -1.92679 -2.94991 0.16343 0.06283 -3.10701 3.01216 -0.09756 -0.00934 -3.11907 -2.95108 0.16234 0.06159 -3.10818 3.01289 -0.09713 -0.00848 -3.11851 -0.07078 3.05727 3.09668 -0.05845 -3.01729 0.23860 0.09624 -2.93105 -0.06995 3.05802 3.09746 -0.05776 -3.01830 0.23683 0.09529 -2.93276 0.02449 -3.13105 -3.10374 0.02391 -0.01179 3.14016 3.11644 -0.01480 0.02449 -3.13129 -3.10365 0.02375 -0.01187 3.14002 3.11627 -0.01503 -0.06598 3.10965 2.97169 -0.13587 -2.48864 0.72702 0.76158 -2.30593 -0.06536 3.10973 2.97295 -0.13515 -2.49136 0.72777 0.75817 -2.30589 -0.03902 3.13935 3.07052 -0.03430 -0.03901 3.13910 3.07082 -0.03425 0.03081 3.13521 -3.09653 0.00787 0.03037 3.13503 -3.09672 0.00794 0.04589 -3.12097 -3.10628 0.01005 0.04558 -3.12089 -3.10653 0.01018 -0.00715 -3.12378 3.10000 -0.01662 -0.00711 -3.12412 3.10059 -0.01642 0.00002 -0.00001 0.00002 -0.00003 0.00005 0.00005 0.00007 -0.00009 0.00003 0.00019 0.00001 0.00000 -0.00003 0.00011 0.00024 0.00002 0.00005 0.00000 0.00002 0.00005 -0.00004 0.00005 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00008 0.00009 -0.00001 0.00023 -0.00024 0.00001 0.00006 -0.00010 0.00005 -0.00013 0.00024 -0.00011 -0.00002 -0.00002 0.00004 0.00007 0.00006 -0.00012 -0.00002 -0.00005 0.00007 -0.00003 0.00026 -0.00023 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00006 -0.00004 0.00006 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00005 0.00005 0.00003 0.00003 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0.00026 -0.00010 0.00009 0.00007 -0.00017 0.00014 0.00012 -0.00026 -0.00011 0.00036 -0.00021 -0.00013 0.00051 -0.00037 0.00007 -0.00011 0.00005 0.00010 -0.00012 0.00003 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00005 -0.00005 0.00002 0.00004 -0.00008 0.00003 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00020 -0.00017 -0.00002 0.00023 -0.00019 -0.00004 -0.00007 0.00005 0.00003 -0.00009 0.00005 0.00004 -0.00020 0.00001 0.00013 -0.00021 0.00006 0.00018 0.00014 0.00110 0.00078 0.00040 0.00166 0.00174 0.00177 0.00185 -0.00088 -0.00073 -0.00101 -0.00086 0.00048 0.00000 0.00059 0.00011 -0.00044 -0.00032 -0.00055 -0.00042 0.00020 -0.00016 0.00026 -0.00009 0.00079 0.00073 0.00065 0.00059 -0.00099 -0.00135 -0.00084 -0.00121 0.00048 0.00047 0.00036 0.00035 -0.00064 -0.00073 -0.00051 -0.00061 -0.00012 -0.00013 -0.00006 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00013 -0.00006 -0.00012 -0.00005 0.00004 0.00006 0.00003 0.00005 0.00049 0.00024 0.00086 0.00061 -0.00090 0.00017 -0.00125 -0.00018 0.00027 0.00023 0.00042 0.00037 0.00021 -0.00019 0.00011 -0.00029 0.00010 -0.00011 0.00059 0.00038 0.00010 -0.00001 0.00046 0.00035 -0.00034 -0.00013 -0.00033 -0.00011 -0.00017 -0.00006 -0.00024 -0.00013 -0.00038 -0.00002 -0.00038 -0.00002 -0.00028 -0.00005 -0.00030 -0.00007 0.00013 -0.00022 0.00039 0.00003 0.00013 -0.00010 0.00018 -0.00006 -0.00027 -0.00003 -0.00028 -0.00004 0.00008 0.00008 0.00011 -0.00017 -0.00003 0.00008 -0.00004 -0.00003 0.00004 0.00009 0.00028 0.00003 0.00005 0.00001 0.00002 -0.00002 -0.00010 -0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00011 0.00010 -0.00011 0.00003 0.00006 0.00037 -0.00048 0.00010 -0.00001 0.00002 0.00000 -0.00029 0.00051 -0.00023 0.00005 0.00003 -0.00008 0.00018 0.00015 -0.00033 0.00000 -0.00021 0.00027 -0.00003 0.00024 -0.00023 0.00003 -0.00006 0.00004 0.00011 -0.00011 0.00001 -0.00002 -0.00006 0.00008 0.00001 -0.00006 0.00006 -0.00005 -0.00001 0.00006 -0.00012 0.00002 0.00009 0.00001 -0.00006 0.00005 0.00002 -0.00006 0.00004 0.00007 -0.00005 -0.00001 0.00016 -0.00010 -0.00006 -0.00005 0.00007 -0.00002 -0.00009 0.00009 0.00000 -0.00011 0.00007 -0.00010 -0.00015 0.00019 0.00008 -0.00096 0.00111 0.00084 -0.00090 0.00090 0.00098 0.00111 0.00119 -0.00080 -0.00070 -0.00101 -0.00092 0.00045 0.00006 0.00066 0.00027 0.00055 0.00057 0.00042 0.00045 -0.00040 -0.00042 -0.00034 -0.00037 0.00072 0.00063 0.00063 0.00054 -0.00082 -0.00146 -0.00072 -0.00136 -0.00023 -0.00023 -0.00027 -0.00026 0.00035 0.00059 0.00037 0.00061 -0.00005 -0.00013 0.00004 -0.00004 -0.00007 -0.00006 -0.00016 -0.00016 -0.00006 0.00014 -0.00007 0.00014 0.00003 0.00010 0.00003 0.00010 0.00044 0.00014 0.00100 0.00069 -0.00295 -0.00067 -0.00354 -0.00127 -0.00027 0.00005 -0.00046 -0.00014 0.00037 -0.00153 0.00059 -0.00131 0.00003 -0.00011 0.00042 0.00028 0.00003 0.00019 0.00006 0.00022 -0.00034 -0.00020 -0.00025 -0.00012 0.00017 0.00001 -0.00004 -0.00020 -0.00024 -0.00001 -0.00025 -0.00002 0.00011 -0.00009 0.00004 -0.00016 0.00005 -0.00018 0.00036 0.00013 0.00001 0.00020 -0.00032 -0.00012 2.67599 1.88230 2.67599 1.88230 2.36106 2.36106 2.83173 2.73655 2.65618 2.73659 2.65618 2.75074 2.74252 2.75075 2.74255 2.70829 2.70870 2.70828 2.70869 2.65805 2.82902 2.65805 2.82902 2.69005 2.07021 2.69004 2.07021 2.63153 2.07176 2.63151 2.07176 2.06929 2.06929 2.63171 2.07210 2.63170 2.07210 2.68863 2.06640 2.68862 2.06640 2.06853 2.06853 1.87820 1.87820 2.15490 2.03385 2.08769 2.15496 2.03379 2.08769 2.05415 2.18706 2.04166 2.05412 2.18712 2.04163 2.10167 2.10236 2.07907 2.10168 2.10238 2.07904 2.10170 2.17099 2.00543 2.10169 2.17105 2.00536 2.13162 2.07014 2.08101 2.13163 2.07013 2.08101 2.10419 2.07017 2.10874 2.10419 2.07017 2.10874 2.08456 2.08939 2.10864 2.08455 2.08940 2.10864 2.11166 2.06691 2.10457 2.11167 2.06691 2.10456 2.12286 2.06944 2.09039 2.12287 2.06944 2.09039 2.08223 2.11044 2.09024 2.08223 2.11045 2.09024 2.10296 1.93848 2.23928 2.10296 1.93850 2.23930 0.01311 -3.05896 0.01342 -3.05930 -2.17637 1.09060 1.09062 -1.92560 -2.95071 0.16273 0.06181 -3.10793 3.01261 -0.09750 -0.00868 -3.11879 -2.95053 0.16291 0.06201 -3.10773 3.01249 -0.09755 -0.00883 -3.11887 -0.07006 3.05790 3.09732 -0.05791 -3.01810 0.23715 0.09552 -2.93242 -0.07018 3.05779 3.09719 -0.05802 -3.01795 0.23742 0.09567 -2.93214 0.02444 -3.13118 -3.10370 0.02387 -0.01186 3.14010 3.11627 -0.01496 0.02443 -3.13114 -3.10372 0.02389 -0.01184 3.14012 3.11630 -0.01492 -0.06553 3.10979 2.97269 -0.13517 -2.49159 0.72635 0.75804 -2.30720 -0.06563 3.10978 2.97249 -0.13529 -2.49099 0.72624 0.75875 -2.30720 -0.03899 3.13924 3.07094 -0.03402 -0.03898 3.13929 3.07088 -0.03403 0.03047 3.13501 -3.09679 0.00776 0.03054 3.13504 -3.09676 0.00774 0.04565 -3.12097 -3.10653 0.01003 0.04569 -3.12098 -3.10649 0.01003 -0.00710 -3.12396 3.10036 -0.01649 -0.00710 -3.12391 3.10027 -0.01654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000054 0.007876 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.603050e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 39 26 40 25 26 6 7 13 8 14 9 11 10 12 15 19 16 20 21 25 22 26 17 27 18 28 17 29 18 30 31 32 23 33 24 34 23 35 24 36 37 38 1.4162 0.9961 1.4162 0.9961 1.2494 1.2494 1.4984 1.4482 1.4056 1.4481 1.4056 1.4556 1.4513 1.4556 1.4511 1.4331 1.4334 1.4332 1.4334 1.4066 1.4971 1.4066 1.4971 1.4235 1.0955 1.4235 1.0955 1.3925 1.0963 1.3926 1.0963 1.095 1.095 1.3926 1.0965 1.3927 1.0965 1.4228 1.0935 1.4228 1.0935 1.0946 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 25 26 6 6 7 5 5 8 5 5 9 6 6 10 7 7 15 8 8 16 7 7 21 8 8 22 5 5 17 6 6 18 9 9 17 10 10 18 13 13 15 14 14 16 9 9 23 10 10 24 11 11 23 12 12 24 19 19 21 20 20 22 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 40 7 13 13 8 14 14 9 11 11 10 12 12 15 19 19 16 20 20 21 25 25 22 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 23 33 33 24 34 34 23 35 35 24 36 36 21 37 37 22 38 38 3 11 11 4 12 12 107.6066 107.6071 123.4729 116.5293 119.6122 123.4487 116.5548 119.6102 117.6946 125.3082 116.9787 117.7087 125.2832 116.9896 120.414 120.4547 119.1268 120.4074 120.4489 119.1391 120.4183 124.4006 114.8876 120.4199 124.3785 114.9117 122.131 118.6135 119.2307 122.127 118.6162 119.2325 120.562 118.6157 120.8174 120.5608 118.6159 120.8183 119.4396 119.7137 120.8126 119.4431 119.7124 120.8109 120.989 118.4284 120.58 120.9885 118.4285 120.5803 121.6271 118.5731 119.7713 121.6225 118.5761 119.7738 119.3057 120.9154 119.7631 119.3081 120.9144 119.7622 120.4969 111.0624 128.307 120.4991 111.0566 128.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 39 39 40 40 7 7 13 13 6 6 13 13 6 6 7 7 5 5 14 14 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 19 19 7 7 15 15 8 8 20 20 8 8 16 16 7 7 25 25 7 7 21 21 8 8 26 26 8 8 22 22 5 5 27 27 6 6 28 28 9 9 29 29 10 10 30 30 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 25 25 26 26 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 3 11 4 12 8 14 8 14 9 11 9 11 17 27 17 27 10 12 10 12 18 28 18 28 15 19 15 19 21 25 21 25 16 20 16 20 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0.5835 -0.4098 -178.9794 177.6171 -0.9525 -0.4076 -178.9988 177.6506 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 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-0.0016 9.6235 4.2503 -13.8738 -8.0331 0.0003 -0.0016 -0.0043 0.0204 -13.9212 0.0029 -0.0069 28.5068 0.0029 0.0005 5.3903 42.8614 -4386.4738 -2052.3436 -1577.9176 -64.9013 -0.0233 -126.3097 -0.0172 0.0118 -0.0047 -1150.8363 -1056.4612 -563.7114 -0.0048 -0.0034 47.7976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:17,18,23,24,15,16,19,20,13,14,21,22,9,10,5,6,11,12,7,8,25,26,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s5;s6;s9;s10;s13s15;s14s16;s9;s10;s11;s12;s19s21;s20s22;s1s3s11;s2s4s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.262992 0.000000 2.315706 5.195836 0.000000 5.195250 2.315734 3.228185 0.000000 4.320522 4.006568 3.312166 2.840063 0.000000 4.006462 4.321081 2.844849 3.310274 1.498428 0.000000 3.698749 4.834303 3.193439 3.126071 1.448211 2.595446 0.000000 4.833804 3.699095 3.130221 3.192965 2.595054 1.448100 3.763552 0.000000 4.846378 5.303058 4.536791 3.824912 2.485095 3.885344 1.455640 5.010787 0.000000 5.302558 4.846333 3.829521 4.536826 3.885260 2.485139 5.010937 1.455588 6.322996 0.000000 2.402279 5.725917 2.474095 3.658710 2.575451 3.120465 1.451256 4.220969 2.478255 5.265895 0.000000 5.725014 2.402170 3.660674 2.473967 3.119169 2.574962 4.220123 1.451144 5.264939 2.478261 4.812066 0.000000 5.717325 3.649012 4.625014 3.272283 1.405607 2.470325 2.466728 3.191698 2.821175 4.466817 3.831226 3.376318 0.000000 3.650444 5.717783 3.279080 4.623651 2.470671 1.405614 3.192673 2.466612 4.467230 2.821267 3.378708 3.830863 3.442767 0.000000 6.147368 5.010534 5.574794 4.150915 2.856001 4.342141 2.506993 5.321333 1.433149 6.669894 3.802224 5.393963 2.431900 5.063976 0.000000 5.010810 6.147406 4.156895 5.574683 4.342301 2.856034 5.321823 2.506871 6.670129 1.433158 5.395472 3.802153 5.063943 2.431993 7.139579 0.000000 6.512338 4.208376 5.611709 3.903272 2.475979 3.804719 2.878830 4.580423 2.454099 5.886621 4.326633 4.584316 1.423506 4.664135 1.392538 6.463099 0.000000 4.209821 6.512552 3.910363 5.611079 3.805004 2.475957 4.581258 2.878658 5.887029 2.454120 4.586506 4.326391 4.664182 1.423529 6.463166 1.392571 5.961047 0.000000 5.017596 6.496781 5.167868 4.815383 3.805364 5.087812 2.507679 6.249299 1.433355 7.518549 2.842067 6.520032 4.253248 5.493281 2.471473 7.766376 3.750395 6.879785 0.000000 6.495695 5.016979 4.818482 5.168206 5.087532 3.805343 6.249107 2.507576 7.518285 1.433371 6.520454 2.842068 5.492690 4.253365 7.765927 2.471649 6.879167 3.750542 8.741628 0.000000 2.771912 6.838427 3.530852 4.691322 3.836097 4.510552 2.480265 5.624517 2.827622 6.644646 1.406589 6.153897 4.942693 4.627495 4.260380 6.691040 5.129889 5.787818 2.429675 7.894282 0.000000 6.836945 2.770806 4.692227 3.531047 4.509499 3.835788 5.623563 2.480187 6.643629 2.827714 6.153497 1.406588 4.625622 4.942522 6.689634 4.260486 5.785924 5.129845 7.893680 2.429760 7.482749 0.000000 4.177568 7.188028 4.782099 5.201951 4.331816 5.343174 2.888867 6.512088 2.459569 7.662170 2.470132 6.908043 5.126193 5.559334 3.753908 7.778937 4.911814 6.838338 1.392641 8.913542 1.422751 8.271051 0.000000 7.186446 4.176500 5.203471 4.782449 5.342514 4.331646 6.511430 2.888740 7.661479 2.459607 6.907863 2.470102 5.558204 5.126175 7.778027 3.754061 6.837161 4.911881 8.913155 1.392675 8.271168 1.422781 9.191079 0.000000 1.416215 5.867147 1.249374 3.785993 3.147735 2.984429 2.608159 3.770613 3.884496 4.533163 1.497106 4.483853 4.541789 3.104466 5.099296 4.592273 5.364829 3.955871 4.321612 5.712505 2.447904 5.670469 3.781335 6.211887 0.000000 5.866573 1.416220 3.787030 1.249372 2.981246 3.146368 3.768345 2.607766 4.530525 3.884432 4.483106 1.497071 3.099050 4.540674 4.588371 5.099039 3.950592 5.364145 5.710910 4.321800 5.670417 2.448203 6.211411 3.781634 4.482076 0.000000 6.369250 3.496684 5.116761 3.713976 2.156550 2.629329 3.454224 2.966621 3.915737 4.068689 4.724322 3.098541 1.095500 3.590073 3.417964 4.751824 2.179342 4.572014 5.346875 4.940491 5.926334 4.146175 6.197959 4.968839 5.211218 3.156437 0.000000 3.499053 6.369825 3.720489 5.114988 2.629913 2.156589 2.968050 3.454124 4.069382 3.915835 3.101574 4.723901 3.590365 1.095503 4.752074 3.418067 4.572239 2.179385 4.941290 5.347003 4.148467 5.926110 4.970207 6.197928 3.162404 5.209851 3.945786 0.000000 7.021953 5.757969 6.565992 5.021419 3.952024 5.436322 3.490266 6.402706 2.181937 7.755626 4.659041 6.403526 3.434867 6.114762 1.096328 8.222006 2.169181 7.515485 2.671775 8.830148 4.865219 7.659258 4.061689 8.791503 6.036054 5.497573 4.334031 5.726246 0.000000 5.758217 7.021873 5.027129 6.566181 5.436507 3.952060 6.403187 3.490168 7.755879 2.181947 6.404984 4.659064 6.114822 3.434954 8.222056 1.096328 7.515502 2.169220 8.830602 2.672044 7.660649 4.865452 8.792408 4.061979 5.501333 6.036007 5.726134 4.334132 9.300397 0.000000 7.592284 4.443065 6.620051 4.643421 3.456938 4.651690 3.973620 5.265229 3.452889 6.509144 5.421562 5.135544 2.184196 5.511277 2.168043 7.140134 1.095025 6.725174 4.637311 7.381474 6.197276 6.184667 5.883256 7.239353 6.436824 4.509799 2.501454 5.457210 2.515109 8.149674 0.000000 4.445266 7.592500 4.650675 6.619453 4.652088 3.456920 5.266254 3.973449 6.509711 3.452900 5.138035 5.421325 5.511510 2.184203 7.140346 2.168054 6.725357 1.095026 7.382237 4.637488 6.186848 6.197254 7.240714 5.883363 4.515543 6.436131 5.457187 2.501486 8.149782 2.515128 7.486814 0.000000 6.087040 7.056947 6.235632 5.571027 4.663275 6.030244 3.489620 7.170507 2.180198 8.475173 3.938168 7.351797 4.858440 6.461725 2.668532 8.754437 4.057605 7.863535 1.096506 9.675173 3.431801 8.702918 2.166913 9.782901 5.415027 6.440525 5.931199 5.875675 2.398420 9.825192 4.756458 8.352809 0.000000 7.055943 6.086336 5.574330 6.236089 6.030152 4.663347 7.170472 3.489534 8.475068 2.180213 7.352359 3.938172 6.461446 4.858691 8.754204 2.668807 7.863211 4.057900 9.675292 1.096506 8.703620 3.431882 9.783377 2.166946 6.442358 5.415259 5.875267 5.931484 9.824948 2.398837 8.352377 4.756811 10.630312 0.000000 2.420708 7.623487 3.681344 5.388248 4.721397 5.162200 3.462620 6.196283 3.921008 7.071578 2.155343 6.781169 5.922320 5.127693 5.353749 7.011768 6.200264 6.113388 3.418720 8.292664 1.093495 8.045557 2.182877 8.736911 2.594982 6.389045 6.858924 4.669714 5.939353 7.899977 7.275157 6.406885 4.335392 9.026979 0.000000 7.621937 2.418945 5.388260 3.681732 5.160903 4.721023 6.195047 3.462559 7.070230 3.921114 6.780465 2.155383 5.125344 5.922090 7.009898 5.353871 6.110899 6.200205 8.291790 3.418831 8.045335 1.093504 8.736591 2.182939 6.388525 2.595493 4.666915 6.858610 7.898096 5.939627 6.403977 7.275123 9.025994 4.335505 8.634158 0.000000 4.803511 8.178158 5.651202 6.167480 5.425760 6.412100 3.983273 7.577395 3.457105 8.700012 3.453021 7.963955 6.192062 6.556792 4.638574 8.769011 5.881677 7.791588 2.168885 9.950659 2.183721 9.312522 1.094625 10.234124 4.625564 7.228326 7.270521 5.912491 4.758062 9.757398 6.800929 8.118872 2.512889 10.803310 2.509152 9.753433 0.000000 8.176385 4.802126 6.168475 5.651720 6.411421 5.425597 7.576643 3.983145 8.699234 3.457135 7.963601 3.453001 6.555662 6.192070 8.768034 4.638761 7.790363 5.881788 9.950168 2.168906 9.312483 2.183738 10.234002 1.094625 7.228471 4.625984 5.911179 7.270518 9.756417 4.758413 8.117459 6.801098 10.802739 2.512913 9.753568 2.509211 11.269038 0.000000 0.996084 7.523846 2.355033 5.520217 4.921444 4.357637 4.485603 4.933921 5.717474 5.183293 3.253425 5.819007 6.324423 3.985129 6.978478 4.852770 7.237352 4.245044 5.952825 6.248822 3.693725 6.780521 5.112616 6.982702 1.962459 6.109179 6.869328 4.040158 7.891858 5.466946 8.301324 4.453900 7.028560 6.707099 3.248300 7.582778 5.708015 7.908153 0.000000 7.524008 0.996089 5.520113 2.355079 4.357512 4.921937 4.934244 4.485931 5.183607 5.717475 5.819751 3.253290 3.983283 6.324914 4.852095 6.978596 4.243003 7.237655 6.249862 5.952258 6.781980 3.692674 6.984320 5.111578 6.109331 1.962473 4.037487 6.869941 5.466291 7.891880 4.450956 8.301658 6.708069 7.027915 7.584311 3.246641 7.910017 5.706638 7.844452 0.000000 0.3363808 0.1938894 0.1548495 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= 280 281 281 281 281 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 15119 LenP2D= 48443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.68D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 281 281 281 281 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.72781633488 -1145.66954665781 0.058269677073 -1145.95573278414 -0.286186126330 -1146.00764743896 -0.051914654814 -1146.16006260165 -0.152415162699 -1146.16574747808 -0.005684876429 -1146.16644253203 -0.000695053949 -1146.16669251652 -0.000249984492 -1146.16669558265 -0.000003066126 -1146.16650287307 0.000192709578 -1146.16650278525 0.000000087819 -1146.16650343660 -0.000000651348 -1146.16650440824 -0.000000971638 -1146.16650449621 -0.000000087968 -1146.16650450097 -0.000000004767 -1146.16650450144 -0.000000000466 -1146.16650450157 -0.000000000136 -1146.16650450159 -0.000000000014 -1146.16650450 18 1.142628738604e+03 -7.375726338355e+03 2.736718430170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 4160749568 MDV= 3294511539 LenX= 3294511539 LenY= 3294428154 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.28058468e-05 2.25650018e-04 -7.70375825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013517940 -0.025517801 -0.015810982 0.013481697 0.025591226 -0.015861812 0.021857362 0.001932882 0.026415396 -0.021731606 -0.001900474 0.026285580 0.005296433 0.026478426 -0.017236201 -0.005283690 -0.026499950 -0.017242927 0.008831998 -0.006820125 -0.001699146 -0.008797463 0.006778003 -0.001707338 -0.009411899 0.001761218 0.000888433 0.009412627 -0.001673975 0.000977755 -0.020649758 -0.016383501 0.017046845 0.020466802 0.016296822 0.016892677 0.006641953 -0.006409252 -0.004022141 -0.006600738 0.006500276 -0.003950459 -0.001402426 0.017455643 -0.014508847 0.001303252 -0.017521153 -0.014599888 -0.023655872 0.009203926 -0.001400088 0.023711061 -0.009216456 -0.001389641 -0.014893826 -0.009290080 0.013536380 0.014787082 0.009405515 0.013595473 0.011988201 -0.005859599 0.001349675 -0.011858346 0.005874424 0.001419191 -0.021725132 0.012398805 -0.002652776 0.021754658 -0.012459148 -0.002697277 0.005333748 0.011094948 -0.006018719 -0.005436503 -0.011159947 -0.005824005 0.005759582 -0.001156995 0.000715291 -0.005813737 0.001127968 0.000677731 -0.006189461 0.000665710 0.001692920 0.006218030 -0.000670147 0.001692343 -0.001487479 0.004696651 -0.004386961 0.001489064 -0.004699361 -0.004387822 -0.004178076 0.003941818 -0.002235823 0.004258515 -0.003979193 -0.002237651 0.003325258 -0.003922748 0.002357565 -0.003327471 0.003959384 0.002392855 -0.004606437 -0.001887564 0.003541758 0.004623064 0.001885205 0.003544458 0.011676499 -0.004131243 0.002424944 -0.011649026 0.004109862 0.002423234 0.026499950 0.011277837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.20526930592 -1146.20533541799 -0.000066112072 -1146.20533390704 0.000001510949 -1146.20533594085 -0.000002033811 -1146.20533608176 -0.000000140911 -1146.20533614770 -0.000000065939 -1146.20533615000 -0.000000002302 -1146.20533615032 -0.000000000319 -1146.20533615035 -0.000000000028 -1146.20533615037 -0.000000000023 -1146.20533615 10 1.140650010111e+03 -7.171531523468e+03 2.635989365408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 4160749568 MDV= 3294511539 LenX= 3294511539 LenY= 3294428154 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800285 -18.800274 -18.756521 -18.756506 -10.030761 -10.030755 -9.930881 -9.930867 -9.929823 -9.929817 -9.923650 -9.923634 -9.923614 -9.923496 -9.915787 -9.915756 -9.915742 -9.915726 -9.913181 -9.913155 -9.910373 -9.910339 -9.909972 -9.909937 -9.907940 -9.907897 -1.006084 -1.005734 -0.925557 -0.924753 -0.809617 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57.381310 57.377598 105.852358 105.853181 105.839772 105.841614 1.140650010111D+03 PT8999.700S 2017-06-21T02:32:27.000+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 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.381269 -0.381211 -0.191412 -0.191538 0.233456 0.233386 0.042535 0.042344 0.453694 0.453804 0.293176 0.293445 -0.378193 -0.378188 -0.486265 -0.486342 -0.278715 -0.278683 -0.462851 -0.462971 -0.381057 -0.381154 -0.254594 -0.254607 -0.068046 -0.068078 0.267483 0.267538 0.245751 0.245792 0.236832 0.236817 0.241357 0.241422 0.249129 0.249184 0.235653 0.235645 0.383349 0.383381 0.00000 -10.03076 -9.93088 -9.93087 -9.92982 -9.92982 -9.92365 -9.92363 -9.92361 -9.92350 -9.91579 -9.91576 -9.91574 -9.91573 -9.91318 -9.91316 -9.91037 -9.91034 -9.90997 -9.90994 -9.90794 -9.90790 -1.00608 -1.00573 -0.92556 -0.92475 -0.80962 -0.79925 -0.76244 -0.75252 -0.72907 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13239 0.85934 0.95359 0.90065 1.16696 1.03922 1.23144 0.39733 0.28025 0.47055 1.13239 0.85934 0.95357 0.90063 1.16701 1.03914 1.23150 0.39739 0.28022 0.47059 1.13255 0.85911 0.97770 0.86684 1.08632 1.25231 1.03329 0.26388 0.39956 0.32997 1.13255 0.85911 0.97770 0.86688 1.08638 1.25232 1.03325 0.26359 0.39956 0.33010 1.17434 0.81368 0.74944 0.48211 0.89582 0.88577 0.81490 -0.19350 0.02862 0.12077 1.17434 0.81368 0.74944 0.48199 0.89587 0.88571 0.81501 -0.19362 0.02866 0.12061 1.17435 0.81364 0.74801 0.52282 0.91233 0.86122 0.82177 -0.14804 0.03616 0.11639 1.17435 0.81364 0.74801 0.52277 0.91238 0.86132 0.82178 -0.14795 0.03628 0.11667 1.17435 0.81378 0.75352 0.46167 0.91295 0.88283 0.81089 -0.28406 -0.04255 0.12441 1.17435 0.81378 0.75352 0.46158 0.91294 0.88278 0.81098 -0.28406 -0.04239 0.12423 1.17430 0.81377 0.75092 0.47438 0.89682 0.88486 0.83198 -0.05686 -0.03175 0.09253 1.17430 0.81377 0.75094 0.47417 0.89675 0.88490 0.83208 -0.05689 -0.03163 0.09276 1.17438 0.81392 0.75193 0.55962 0.93296 0.87344 0.80885 0.16612 0.11799 0.19882 1.17438 0.81392 0.75195 0.55974 0.93296 0.87333 0.80889 0.16608 0.11819 0.19870 1.17437 0.81396 0.75096 0.58766 0.94200 0.87078 0.80257 0.17951 0.14098 0.20206 1.17437 0.81396 0.75096 0.58763 0.94200 0.87070 0.80263 0.17954 0.14105 0.20195 1.17439 0.81411 0.75298 0.53547 0.91586 0.89206 0.80508 -0.02554 0.17916 0.21170 1.17439 0.81411 0.75299 0.53543 0.91583 0.89194 0.80520 -0.02558 0.17919 0.21168 1.17439 0.81395 0.75452 0.57342 0.92867 0.88892 0.79024 0.13575 0.16776 0.21381 1.17439 0.81395 0.75452 0.57342 0.92867 0.88884 0.79027 0.13574 0.16781 0.21376 1.17440 0.81395 0.75538 0.57266 0.91232 0.89512 0.79832 0.01237 0.18300 0.23780 1.17440 0.81395 0.75538 0.57274 0.91229 0.89513 0.79830 0.01242 0.18302 0.23770 1.17438 0.81411 0.75222 0.54250 0.92971 0.88606 0.80059 0.09510 0.07529 0.18706 1.17438 0.81411 0.75222 0.54253 0.92970 0.88600 0.80063 0.09510 0.07521 0.18708 1.17464 0.81370 0.80004 0.33217 0.87334 0.78958 0.77054 0.16744 0.07621 0.17599 1.17464 0.81370 0.80003 0.33213 0.87358 0.78961 0.77031 0.16740 0.07616 0.17596 0.51559 0.22206 0.51558 0.22223 0.51598 0.24429 0.51597 0.24428 0.51593 0.25222 0.51592 0.25221 0.51589 0.24263 0.51589 0.24264 0.51295 0.22321 0.51293 0.22311 0.51546 0.24940 0.51546 0.24940 0.47429 0.15190 0.47428 0.15188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.431711 -0.431773 -0.201520 -0.201419 0.228046 0.228309 0.141349 0.140758 0.392210 0.392293 0.169047 0.168854 -0.398042 -0.398131 -0.464860 -0.464794 -0.255271 -0.255176 -0.441426 -0.441387 -0.355310 -0.355326 -0.257013 -0.256962 0.026356 0.026480 0.262344 0.262196 0.239731 0.239744 0.231854 0.231866 0.241478 0.241473 0.263838 0.263960 0.235147 0.235149 0.373805 0.373836 0.00000 8.59060647e-04 3.16397578e-04 -5.29266055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0022 0.0008 -1.3453 1.3453 -120.9641 -131.2205 -150.2188 -4.7189 -0.0005 0.0031 13.1704 2.9139 -16.0843 -4.7189 -0.0005 0.0031 0.0443 0.0537 -0.3430 -0.0028 -0.0362 3.1627 0.0122 -0.0085 29.8619 30.3112 -4950.0515 -2759.2529 -1275.3479 -288.8999 0.3554 -491.9098 0.1114 0.1956 0.2675 -1369.5379 -1219.0322 -557.4342 0.0607 0.0611 -125.4332 0 -1146.2053362 5.458E-9 4.505E-5 9.7918637,2.1664458,-11.9583095,-3.508378,-0.0003901,0.0022892 C01 [X(C22H14O4)] 0.0008591 0.0003164 -0.5292661 @ -0.000014826 -0.000016664 0.000071982 -0.000080311 0.000021795 -0.000018671 0.000016551 0.000030885 0.000054460 -0.000074626 0.000020152 0.000013580 -0.000099289 -0.000049846 -0.000006185 0.000040274 -0.000019740 0.000041314 0.000011523 0.000027535 -0.000043267 0.000005744 -0.000031493 -0.000004746 0.000018337 0.000014539 -0.000008714 -0.000007076 -0.000021194 -0.000012236 0.000074773 -0.000015544 0.000060231 -0.000102344 0.000042839 -0.000020131 -0.000022977 -0.000027119 -0.000070768 -0.000018632 -0.000000153 0.000005598 -0.000029562 0.000004855 0.000001338 0.000025316 0.000006908 -0.000004963 0.000012261 0.000016155 -0.000014117 0.000003627 -0.000005265 -0.000009195 -0.000033139 -0.000002480 0.000007633 0.000023868 0.000000666 0.000008845 -0.000028379 0.000003784 0.000035891 0.000042837 0.000017875 0.000008254 -0.000029600 -0.000014513 -0.000003047 0.000002850 -0.000003235 -0.000002978 0.000043499 -0.000005869 -0.000269252 0.000216850 0.000040625 0.000188042 0.000006803 0.000000756 -0.000008482 -0.000007262 -0.000006408 0.000013039 -0.000001601 -0.000002855 -0.000003046 -0.000000205 -0.000004746 0.000003114 -0.000001115 0.000007058 -0.000001202 0.000001137 -0.000004183 -0.000004524 -0.000003277 0.000002740 0.000002450 0.000005705 0.000001515 -0.000003476 0.000005858 -0.000007921 0.000002257 -0.000007189 -0.000008162 -0.000006034 -0.000003205 -0.000004881 -0.000001988 0.000002221 -0.000001451 0.000007695 -0.000020356 -0.000005647 0.000000623 0.000024938 -0.000001313 -0.000009321 328.2329999999998 AuxInfo=1/0/N:17,18,23,24,15,16,19,20,13,14,21,22,9,10,5,6,11,12,7,8,25,26,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s5;s6;s9;s10;s13s15;s14s16;s9;s10;s11;s12;s19s21;s20s22;s1s3s11;s2s4s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000094908 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:17,18,23,24,15,16,19,20,13,14,21,22,9,10,5,6,11,12,7,8,25,26,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s5;s6;s9;s10;s13s15;s14s16;s9;s10;s11;s12;s19s21;s20s22;s1s3s11;s2s4s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6772.inp" -scrdir="/scratch/" chk=000094908-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 000094908 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000060 0.077846 0.023967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.365720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2248.6868025543 288 680 288 89 89 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:17,18,23,24,15,16,19,20,13,14,21,22,9,10,5,6,11,12,7,8,25,26,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s5;s6;s9;s10;s13s15;s14s16;s9;s10;s11;s12;s19s21;s20s22;s1s3s11;s2s4s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.262993 0.000000 2.315707 5.195836 0.000000 5.195250 2.315735 3.228184 0.000000 4.320523 4.006568 3.312166 2.840063 0.000000 4.006462 4.321081 2.844849 3.310274 1.498428 0.000000 3.698750 4.834303 3.193440 3.126070 1.448211 2.595447 0.000000 4.833804 3.699095 3.130220 3.192964 2.595054 1.448100 3.763552 0.000000 4.846379 5.303058 4.536792 3.824912 2.485095 3.885344 1.455640 5.010787 0.000000 5.302558 4.846332 3.829520 4.536825 3.885259 2.485139 5.010937 1.455588 6.322996 0.000000 2.402279 5.725917 2.474095 3.658709 2.575450 3.120465 1.451256 4.220968 2.478255 5.265894 0.000000 5.725015 2.402170 3.660674 2.473968 3.119169 2.574963 4.220124 1.451144 5.264939 2.478260 4.812065 0.000000 5.717325 3.649013 4.625013 3.272283 1.405606 2.470325 2.466728 3.191697 2.821175 4.466816 3.831226 3.376318 0.000000 3.650444 5.717783 3.279080 4.623651 2.470672 1.405614 3.192673 2.466613 4.467231 2.821267 3.378708 3.830864 3.442767 0.000000 6.147368 5.010534 5.574793 4.150914 2.856000 4.342141 2.506992 5.321332 1.433149 6.669893 3.802223 5.393963 2.431900 5.063976 0.000000 5.010810 6.147406 4.156894 5.574683 4.342301 2.856034 5.321823 2.506872 6.670129 1.433158 5.395472 3.802153 5.063943 2.431992 7.139579 0.000000 6.512339 4.208376 5.611709 3.903272 2.475980 3.804719 2.878830 4.580423 2.454100 5.886620 4.326633 4.584316 1.423506 4.664136 1.392539 6.463099 0.000000 4.209820 6.512552 3.910362 5.611078 3.805004 2.475957 4.581258 2.878658 5.887029 2.454119 4.586505 4.326391 4.664181 1.423528 6.463166 1.392570 5.961047 0.000000 5.017596 6.496781 5.167868 4.815382 3.805363 5.087811 2.507679 6.249298 1.433354 7.518548 2.842067 6.520032 4.253247 5.493281 2.471472 7.766375 3.750395 6.879785 0.000000 6.495696 5.016979 4.818482 5.168207 5.087532 3.805344 6.249108 2.507576 7.518286 1.433371 6.520455 2.842068 5.492690 4.253366 7.765927 2.471650 6.879167 3.750542 8.741628 0.000000 2.771912 6.838427 3.530852 4.691322 3.836097 4.510552 2.480265 5.624517 2.827622 6.644646 1.406589 6.153897 4.942693 4.627495 4.260380 6.691040 5.129890 5.787817 2.429675 7.894283 0.000000 6.836945 2.770806 4.692226 3.531047 4.509499 3.835788 5.623564 2.480187 6.643629 2.827713 6.153497 1.406588 4.625622 4.942523 6.689634 4.260486 5.785924 5.129844 7.893680 2.429760 7.482749 0.000000 4.177568 7.188027 4.782100 5.201950 4.331815 5.343173 2.888867 6.512087 2.459569 7.662169 2.470132 6.908043 5.126193 5.559334 3.753907 7.778936 4.911814 6.838337 1.392641 8.913542 1.422751 8.271050 0.000000 7.186446 4.176500 5.203471 4.782449 5.342514 4.331646 6.511430 2.888740 7.661480 2.459607 6.907862 2.470102 5.558204 5.126175 7.778027 3.754061 6.837161 4.911881 8.913155 1.392675 8.271168 1.422781 9.191079 0.000000 1.416215 5.867147 1.249374 3.785993 3.147736 2.984430 2.608160 3.770613 3.884497 4.533163 1.497106 4.483854 4.541789 3.104466 5.099296 4.592273 5.364830 3.955871 4.321612 5.712505 2.447904 5.670469 3.781335 6.211887 0.000000 5.866574 1.416220 3.787030 1.249373 2.981246 3.146369 3.768345 2.607766 4.530526 3.884431 4.483106 1.497071 3.099050 4.540675 4.588371 5.099039 3.950592 5.364145 5.710910 4.321801 5.670418 2.448203 6.211411 3.781634 4.482077 0.000000 6.369249 3.496685 5.116761 3.713976 2.156549 2.629329 3.454223 2.966622 3.915737 4.068689 4.724321 3.098541 1.095500 3.590073 3.417964 4.751824 2.179342 4.572014 5.346875 4.940491 5.926333 4.146176 6.197958 4.968840 5.211218 3.156437 0.000000 3.499053 6.369825 3.720489 5.114988 2.629912 2.156588 2.968050 3.454125 4.069382 3.915835 3.101574 4.723901 3.590364 1.095503 4.752074 3.418067 4.572239 2.179385 4.941289 5.347004 4.148467 5.926110 4.970207 6.197929 3.162404 5.209852 3.945785 0.000000 7.021954 5.757970 6.565993 5.021419 3.952024 5.436322 3.490266 6.402706 2.181938 7.755626 4.659041 6.403527 3.434867 6.114763 1.096329 8.222007 2.169182 7.515485 2.671775 8.830149 4.865220 7.659259 4.061689 8.791504 6.036054 5.497574 4.334031 5.726246 0.000000 5.758217 7.021873 5.027129 6.566181 5.436507 3.952060 6.403188 3.490168 7.755879 2.181948 6.404984 4.659064 6.114822 3.434954 8.222056 1.096328 7.515502 2.169220 8.830602 2.672045 7.660649 4.865452 8.792408 4.061979 5.501333 6.036007 5.726134 4.334132 9.300398 0.000000 7.592284 4.443065 6.620051 4.643421 3.456938 4.651690 3.973620 5.265229 3.452889 6.509143 5.421561 5.135544 2.184196 5.511278 2.168043 7.140134 1.095024 6.725174 4.637311 7.381474 6.197276 6.184667 5.883255 7.239354 6.436825 4.509799 2.501454 5.457210 2.515109 8.149674 0.000000 4.445267 7.592500 4.650675 6.619453 4.652088 3.456920 5.266255 3.973449 6.509711 3.452900 5.138035 5.421325 5.511510 2.184203 7.140346 2.168054 6.725357 1.095026 7.382237 4.637488 6.186848 6.197254 7.240714 5.883363 4.515544 6.436132 5.457187 2.501487 8.149783 2.515128 7.486814 0.000000 6.087040 7.056947 6.235632 5.571026 4.663275 6.030244 3.489620 7.170506 2.180197 8.475172 3.938168 7.351796 4.858440 6.461726 2.668532 8.754437 4.057605 7.863534 1.096507 9.675173 3.431801 8.702918 2.166913 9.782901 5.415027 6.440525 5.931199 5.875675 2.398420 9.825192 4.756458 8.352809 0.000000 7.055943 6.086336 5.574329 6.236089 6.030152 4.663347 7.170472 3.489534 8.475068 2.180213 7.352359 3.938172 6.461446 4.858691 8.754204 2.668808 7.863211 4.057900 9.675292 1.096506 8.703620 3.431882 9.783377 2.166946 6.442358 5.415259 5.875267 5.931484 9.824949 2.398837 8.352377 4.756811 10.630312 0.000000 2.420709 7.623488 3.681345 5.388248 4.721397 5.162200 3.462620 6.196283 3.921008 7.071578 2.155344 6.781169 5.922320 5.127693 5.353749 7.011768 6.200264 6.113388 3.418720 8.292665 1.093495 8.045557 2.182877 8.736911 2.594982 6.389046 6.858924 4.669714 5.939354 7.899977 7.275157 6.406885 4.335393 9.026979 0.000000 7.621936 2.418945 5.388259 3.681732 5.160903 4.721023 6.195046 3.462559 7.070230 3.921113 6.780464 2.155383 5.125344 5.922090 7.009898 5.353871 6.110899 6.200204 8.291790 3.418831 8.045335 1.093504 8.736590 2.182939 6.388525 2.595493 4.666915 6.858610 7.898097 5.939627 6.403977 7.275123 9.025993 4.335505 8.634157 0.000000 4.803511 8.178158 5.651203 6.167480 5.425760 6.412099 3.983272 7.577394 3.457104 8.700011 3.453021 7.963954 6.192062 6.556793 4.638573 8.769011 5.881677 7.791587 2.168885 9.950659 2.183721 9.312522 1.094625 10.234124 4.625564 7.228326 7.270521 5.912491 4.758062 9.757398 6.800929 8.118872 2.512889 10.803310 2.509152 9.753432 0.000000 8.176386 4.802126 6.168474 5.651720 6.411421 5.425598 7.576643 3.983146 8.699235 3.457136 7.963601 3.453001 6.555662 6.192071 8.768034 4.638762 7.790363 5.881788 9.950168 2.168906 9.312484 2.183738 10.234002 1.094626 7.228471 4.625984 5.911180 7.270519 9.756417 4.758414 8.117460 6.801099 10.802739 2.512913 9.753568 2.509211 11.269038 0.000000 0.996083 7.523846 2.355033 5.520216 4.921444 4.357636 4.485603 4.933921 5.717474 5.183293 3.253425 5.819007 6.324422 3.985128 6.978476 4.852769 7.237352 4.245044 5.952824 6.248823 3.693725 6.780521 5.112615 6.982702 1.962458 6.109179 6.869327 4.040158 7.891858 5.466946 8.301323 4.453901 7.028559 6.707099 3.248299 7.582778 5.708014 7.908153 0.000000 7.524008 0.996089 5.520112 2.355079 4.357512 4.921938 4.934243 4.485931 5.183607 5.717474 5.819750 3.253290 3.983283 6.324914 4.852095 6.978596 4.243003 7.237654 6.249862 5.952259 6.781980 3.692674 6.984319 5.111578 6.109331 1.962473 4.037488 6.869941 5.466291 7.891880 4.450956 8.301658 6.708068 7.027916 7.584312 3.246641 7.910017 5.706638 7.844452 0.000000 C22H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:17,18,23,24,15,16,19,20,13,14,21,22,9,10,5,6,11,12,7,8,25,26,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:40OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s5;s6;s9;s10;s13s15;s14s16;s9;s10;s11;s12;s19s21;s20s22;s1s3s11;s2s4s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3363808 0.1938894 0.1548495 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= 17020 NPrTT= 88998 LenC2= 15119 LenP2D= 48443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.68D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 281 281 281 281 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.78372548168 -1145.65401408445 0.129711397230 -1145.97529772326 -0.321283638813 -1146.04218993396 -0.066892210704 -1146.18839363971 -0.146203705745 -1146.20044502141 -0.012051381702 -1146.20521312832 -0.004768106911 -1146.20551021693 -0.000297088611 -1146.20555332831 -0.000043111376 -1146.20541377482 0.000139553492 -1146.20541336495 0.000000409872 -1146.20541447754 -0.000001112595 -1146.20541483742 -0.000000359877 -1146.20541497232 -0.000000134906 -1146.20541498046 -0.000000008136 -1146.20541498061 -0.000000000149 -1146.20541498072 -0.000000000110 -1146.20541498071 0.000000000013 -1146.20541498 18 1.140649451862e+03 -7.171530016009e+03 2.635988346612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047170. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.01D+03 1.61D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 3.00D+02 3.49D+00. 120 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.17D+00 7.58D-02. 120 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 8.01D-04 1.55D-03. 101 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.65D-07 2.38D-05. 23 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.17D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 7.57D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 607 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.107 9.703 267.317 0.044 -0.025 164.521 730.005 -6.167 600.714 0.156 -0.093 324.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5947.900S 2017-06-21T02:57:48.000+02:00 -18.80029 -18.80028 -18.75653 -18.75652 -10.03077 -10.03077 -9.93089 -9.93088 -9.92984 -9.92984 -9.92366 -9.92365 -9.92362 -9.92351 -9.91580 -9.91577 -9.91576 -9.91574 -9.91319 -9.91317 -9.91037 -9.91034 -9.90997 -9.90993 -9.90795 -9.90790 -1.00609 -1.00574 -0.92556 -0.92476 -0.80962 -0.79925 -0.76245 -0.75253 -0.72908 -0.70934 -0.68333 -0.68061 -0.67690 -0.65310 -0.60082 -0.59764 -0.57925 -0.56643 -0.55501 -0.55460 -0.53379 -0.51085 -0.47823 -0.47005 -0.46587 -0.46004 -0.44923 -0.44690 -0.42867 -0.41953 -0.41321 -0.40762 -0.40282 -0.40005 -0.38731 -0.38582 -0.38094 -0.37217 -0.37188 -0.36288 -0.35904 -0.35374 -0.34853 -0.34029 -0.33687 -0.33577 -0.33117 -0.31832 -0.30662 -0.30495 -0.29781 -0.29282 -0.29175 -0.27048 -0.26950 -0.26189 -0.24738 -0.23189 -0.22794 -0.22410 -0.21891 -0.20780 -0.19011 -0.09142 -0.08868 -0.05085 -0.04899 -0.04774 -0.03323 -0.00560 0.00719 0.04101 0.04211 0.04865 0.04983 0.10013 0.10300 0.10431 0.10954 0.11812 0.11840 0.12254 0.13015 0.13391 0.13787 0.14035 0.14310 0.14994 0.15119 0.16658 0.16777 0.18485 0.19366 0.19576 0.19882 0.20299 0.20661 0.20912 0.21705 0.22383 0.22680 0.23914 0.24018 0.24472 0.26211 0.26492 0.26835 0.27256 0.27735 0.27893 0.28601 0.28651 0.29500 0.30176 0.31473 0.31543 0.32210 0.32946 0.33458 0.33999 0.34072 0.34450 0.35229 0.35792 0.36112 0.36362 0.36762 0.36898 0.37171 0.37276 0.37959 0.38555 0.38671 0.39177 0.39312 0.40017 0.40341 0.40438 0.41057 0.41159 0.42514 0.43097 0.43538 0.43666 0.44543 0.45480 0.45744 0.46203 0.47216 0.47805 0.49228 0.49564 0.49874 0.50793 0.51266 0.53378 0.53597 0.54308 0.55286 0.55805 0.56418 0.57524 0.58764 0.59394 0.59654 0.61078 0.61719 0.62293 0.62934 0.63268 0.64324 0.64495 0.64666 0.65506 0.66663 0.68709 0.70752 0.71590 0.72285 0.73513 0.74656 0.75029 0.75931 0.78032 0.78166 0.79547 0.80247 0.81330 0.82533 0.84778 0.84819 0.86893 0.87900 0.89804 0.90574 0.92875 0.93301 0.94865 0.95231 0.95983 0.97204 0.97717 0.99154 0.99294 0.99481 1.01187 1.01280 1.02960 1.04722 1.05567 1.06497 1.09343 1.10934 1.13438 1.14165 1.15056 1.16985 1.18249 1.20096 1.20969 1.22061 1.27014 1.27874 1.27922 1.28556 1.29423 1.30710 1.34788 1.44288 1.45531 1.48945 1.48961 1.65046 1.65755 1.75336 1.75627 22.24199 22.41801 22.48506 22.48775 22.51442 22.51726 22.59214 22.59451 22.60431 22.60577 22.62504 22.63401 22.67691 22.69837 22.69897 22.72671 22.74421 22.75266 22.77708 22.77981 22.79644 22.79812 41.47848 41.48045 41.56535 41.56670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.431677 -0.431738 -0.201477 -0.201377 0.228058 0.228330 0.141117 0.140534 0.392122 0.392205 0.169041 0.168842 -0.397890 -0.397984 -0.464857 -0.464792 -0.255249 -0.255153 -0.441300 -0.441262 -0.355289 -0.355303 -0.257001 -0.256951 0.026248 0.026375 0.262311 0.262164 0.239724 0.239738 0.231859 0.231870 0.241468 0.241463 0.263868 0.263989 0.235156 0.235158 0.373815 0.373845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.057862 -0.057893 -0.201477 -0.201377 0.228058 0.228330 0.141117 0.140534 0.392122 0.392205 0.169041 0.168842 -0.135579 -0.135820 -0.225133 -0.225054 -0.023390 -0.023283 -0.199832 -0.199799 -0.091421 -0.091314 -0.021846 -0.021793 0.026248 0.026375 0.00000 -9.07071923e-04 9.43319699e-05 5.29167666e-01 3.49107338e+02 9.70255050e+00 2.67316834e+02 4.41110593e-02 -2.54773704e-02 1.64520678e+02 -0.0005 -0.0003 0.0002 5.0289 5.2120 11.4174 34.6782 38.3430 40.0800 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6688 38.3411 40.0791 48.8867 78.1514 89.1327 103.0667 158.1800 160.6546 171.4791 174.9935 194.7166 204.0098 213.6950 283.6651 288.9743 322.4343 351.8219 361.9667 406.5591 433.4381 436.0890 470.0504 473.0548 485.1402 496.4593 516.3313 525.6759 538.9994 562.1071 583.9817 592.3138 596.6170 607.1872 625.4284 633.4537 665.1099 666.6070 685.5220 717.4630 722.4799 762.5133 775.0944 780.4769 781.7405 783.6606 787.1660 788.4661 840.9469 842.6540 848.7474 913.5778 916.5012 919.2972 938.9252 940.9345 951.1893 980.4399 980.8387 992.1012 992.1637 1018.8418 1047.5833 1053.8486 1073.9520 1094.5516 1099.6388 1117.9498 1153.9028 1168.2160 1168.3658 1183.6768 1212.6112 1214.1519 1215.2930 1236.6549 1237.7640 1296.9056 1297.0516 1304.7526 1355.7835 1378.5983 1380.0088 1389.0033 1399.5375 1399.8112 1418.3245 1424.9511 1451.2493 1462.4503 1515.3926 1523.7751 1576.3857 1581.5470 1595.5071 1596.0422 1612.5241 1617.8506 1649.2244 1654.4248 3123.9787 3124.0531 3126.7191 3126.7430 3136.1664 3136.1748 3153.0249 3153.0778 3159.3085 3159.4980 3174.8566 3174.9186 3508.2505 3508.3783 6.2884 6.7933 6.1950 7.5334 9.8168 5.8627 7.1998 5.3164 6.7052 4.7050 6.6408 6.0709 4.6326 4.8628 4.6371 4.2878 6.5930 6.1046 6.6786 5.3628 5.1645 4.2239 3.5616 3.4614 4.9581 4.4282 6.6735 6.3135 4.6541 3.4658 2.2081 1.7217 4.2973 4.3304 2.0385 2.6382 3.5721 3.2379 5.3490 4.8643 3.8810 5.1501 1.4461 1.9051 1.9611 1.7005 5.2157 4.3433 3.7743 2.2610 3.0703 1.9673 2.5326 1.4145 1.5802 1.4963 4.7356 1.3504 1.3537 1.3904 1.3906 4.5643 3.4498 3.4098 2.6035 2.0239 1.9208 1.9725 1.3937 1.2973 1.3041 1.2292 1.4656 1.5372 1.6353 1.8740 1.7732 2.3398 2.1948 1.9237 2.9515 4.0477 5.6394 3.3774 4.8825 6.6400 2.0244 2.0054 2.4192 2.6997 4.8340 5.1652 5.8955 6.4647 6.0689 5.8931 6.5778 6.6811 8.8354 8.9391 1.0867 1.0868 1.0873 1.0873 1.0915 1.0915 1.0932 1.0932 1.0995 1.0995 1.0967 1.0967 1.0638 1.0638 0.0045 0.0059 0.0059 0.0106 0.0353 0.0274 0.0451 0.0784 0.1020 0.0815 0.1198 0.1356 0.1136 0.1308 0.2198 0.2110 0.4038 0.4452 0.5156 0.5223 0.5717 0.4733 0.4636 0.4564 0.6875 0.6430 1.0482 1.0279 0.7966 0.6452 0.4437 0.3559 0.9012 0.9406 0.4698 0.6237 0.9310 0.8477 1.4810 1.4753 1.1936 1.7643 0.5119 0.6837 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