Gaussian 09 GINC-KIMIK2065 CBGUSER 000126437 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2187999999998 0 1 AuxInfo=1/0/N:12,14,13,15,18,20,19,21,10,11,8,9,16,17,6,7,22,23,4,2,5,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s7s10;s8;s9;s8;s9;;;s12s16;s13s17;s14s16;s15s17;s2s4s16;s3s5s17;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26985.inp" -scrdir="/scratch/" chk=000126437.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126437 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 21 6 7 22 34 35 23 36 37 22 38 23 39 8 10 9 11 12 14 13 15 11 24 25 18 26 19 27 20 28 21 29 18 20 22 19 21 23 30 31 32 33 1.3561 1.3587 1.3938 1.0149 1.0123 1.3937 1.0149 1.0123 1.3213 1.0261 1.3213 1.0261 1.4423 1.3709 1.4356 1.3756 1.3947 1.395 1.3981 1.3984 1.4153 1.0807 1.0809 1.3949 1.0869 1.3949 1.0871 1.3948 1.0871 1.3948 1.0874 1.395 1.3949 1.4542 1.3949 1.395 1.4541 1.0844 1.0844 1.0867 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 22 22 34 23 23 36 22 23 1 1 8 1 1 9 6 6 12 7 7 13 6 6 11 7 7 10 8 8 18 9 9 19 8 8 20 9 9 21 18 18 20 19 19 21 12 12 16 13 13 17 14 14 16 15 15 17 2 2 4 3 3 5 1 2 2 2 3 3 3 4 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 7 34 35 35 36 37 37 38 39 8 10 10 9 11 11 12 14 14 13 15 15 11 24 24 10 25 25 18 26 26 19 27 27 20 28 28 21 29 29 20 22 22 21 23 23 16 30 30 17 31 31 16 32 32 17 33 33 4 16 16 5 17 17 106.3757 120.1812 123.9112 115.9076 120.1824 123.9101 115.9075 108.296 108.2937 115.1177 111.0171 133.8651 115.3836 110.5564 134.06 120.016 119.9846 119.9994 120.2622 120.2182 119.5196 105.918 127.3407 126.7413 106.1329 127.122 126.7451 120.0053 121.6885 118.3062 120.2413 121.4896 118.2692 120.0009 122.1819 117.8172 120.2411 121.963 117.7959 119.9944 119.9983 120.0073 119.9908 120.0003 120.0089 119.9994 116.9992 123.0013 120.0066 116.996 122.9974 120.0006 118.1378 121.8616 120.0007 118.1341 121.8651 118.7694 121.3495 119.8807 118.77 121.3525 119.8772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 34 34 35 35 36 36 37 37 38 38 39 39 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 14 14 6 6 12 12 7 7 15 15 7 7 13 13 6 6 24 24 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 6 6 7 7 22 22 22 22 23 23 23 23 22 22 23 23 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 8 10 9 11 4 16 4 16 5 17 5 17 2 16 3 17 12 14 12 14 11 24 11 24 13 15 13 15 10 25 10 25 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 7 25 7 25 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 12 30 12 30 14 32 14 32 2 4 2 4 13 31 13 31 15 33 15 33 3 5 3 5 179.9098 0.0094 179.9864 -0.0067 -0.1079 -179.8882 179.9872 0.2069 -0.1173 -179.9002 179.981 0.198 0.1079 179.8915 0.1146 179.9008 -179.8588 0.0651 0.0124 179.9363 -0.0083 179.9681 -179.8834 0.0931 -179.988 -0.044 0.003 179.9469 0.0016 -179.9944 -179.9896 0.0144 179.9429 -0.0613 0.019 -179.9853 -179.9382 0.0565 -0.0142 179.9805 179.9489 -0.0497 0.0046 -179.994 -179.9395 0.0423 0.0049 179.9867 0.004 180.0 -179.9726 0.0234 -0.019 179.9811 179.9851 -0.0148 -0.0189 179.9994 179.9798 -0.0019 0.0095 179.9905 -179.9855 -0.0044 -0.0001 179.9757 -179.9826 -0.0068 0.0142 -179.9859 -179.9616 0.0383 -0.0095 -179.9898 179.9663 -0.014 -0.0063 -179.7842 -179.9821 0.24 0.0237 -179.9958 -179.964 0.0165 -0.0142 -179.9891 179.9735 -0.0014 -0.0002 -179.7807 -179.9879 0.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11245 LenP2D= 35616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.46D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01369 0.01372 0.01529 0.01618 0.01774 0.01775 0.01775 0.01776 0.01835 0.01899 0.01900 0.01928 0.01964 0.01965 0.01984 0.02027 0.02118 0.02128 0.02132 0.02136 0.02147 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02197 0.02278 0.02356 0.02733 0.02736 0.12958 0.15667 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16082 0.16844 0.21593 0.22000 0.22257 0.22819 0.22878 0.22965 0.23721 0.24004 0.24447 0.24996 0.25000 0.25000 0.25000 0.25000 0.25000 0.25022 0.25124 0.31359 0.34173 0.35123 0.35149 0.35159 0.35191 0.35202 0.35231 0.35412 0.35468 0.35900 0.36057 0.37703 0.38713 0.39580 0.40678 0.42054 0.42145 0.42508 0.42763 0.42953 0.43384 0.44687 0.44953 0.45168 0.45230 0.45590 0.45634 0.45907 0.46114 0.46338 0.46470 0.46484 0.46497 0.46676 0.46878 0.48161 0.51645 0.52607 0.52822 0.61608 0.64976 RFO step: Lambda=-1.45760078D-06. 1 2 3 0.00152810 0.00000132 0.00000000 0.00000063 0.00000024 0.00000024 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 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 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 2.67195 2.67246 2.64311 1.92248 1.91975 2.64311 1.92248 1.91975 2.49668 1.96668 2.49669 1.96669 2.75272 2.64129 2.75280 2.64111 2.68928 2.69424 2.68923 2.69418 2.71033 2.05604 2.05606 2.65762 2.07009 2.65764 2.07008 2.65131 2.06734 2.65132 2.06732 2.68652 2.68487 2.83674 2.68652 2.68488 2.83669 2.07212 2.07213 2.06713 2.06714 1.88073 2.09082 2.13895 2.05342 2.09082 2.13894 2.05343 1.98206 1.98204 2.05094 1.89223 2.34001 2.05072 1.89209 2.34038 2.10271 2.11650 2.06397 2.10261 2.11651 2.06407 1.87980 2.20031 2.20308 1.87993 2.20018 2.20308 2.10727 2.09230 2.08362 2.10722 2.09233 2.08363 2.10652 2.07846 2.09820 2.10645 2.07851 2.09822 2.06109 2.15728 2.06481 2.06108 2.15728 2.06483 2.11238 2.04981 2.12100 2.11238 2.04982 2.12098 2.11514 2.12260 2.04545 2.11516 2.12258 2.04544 2.18254 2.03890 2.06174 2.18253 2.03889 2.06176 3.14159 -0.00006 3.14158 -0.00001 0.00096 3.14116 -3.13861 0.00160 0.00095 3.14116 -3.13861 0.00160 -0.00020 -3.14039 -0.00020 -3.14039 3.14142 -0.00008 -0.00010 3.14159 0.00010 -3.14152 -3.14156 0.00000 3.14115 -0.00038 -0.00044 3.14121 0.00007 -3.14159 -3.14152 0.00000 3.14158 -0.00013 -0.00011 3.14137 -3.14158 0.00001 0.00011 -3.14150 3.14151 -0.00021 -0.00014 3.14132 -3.14152 0.00005 0.00013 -3.14148 -0.00011 3.14156 3.14152 -0.00001 0.00004 3.14096 -3.14144 -0.00052 0.00005 3.14098 -3.14141 -0.00049 -0.00004 -3.14144 3.14157 0.00016 -0.00003 -3.14145 3.14158 0.00016 0.00003 -3.14087 -3.14159 0.00070 -0.00003 3.14138 3.14159 -0.00019 0.00389 -3.13899 -3.13773 0.00257 0.00005 -3.14085 -3.14157 0.00072 -0.00006 3.14137 3.14156 -0.00020 0.00386 -3.13901 -3.13776 0.00255 0.00023 0.00012 0.00003 -0.00002 0.00006 0.00003 -0.00002 0.00006 -0.00012 -0.00015 -0.00012 -0.00016 0.00007 -0.00018 0.00004 -0.00012 -0.00016 -0.00003 -0.00014 -0.00001 0.00004 0.00002 0.00001 0.00021 0.00001 0.00021 0.00001 0.00006 0.00000 0.00005 0.00000 -0.00023 0.00001 -0.00011 -0.00023 0.00001 -0.00010 -0.00003 -0.00004 -0.00003 -0.00003 -0.00016 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00011 -0.00011 -0.00019 0.00006 0.00013 -0.00016 0.00006 0.00010 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00008 -0.00009 0.00001 0.00009 -0.00009 0.00000 -0.00006 -0.00003 0.00008 -0.00006 -0.00003 0.00009 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00010 0.00002 0.00008 -0.00010 0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00029 0.00022 0.00003 -0.00005 -0.00003 0.00003 -0.00005 -0.00003 -0.00011 -0.00015 -0.00011 -0.00015 -0.00017 -0.00020 -0.00017 -0.00018 -0.00012 0.00001 -0.00012 0.00001 -0.00025 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00005 -0.00016 -0.00005 -0.00015 -0.00006 -0.00022 -0.00002 0.00014 -0.00022 -0.00002 0.00014 -0.00005 -0.00005 0.00000 0.00000 -0.00039 0.00026 -0.00027 0.00001 0.00026 -0.00026 0.00001 0.00028 0.00029 -0.00037 0.00016 0.00022 -0.00036 0.00018 0.00019 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00004 -0.00006 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00008 0.00011 -0.00004 -0.00007 0.00011 0.00013 0.00004 -0.00016 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-0.00016 0.00030 -0.00013 -0.00017 -0.00047 -0.00047 -0.00097 0.00022 0.00075 -0.00085 0.00028 0.00057 -0.00006 -0.00010 0.00016 -0.00001 -0.00008 0.00010 0.00010 -0.00008 -0.00002 0.00003 0.00000 -0.00003 0.00006 0.00015 -0.00021 0.00009 0.00012 -0.00021 -0.00013 0.00011 0.00002 -0.00009 0.00009 0.00001 0.00045 -0.00035 -0.00010 0.00047 -0.00034 -0.00013 -0.00034 -0.00029 0.00063 -0.00035 -0.00029 0.00064 -0.00019 0.00003 0.00016 -0.00021 0.00005 0.00016 -0.00040 0.00006 0.00034 -0.00039 0.00007 0.00032 0.00002 0.00011 -0.00003 0.00003 -0.00103 0.00185 -0.00156 0.00132 -0.00101 0.00183 -0.00151 0.00133 0.00115 -0.00176 0.00114 -0.00173 -0.00008 -0.00008 -0.00020 -0.00020 -0.00020 -0.00010 -0.00009 0.00001 -0.00002 -0.00001 -0.00010 -0.00009 -0.00015 -0.00005 -0.00008 0.00002 0.00001 -0.00009 0.00000 -0.00009 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00006 0.00001 -0.00007 0.00001 -0.00003 0.00002 -0.00002 0.00022 0.00012 0.00012 0.00002 -0.00018 -0.00017 -0.00009 -0.00008 -0.00019 -0.00018 -0.00010 -0.00010 0.00012 -0.00012 0.00017 -0.00007 0.00012 -0.00012 0.00016 -0.00008 0.00032 0.00031 0.00021 0.00020 -0.00029 -0.00006 -0.00018 0.00005 -0.00056 0.00212 -0.00067 0.00200 0.00032 0.00031 0.00021 0.00020 -0.00029 -0.00006 -0.00018 0.00005 -0.00052 0.00211 -0.00064 0.00200 2.67270 2.67293 2.64322 1.92239 1.91988 2.64322 1.92239 1.91988 2.49641 1.96620 2.49641 1.96620 2.75285 2.64073 2.75284 2.64069 2.68884 2.69422 2.68884 2.69420 2.71029 2.05607 2.05608 2.65814 2.07008 2.65815 2.07008 2.65133 2.06729 2.65135 2.06728 2.68583 2.68489 2.83654 2.68583 2.68489 2.83653 2.07199 2.07199 2.06703 2.06703 1.88010 2.09112 2.13881 2.05326 2.09111 2.13882 2.05325 1.98158 1.98158 2.04996 1.89245 2.34077 2.04987 1.89237 2.34094 2.10265 2.11640 2.06414 2.10260 2.11642 2.06417 1.87990 2.20023 2.20306 1.87996 2.20018 2.20305 2.10732 2.09245 2.08342 2.10731 2.09246 2.08342 2.10638 2.07857 2.09823 2.10636 2.07860 2.09823 2.06154 2.15693 2.06471 2.06155 2.15693 2.06471 2.11204 2.04952 2.12163 2.11203 2.04953 2.12163 2.11495 2.12263 2.04560 2.11495 2.12263 2.04560 2.18214 2.03896 2.06208 2.18213 2.03897 2.06208 -3.14157 0.00005 3.14155 0.00002 -0.00007 -3.14017 -3.14017 0.00292 -0.00006 -3.14019 -3.14012 0.00293 0.00095 3.14103 0.00094 3.14106 3.14134 -0.00016 -0.00030 3.14139 -0.00010 3.14156 3.14153 0.00001 3.14113 -0.00039 -0.00054 3.14113 -0.00008 3.14154 3.14159 0.00002 3.14158 -0.00022 -0.00010 3.14128 -3.14155 -0.00002 0.00013 -3.14152 3.14154 -0.00027 -0.00013 3.14125 -3.14151 0.00002 0.00015 -3.14150 0.00011 -3.14151 -3.14155 0.00001 -0.00015 3.14079 -3.14153 -0.00060 -0.00014 3.14080 -3.14152 -0.00058 0.00008 -3.14157 -3.14145 0.00009 0.00008 -3.14157 -3.14144 0.00009 0.00036 -3.14055 -3.14138 0.00090 -0.00032 3.14132 3.14141 -0.00013 0.00333 -3.13688 -3.13841 0.00457 0.00037 -3.14054 -3.14137 0.00091 -0.00034 3.14131 3.14138 -0.00015 0.00333 -3.13690 -3.13840 0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000062 0.004489 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.699246e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 21 6 7 22 34 35 23 36 37 22 38 23 39 8 10 9 11 12 14 13 15 11 24 25 18 26 19 27 20 28 21 29 18 20 22 19 21 23 30 31 32 33 1.4139 1.4142 1.3987 1.0173 1.0159 1.3987 1.0173 1.0159 1.3212 1.0407 1.3212 1.0407 1.4567 1.3977 1.4567 1.3976 1.4231 1.4257 1.4231 1.4257 1.4342 1.088 1.088 1.4064 1.0954 1.4064 1.0954 1.403 1.094 1.403 1.094 1.4216 1.4208 1.5011 1.4216 1.4208 1.5011 1.0965 1.0965 1.0939 1.0939 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 22 22 34 23 23 36 22 23 1 1 8 1 1 9 6 6 12 7 7 13 6 6 11 7 7 10 8 8 18 9 9 19 8 8 20 9 9 21 18 18 20 19 19 21 12 12 16 13 13 17 14 14 16 15 15 17 2 2 4 3 3 5 1 2 2 2 3 3 3 4 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 7 34 35 35 36 37 37 38 39 8 10 10 9 11 11 12 14 14 13 15 15 11 24 24 10 25 25 18 26 26 19 27 27 20 28 28 21 29 29 20 22 22 21 23 23 16 30 30 17 31 31 16 32 32 17 33 33 4 16 16 5 17 17 107.758 119.795 122.5528 117.6521 119.7949 122.5524 117.6526 113.5634 113.5627 117.5101 108.4169 134.0729 117.4975 108.4088 134.0937 120.4764 121.2666 118.257 120.4706 121.2669 118.2625 107.7044 126.0685 126.2271 107.7119 126.0611 126.227 120.7375 119.8797 119.3827 120.7349 119.882 119.3831 120.6947 119.0871 120.2182 120.691 119.0898 120.2192 118.0917 123.6031 118.3052 118.0909 123.6029 118.3061 121.0306 117.4452 121.5242 121.0307 117.4459 121.5234 121.1885 121.6161 117.1954 121.19 121.615 117.195 125.0502 116.8205 118.1293 125.0495 116.82 118.1304 -DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 6 6 34 34 35 35 36 36 37 37 38 38 39 39 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 14 14 6 6 12 12 7 7 15 15 7 7 13 13 6 6 24 24 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 6 6 7 7 22 22 22 22 23 23 23 23 22 22 23 23 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 8 10 9 11 4 16 4 16 5 17 5 17 2 16 3 17 12 14 12 14 11 24 11 24 13 15 13 15 10 25 10 25 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 7 25 7 25 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 12 30 12 30 14 32 14 32 2 4 2 4 13 31 13 31 15 33 15 33 3 5 3 -180.0 -0.0032 179.9994 -0.0006 0.0548 -180.0245 -179.8291 0.0916 0.0542 -180.0247 -179.8293 0.0918 -0.0116 180.0687 -0.0112 180.0687 179.9904 -0.0044 -0.0055 179.9998 0.0057 180.004 180.0018 0.0001 179.9747 -0.0216 -0.0254 179.9783 0.0041 180.0 180.0041 0.0001 179.999 -0.0076 -0.0061 179.9873 -179.9991 0.0003 0.006 -179.9946 179.9955 -0.0119 -0.008 179.9846 -179.9961 0.0028 0.0075 -179.9937 -0.006 -180.002 -180.0044 -0.0004 0.0022 179.9639 -179.9912 -0.0295 0.0029 179.9646 -179.9897 -0.028 -0.0021 -179.9914 -180.0015 0.0092 -0.0019 -179.9918 -180.0007 0.0094 0.0018 -179.9583 -179.9997 0.0402 -0.0018 179.9879 179.9996 -0.0107 0.2226 -179.8511 -179.7789 0.1474 0.0028 -179.9573 -179.9988 0.0411 -0.0033 179.987 179.9982 -0.0115 0.221 -179.8523 -179.7806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2187999999998 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13226 0.85930 0.95111 0.88221 1.02384 1.22516 1.22635 0.16428 0.34765 0.44015 1.15907 0.83135 0.81704 0.72983 0.95362 0.98031 1.21988 0.19664 0.23239 0.57052 1.15907 0.83135 0.81703 0.72980 0.95364 0.98030 1.21993 0.19668 0.23235 0.57055 1.15982 0.83034 0.88810 0.79505 1.02950 0.97391 0.91180 0.19230 0.22634 0.36105 1.15982 0.83034 0.88809 0.79499 1.02935 0.97411 0.91183 0.19205 0.22661 0.36107 1.17430 0.81377 0.77347 0.30169 0.83587 0.88870 0.86617 -0.08996 -0.02960 0.20977 1.17430 0.81378 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0.93247 0.76923 0.16952 0.02245 0.25525 1.17435 0.81392 0.75212 0.58316 0.92046 0.97494 0.73233 0.03774 0.19145 0.20758 1.17435 0.81392 0.75210 0.58302 0.92031 0.97484 0.73271 0.03767 0.19087 0.20766 1.17448 0.81391 0.78536 0.25363 0.87311 0.89747 0.76583 0.09237 0.06244 0.20709 1.17448 0.81391 0.78537 0.25341 0.87325 0.89740 0.76587 0.09224 0.06240 0.20710 0.51496 0.23191 0.51505 0.23228 0.52152 0.24975 0.52153 0.25014 0.51698 0.22211 0.51704 0.22298 0.52510 0.27451 0.52507 0.27465 0.51241 0.19622 0.51240 0.19623 0.49565 0.18741 0.49897 0.19672 0.49565 0.18743 0.49900 0.19674 0.51928 0.28185 0.51930 0.28188 0.0234 -6.4854 -0.0104 6.4855 -59.2567 -134.0969 -143.6600 0.0008 -0.1005 0.0142 53.0811 -21.7591 -31.3221 0.0008 -0.1005 0.0142 0.3043 -89.7876 0.0436 0.2022 -105.5842 -0.6489 0.0679 -0.7524 -0.0482 -0.0808 -7813.7248 -2002.8556 -153.2912 2.1006 -4.5234 -0.2965 0.0106 0.1423 -0.0911 -2978.1959 -2895.0593 -391.1609 -0.1465 -0.2223 -0.0630 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 0 288.2187999999998 AuxInfo=1/0/N:12,14,13,15,18,20,19,21,10,11,8,9,16,17,6,7,22,23,4,2,5,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s7s10;s8;s9;s8;s9;;;s12s16;s13s17;s14s16;s15s17;s2s4s16;s3s5s17;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.559444 0.000000 7.559411 14.986212 0.000000 7.051633 2.413356 13.981315 0.000000 7.051548 13.981264 2.413356 12.655117 0.000000 1.413936 6.610047 8.827595 6.515984 8.447835 0.000000 1.414202 8.827801 6.609987 8.448159 6.515991 2.284496 0.000000 2.454351 5.183259 10.010799 5.093024 9.374354 1.456675 3.647476 0.000000 2.454449 10.010937 5.183175 9.374574 5.092975 3.647370 1.456717 4.894616 0.000000 2.280686 7.478266 8.798920 7.702396 8.802204 1.397709 2.286935 2.628285 3.732134 0.000000 2.280711 8.798792 7.478464 8.802175 7.702536 2.286900 1.397615 3.732013 2.628439 1.434247 0.000000 3.764417 4.325814 11.303707 4.883842 10.767908 2.499985 4.782829 1.423107 6.135620 3.158495 4.518152 0.000000 3.764510 11.303823 4.325792 10.768101 4.883855 4.782787 2.499924 6.135630 1.423078 4.518351 3.158728 7.277527 0.000000 2.849984 4.929825 10.064735 4.201854 9.092522 2.512061 4.248439 1.425732 5.213554 3.870763 4.727794 2.445216 6.585639 0.000000 2.849865 10.064716 4.929832 9.092596 4.201891 4.248068 2.512070 5.213335 1.425697 4.727712 3.870771 6.585432 2.445231 5.137756 0.000000 5.136317 2.470698 12.516759 2.422606 11.533124 4.323225 6.453204 2.866569 7.575875 5.386437 6.589674 2.461749 8.898203 2.459995 7.594073 0.000000 5.136289 12.516779 2.470675 11.533209 2.422607 6.452974 4.323210 7.575740 2.866513 6.589763 5.386608 8.898084 2.461761 7.594114 2.460024 10.046918 0.000000 4.913727 2.919712 12.467384 3.740540 11.749465 3.790879 6.063537 2.459453 7.350629 4.562736 5.905818 1.406353 8.562759 2.817276 7.635590 1.421647 10.025557 0.000000 4.913777 12.467470 2.919678 11.749616 3.740539 6.063437 3.790838 7.350592 2.459406 5.906006 4.562976 8.562727 1.406365 7.635733 2.817299 10.025635 1.421647 9.803155 0.000000 4.252993 3.757465 11.356673 2.799024 10.238342 3.795831 5.649674 2.458319 6.599791 5.077447 6.064088 2.816048 7.981673 1.403012 6.429987 1.420771 8.889278 2.437598 9.004173 0.000000 4.252881 11.356637 3.757460 10.238384 2.799053 5.649317 3.795823 6.599565 2.458249 6.064049 5.077508 7.981466 2.816043 6.429948 1.403020 8.889214 1.420776 9.004021 2.437593 7.664052 0.000000 6.588562 1.398671 13.856133 1.321184 12.736602 5.823257 7.929773 4.366633 9.007552 6.875450 8.090712 3.859246 10.352758 3.812408 8.926651 1.501136 11.386660 2.576170 11.443293 2.508900 10.172520 0.000000 6.588496 13.856106 1.398673 12.736631 1.321191 7.929501 5.823221 9.007370 4.366556 8.090780 6.875608 10.352598 3.859236 8.926628 3.812419 11.386608 1.501114 11.443171 2.576149 10.172522 2.508898 12.680710 0.000000 3.332841 7.344899 9.732319 7.909379 9.848149 2.219911 3.337976 3.056073 4.759758 1.088008 2.255053 3.083737 5.413716 4.444264 5.807527 5.508062 7.594166 4.451316 6.817947 5.476900 7.130586 6.940304 9.092057 0.000000 3.332886 9.732141 7.345241 9.848100 7.909656 3.337975 2.219764 4.759639 3.056257 2.255063 1.088021 5.413492 3.084054 5.807613 4.444355 7.594052 5.508354 6.817720 4.451674 7.130620 5.477068 9.091957 6.940600 2.720251 0.000000 4.126231 4.968896 11.483787 5.857113 11.172262 2.724829 4.874828 2.185977 6.307678 2.860983 4.294567 1.095444 7.297411 3.443067 6.971428 3.447511 9.151215 2.165542 8.649059 3.911439 8.373442 4.739149 10.637507 2.424728 5.033413 0.000000 4.126385 11.483952 4.968873 11.172497 5.857123 4.874923 2.724744 6.307775 2.185971 4.294871 2.861291 7.297491 1.095440 6.971705 3.443074 9.151392 3.447520 8.649156 2.165553 8.373708 3.911430 10.637716 4.739139 5.033760 2.425135 7.152540 0.000000 2.483483 5.892490 9.193884 4.834762 8.089067 2.728962 3.878349 2.178535 4.584132 4.120306 4.663057 3.435954 5.999483 1.093987 4.274584 3.449861 6.729962 3.911261 6.919498 2.170309 5.493743 4.678953 8.002257 4.897507 5.746939 4.348038 6.532887 0.000000 2.483273 9.193828 5.892495 8.089117 4.834802 3.877859 2.729003 4.583828 2.178526 4.662857 4.120217 5.999201 3.435961 4.274506 1.093979 6.729871 3.449884 6.919295 3.911276 5.493732 2.170320 8.002244 4.678963 5.746720 4.897494 6.532539 4.348037 3.323423 0.000000 5.868946 2.628120 13.425952 4.145248 12.789337 4.644332 6.927870 3.433444 8.270799 5.199297 6.604768 2.145153 9.422490 3.913138 8.645317 2.203080 11.003121 1.096518 10.705071 3.447401 10.026745 2.843324 12.440455 4.873455 7.430773 2.449279 9.419948 5.007046 7.969441 0.000000 5.869034 13.426073 2.628068 12.789512 4.145232 6.927848 4.644292 8.270814 3.433413 6.605033 5.199596 9.422514 2.145175 8.645497 3.913166 11.003235 2.203075 10.705117 1.096523 10.026929 3.447399 12.440608 2.843294 7.431098 4.873887 9.419913 2.449308 7.969675 5.007066 11.567366 0.000000 4.914186 4.042782 11.598349 2.391439 10.271978 4.693652 6.328343 3.459442 7.111049 6.032811 6.906927 3.909503 8.524950 2.184970 6.729763 2.153076 9.157716 3.415973 9.432680 1.093879 7.850702 2.655486 10.346418 6.509868 7.989439 5.004763 9.025140 2.527086 5.709136 4.339782 10.490603 0.000000 4.914021 11.598252 4.042789 10.271952 2.391476 6.327911 4.693655 7.110750 3.459377 6.906830 6.032837 8.524678 3.909500 6.729627 2.184968 9.157580 2.153078 9.432463 3.415969 7.850615 1.093881 10.346349 2.655493 7.989339 6.510010 9.024820 5.004756 5.709030 2.527090 10.490364 4.339780 7.885680 0.000000 8.532220 1.017332 15.908956 2.670335 14.831792 7.614987 9.819047 6.180440 10.978327 8.495535 9.813144 5.342937 12.286266 5.844486 10.980540 3.406404 13.438285 3.936705 13.430651 4.595511 12.248411 2.098888 14.754240 8.354218 10.749280 5.966922 12.486306 6.760149 10.079557 3.582987 14.401251 4.709620 12.442362 0.000000 7.458698 1.015887 14.986200 3.326740 14.136714 6.369147 8.639757 5.014310 9.907496 7.075641 8.453399 3.935941 11.137941 5.047098 10.105159 2.666776 12.529357 2.578279 12.364671 4.076218 11.442987 2.125419 13.916865 6.808081 9.323582 4.386778 11.222388 6.088561 9.308394 1.941121 13.278681 4.588955 11.776687 1.739621 0.000000 8.532177 15.908942 1.017331 14.831826 2.670327 9.818827 7.614929 10.978175 6.180356 9.813268 8.495732 12.286138 5.342914 10.980538 5.844493 13.438249 3.406380 13.430552 3.936670 12.248426 4.595508 14.754250 2.098888 10.749457 8.354563 12.486134 5.966897 10.079587 6.760156 14.401121 3.582930 12.442436 4.709631 16.819441 15.935093 0.000000 7.458686 14.986223 1.015887 14.136789 3.326740 8.639603 6.369059 9.907394 5.014215 8.453565 7.075856 11.137857 3.935902 10.105217 5.047091 12.529365 2.666748 12.364613 2.578233 11.443056 4.076200 13.916916 2.125416 9.323809 6.808439 11.222253 4.386740 9.308495 6.088550 13.278584 1.941053 11.776815 4.588951 15.935127 14.917349 1.739626 0.000000 8.091761 2.547651 14.987109 1.040724 13.611635 7.533134 9.486921 6.099123 10.413534 8.692340 9.820028 5.788845 11.808319 5.241824 10.112221 3.341569 12.545861 4.552470 12.783207 3.838833 11.237726 1.981912 13.729325 8.849461 10.858531 6.709213 12.211494 5.865098 9.097918 4.774379 13.826001 3.388945 11.236541 2.383322 3.558425 15.826726 15.158602 0.000000 8.091680 14.987059 2.547635 13.611634 1.040727 9.486602 7.533135 10.413317 6.099069 9.820065 8.692486 11.808128 5.788847 10.112146 5.241863 12.545776 3.341561 12.783058 4.552453 11.237681 3.838864 13.729296 1.981912 10.858592 8.849747 12.211262 6.709208 9.097863 5.865146 13.825829 4.774338 11.236563 3.388993 15.826694 15.158529 2.383296 3.558410 14.554863 0.000000 0.7445265 0.0795613 0.0718801 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11086 LenP2D= 34946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.89D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -988.018388667957 -988.148038874678 -0.129650206721 -988.237896966563 -0.089858091885 -987.597737486907 0.640159479656 -988.359700274806 -0.761962787899 -988.414114830177 -0.054414555371 -988.415842060374 -0.001727230197 -988.415918011350 -0.000075950976 -988.415967846984 -0.000049835634 -988.415927410624 0.000040436360 -988.415934800015 -0.000007389391 -988.415927044016 0.000007755998 -988.415937820010 -0.000010775994 -988.415938234544 -0.000000414534 -988.415938236446 -0.000000001902 -988.415938236680 -0.000000000233 -988.415938236702 -0.000000000022 -988.415938237 17 9.850697745820e+02 -5.610487122741e+03 1.982743834540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.21692356e-03 -2.55156293e+00 -4.07372878e-03 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001439468 0.023091501 0.000052266 0.000276383 -0.017445239 -0.000147658 -0.000325199 -0.017434985 0.000117449 -0.015414014 0.003095043 -0.000118554 0.015413457 0.003227616 0.000161561 0.047100078 0.004969112 -0.000016290 -0.039859397 -0.000897589 -0.000069061 -0.014933251 -0.014141334 -0.000033600 0.007349863 -0.009978474 0.000056429 0.004153675 -0.018639408 0.000004239 -0.006893426 -0.015898618 -0.000017121 0.014658177 -0.008882185 0.000044530 -0.012086260 -0.008625792 -0.000059853 0.004667604 0.020621943 0.000051211 -0.003387697 0.018283354 0.000001282 0.014791358 -0.001494144 -0.000159416 -0.014799612 -0.001372086 0.000107066 -0.006891049 -0.015669215 -0.000015299 0.007503313 -0.015540675 0.000020678 -0.016118016 0.008885745 0.000001340 0.016231322 0.008233434 0.000043946 0.024369907 0.024612201 0.000415769 -0.024298017 0.024503442 -0.000407367 0.003346173 -0.002663020 0.000014893 -0.003288338 -0.002695181 -0.000002418 -0.003321815 -0.005463528 0.000001556 0.003213553 -0.005461074 -0.000007144 -0.005820304 -0.002079578 0.000007034 0.005719636 -0.001961329 -0.000002024 0.007300968 -0.001766909 -0.000011062 -0.007241385 -0.001824610 -0.000017266 0.007854913 0.003898478 -0.000002947 -0.007799287 0.003945067 -0.000010896 0.000187058 0.003018400 0.000002970 -0.001250018 -0.004366124 -0.000031339 -0.000181584 0.003013013 -0.000000182 0.001245247 -0.004408297 0.000026474 0.010391946 0.012648912 0.000011463 -0.010426495 0.012662134 -0.000012659 0.047100078 0.010608997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -988.442264803459 -988.442258945461 0.000005857999 -988.442249828640 0.000009116820 -988.442262431428 -0.000012602788 -988.442487967597 -0.000225536169 -988.442493151240 -0.000005183643 -988.442490507376 0.000002643865 -988.442493439256 -0.000002931880 -988.442493544142 -0.000000104887 -988.442493544628 -0.000000000486 -988.442493544731 -0.000000000103 -988.442493544736 -0.000000000005 -988.442493545 12 9.835413950572e+02 -5.542774857224e+03 1.949968561640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829100 -14.016450 -14.016448 -13.961697 -13.961696 -9.978523 -9.978519 -9.967371 -9.967368 -9.928962 -9.928951 -9.919859 -9.919855 -9.917148 -9.917143 -9.914601 -9.914353 -9.914000 -9.913997 -9.905103 -9.905095 -9.900483 -9.900479 -1.018689 -0.866423 -0.866416 -0.788878 -0.783889 -0.772787 -0.772146 -0.738197 -0.728470 -0.699218 -0.679782 -0.678579 -0.655614 -0.602612 -0.578307 -0.568431 -0.553335 -0.534337 -0.533962 -0.515154 -0.503181 -0.498203 -0.495696 -0.482744 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29.115436 22.046625 22.046626 22.047778 22.047781 15.957780 15.958143 15.954458 15.954634 15.953355 15.954272 15.954316 15.954624 15.954192 15.954696 15.954417 15.953780 15.953995 15.954358 15.953572 15.954400 15.953563 15.953871 2.471673 1.856343 1.856731 1.541010 1.577020 2.003035 1.977844 1.789358 1.664019 1.632426 1.614225 1.631281 1.752056 1.592678 1.613185 1.551258 1.449836 1.723074 1.601083 1.609632 1.432610 1.256971 1.293174 1.368804 1.476079 1.474212 1.509096 1.417329 1.420583 1.425352 1.464119 1.433776 1.393999 1.226770 1.387146 1.386311 1.488072 1.496138 1.028894 1.093211 2.030215 1.123413 1.626345 1.604334 1.216388 1.394302 1.562520 1.220475 1.616162 1.142463 1.236243 1.222243 1.814866 1.814917 1.636737 1.644732 1.397255 1.591555 1.531235 1.394882 1.402112 1.820985 1.672315 1.377730 1.321422 1.895540 1.783403 1.897674 1.153159 1.253971 1.297490 1.393906 1.284595 1.414392 1.467048 1.833192 1.850156 2.036311 1.233685 1.108096 1.315876 1.248287 1.360168 1.343878 1.398960 1.401382 1.834470 1.424620 2.154042 1.495241 1.815250 1.279170 1.634041 0.986434 1.259159 1.450724 1.395953 1.273255 1.556032 1.339572 1.152117 1.644352 1.384607 1.008802 1.038462 1.812626 1.888723 1.375119 1.831220 1.355272 1.350017 1.942073 1.885661 1.453576 1.448938 1.556567 1.728996 1.686066 2.097963 1.865302 1.285109 1.909316 1.528095 2.136804 1.531471 2.191676 1.734648 1.740545 1.943193 2.639221 1.825435 1.509362 2.185215 2.156052 2.073594 1.528634 1.499370 2.387287 1.554632 2.153479 2.262061 2.907987 2.599504 1.559296 1.653506 1.908526 1.914759 2.717426 2.743925 2.003550 1.745554 2.515190 2.879481 2.520564 1.963417 2.735584 1.844989 3.101355 2.365879 2.134011 2.640717 2.296088 3.234240 2.566193 2.459630 2.687384 2.227153 2.561323 2.189744 2.710686 2.349406 2.648780 2.381398 2.059993 2.674044 2.728407 2.820990 2.915722 3.021534 3.041507 2.905674 2.886643 3.009613 2.923075 2.797737 2.795937 3.033528 2.800911 2.812363 2.953036 3.072048 2.793233 2.818651 2.961733 2.805018 2.832680 2.773854 3.030404 2.867345 3.001889 2.786042 2.710406 3.006128 2.694034 2.881072 3.128380 3.163432 2.994912 2.963806 2.955414 3.200823 3.066396 2.972750 3.545161 3.463595 5.462959 57.413701 57.410988 57.408613 57.412565 57.406239 57.404130 57.407739 57.407448 57.406470 57.394267 57.395206 57.397151 57.392169 57.395082 57.399918 57.395548 57.380801 57.380918 80.072983 80.073150 80.068125 80.068137 105.842318 9.835413950572D+02 PT2211.700S Sat Jul 1 03:44:10 2017 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 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252318 -0.690645 -0.690703 -0.368212 -0.368261 0.255829 0.251023 0.362309 0.363783 -0.393190 -0.394083 -0.429798 -0.430282 -0.374780 -0.376484 0.401446 0.401113 -0.374338 -0.373063 -0.388040 -0.387459 0.074303 0.074587 0.253131 0.252674 0.228731 0.228328 0.260906 0.259977 0.200388 0.200278 0.291369 0.291364 0.316943 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82910 -14.01645 -14.01645 -13.96170 -13.96170 -9.97852 -9.97852 -9.96737 -9.96737 -9.92896 -9.92895 -9.91986 -9.91986 -9.91715 -9.91714 -9.91460 -9.91435 -9.91400 -9.91400 -9.90510 -9.90510 -9.90048 -9.90048 -1.01869 -0.86642 -0.86642 -0.78888 -0.78389 -0.77279 -0.77215 -0.73820 -0.72847 -0.69922 -0.67978 -0.67858 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0.75477 0.45670 0.90224 0.92917 0.78356 -0.14804 -0.24514 0.21493 1.17431 0.81412 0.74608 0.53558 0.90791 0.92696 0.80595 0.07063 0.12553 0.26308 1.17431 0.81412 0.74608 0.53558 0.90792 0.92701 0.80592 0.07058 0.12556 0.26304 1.17435 0.81399 0.74709 0.57181 0.91204 0.93672 0.77118 0.07406 0.17380 0.24601 1.17435 0.81399 0.74708 0.57181 0.91205 0.93671 0.77119 0.07409 0.17381 0.24602 1.17436 0.81398 0.74867 0.56912 0.95112 0.91141 0.75557 0.14370 0.06838 0.24327 1.17436 0.81398 0.74867 0.56911 0.95112 0.91143 0.75558 0.14364 0.06844 0.24326 1.17436 0.81394 0.75653 0.44255 0.90408 0.91282 0.78305 -0.10465 -0.25630 0.22133 1.17436 0.81394 0.75653 0.44254 0.90408 0.91284 0.78306 -0.10461 -0.25636 0.22133 1.17437 0.81399 0.74696 0.56179 0.92811 0.91980 0.76860 0.15486 0.01167 0.26014 1.17437 0.81399 0.74696 0.56180 0.92811 0.91980 0.76859 0.15483 0.01171 0.26014 1.17439 0.81395 0.75241 0.59669 0.91119 0.97120 0.72642 0.02175 0.19132 0.21364 1.17439 0.81395 0.75241 0.59670 0.91120 0.97119 0.72642 0.02174 0.19133 0.21365 1.17452 0.81401 0.78355 0.25834 0.86349 0.89021 0.76085 0.12914 0.04115 0.20591 1.17452 0.81401 0.78355 0.25834 0.86353 0.89018 0.76085 0.12912 0.04117 0.20591 0.51239 0.24215 0.51239 0.24215 0.51751 0.25925 0.51751 0.25923 0.51348 0.22862 0.51348 0.22860 0.52039 0.29079 0.52039 0.29080 0.50744 0.19869 0.50744 0.19869 0.49425 0.19094 0.49588 0.19266 0.49425 0.19094 0.49588 0.19266 0.50610 0.28145 0.50610 0.28145 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 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293901 -0.663731 -0.663734 -0.383523 -0.383522 0.235580 0.235578 0.363535 0.363613 -0.370162 -0.370128 -0.421038 -0.421109 -0.379601 -0.379596 0.352276 0.352291 -0.340300 -0.340298 -0.372955 -0.372956 0.078835 0.078831 0.245453 0.245458 0.223242 0.223253 0.257894 0.257915 0.188818 0.188813 0.293876 0.293870 0.314803 0.311462 0.314803 0.311460 0.212447 0.212445 0.00000 4.99259720e-04 -2.31395039e+00 -9.21135929e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 -5.8815 -0.0023 5.8815 -50.6074 -130.7711 -144.9895 0.0165 -0.2087 0.0068 58.1819 -21.9818 -36.2002 0.0165 -0.2087 0.0068 0.0821 -75.8222 0.1531 0.0024 -81.6099 -0.0422 0.0226 -0.5872 0.0213 -0.1913 -7929.2793 -1940.4953 -156.1511 0.1795 -12.0762 -1.3436 -0.2485 -0.6197 -0.3467 -2986.8412 -3095.9188 -392.0498 0.0749 -0.9558 -0.5248 0 -988.4424935 7.931E-9 1.324E-4 43.256851,-16.3429217,-26.9139293,0.012293,-0.1551874,0.0050241 C01 [X(C18H16N4O1)] 0.0004993 -2.3139504 -0.0009211 @ -0.000085053 0.000437714 -0.000001780 0.000048464 0.000115335 0.000029608 -0.000047170 0.000115039 -0.000029310 0.000143552 -0.000000357 0.000052621 -0.000143398 -0.000005654 -0.000052039 0.000064564 -0.000571650 0.000009724 0.000010720 -0.000397447 -0.000006128 0.000210775 0.000085727 0.000002621 -0.000151792 0.000026259 -0.000002306 0.000045930 0.000205960 -0.000009623 -0.000058193 0.000130160 0.000007728 -0.000380333 0.000007624 -0.000008341 0.000345994 0.000016225 0.000008732 -0.000108573 -0.000061332 -0.000004633 0.000084213 -0.000043943 0.000004020 -0.000070948 -0.000209631 0.000037053 0.000087094 -0.000215482 -0.000036940 0.000398602 0.000313957 0.000012735 -0.000398944 0.000307952 -0.000012640 0.000107823 0.000107641 0.000013001 -0.000106002 0.000114340 -0.000012615 -0.000174540 0.000024542 -0.000158395 0.000163653 0.000034465 0.000156485 0.000007139 -0.000014540 -0.000002300 -0.000000517 -0.000013423 0.000001812 0.000028532 -0.000008232 -0.000000134 -0.000026346 -0.000010253 0.000000735 0.000010202 0.000013501 -0.000001518 -0.000007918 0.000013804 0.000001498 -0.000057915 -0.000022701 0.000008319 0.000061210 -0.000022430 -0.000008475 -0.000031406 -0.000029399 -0.000002460 0.000030848 -0.000030219 0.000002449 -0.000008562 -0.000028277 0.000008020 0.000015408 -0.000063187 0.000002848 0.000007950 -0.000028473 -0.000008039 -0.000017031 -0.000062104 -0.000002416 -0.000116133 -0.000115406 0.000009206 0.000118101 -0.000116103 -0.000009127 288.2187999999998 AuxInfo=1/0/N:12,14,13,15,18,20,19,21,10,11,8,9,16,17,6,7,22,23,4,2,5,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s7s10;s8;s9;s8;s9;;;s12s16;s13s17;s14s16;s15s17;s2s4s16;s3s5s17;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000126437 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2187999999998 0 1 AuxInfo=1/0/N:12,14,13,15,18,20,19,21,10,11,8,9,16,17,6,7,22,23,4,2,5,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s7s10;s8;s9;s8;s9;;;s12s16;s13s17;s14s16;s15s17;s2s4s16;s3s5s17;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27494.inp" -scrdir="/scratch/" chk=000126437-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000126437 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000571 0.000132 0.011484 0.003262 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.110990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.8223657777 262 616 262 80 80 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 39 39 39 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 0 288.2187999999998 AuxInfo=1/0/N:12,14,13,15,18,20,19,21,10,11,8,9,16,17,6,7,22,23,4,2,5,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s7s10;s8;s9;s8;s9;;;s12s16;s13s17;s14s16;s15s17;s2s4s16;s3s5s17;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.559445 0.000000 7.559410 14.986212 0.000000 7.051632 2.413356 13.981314 0.000000 7.051547 13.981264 2.413356 12.655116 0.000000 1.413936 6.610048 8.827595 6.515984 8.447835 0.000000 1.414203 8.827802 6.609986 8.448159 6.515991 2.284496 0.000000 2.454351 5.183259 10.010799 5.093024 9.374354 1.456676 3.647476 0.000000 2.454449 10.010937 5.183174 9.374574 5.092974 3.647370 1.456717 4.894616 0.000000 2.280687 7.478267 8.798920 7.702396 8.802204 1.397709 2.286935 2.628285 3.732135 0.000000 2.280711 8.798792 7.478464 8.802175 7.702536 2.286900 1.397616 3.732013 2.628439 1.434247 0.000000 3.764417 4.325814 11.303707 4.883842 10.767908 2.499986 4.782830 1.423107 6.135621 3.158495 4.518153 0.000000 3.764511 11.303824 4.325791 10.768101 4.883855 4.782787 2.499924 6.135630 1.423078 4.518351 3.158728 7.277527 0.000000 2.849983 4.929826 10.064734 4.201855 9.092522 2.512061 4.248438 1.425733 5.213554 3.870763 4.727793 2.445217 6.585638 0.000000 2.849865 10.064717 4.929831 9.092596 4.201890 4.248068 2.512070 5.213336 1.425697 4.727712 3.870771 6.585433 2.445231 5.137756 0.000000 5.136317 2.470698 12.516759 2.422606 11.533124 4.323226 6.453204 2.866569 7.575876 5.386437 6.589674 2.461749 8.898203 2.459996 7.594074 0.000000 5.136289 12.516780 2.470675 11.533209 2.422607 6.452974 4.323210 7.575740 2.866513 6.589763 5.386608 8.898084 2.461761 7.594114 2.460024 10.046918 0.000000 4.913727 2.919713 12.467383 3.740541 11.749464 3.790878 6.063537 2.459453 7.350629 4.562736 5.905818 1.406352 8.562759 2.817276 7.635590 1.421647 10.025557 0.000000 4.913777 12.467470 2.919678 11.749616 3.740539 6.063437 3.790837 7.350591 2.459406 5.906006 4.562975 8.562728 1.406364 7.635733 2.817299 10.025635 1.421648 9.803155 0.000000 4.252993 3.757465 11.356673 2.799023 10.238342 3.795832 5.649674 2.458320 6.599792 5.077448 6.064088 2.816049 7.981674 1.403013 6.429988 1.420771 8.889279 2.437599 9.004173 0.000000 4.252882 11.356638 3.757460 10.238384 2.799052 5.649318 3.795823 6.599565 2.458249 6.064049 5.077509 7.981467 2.816043 6.429947 1.403019 8.889215 1.420776 9.004021 2.437593 7.664052 0.000000 6.588561 1.398672 13.856132 1.321184 12.736601 5.823257 7.929773 4.366633 9.007552 6.875450 8.090712 3.859246 10.352758 3.812408 8.926651 1.501136 11.386660 2.576171 11.443293 2.508899 10.172520 0.000000 6.588496 13.856106 1.398673 12.736630 1.321191 7.929501 5.823221 9.007370 4.366556 8.090780 6.875608 10.352599 3.859236 8.926627 3.812418 11.386608 1.501114 11.443171 2.576149 10.172522 2.508898 12.680709 0.000000 3.332842 7.344900 9.732319 7.909379 9.848149 2.219911 3.337977 3.056073 4.759759 1.088008 2.255053 3.083738 5.413717 4.444264 5.807528 5.508062 7.594166 4.451316 6.817946 5.476901 7.130586 6.940304 9.092057 0.000000 3.332886 9.732141 7.345241 9.848100 7.909657 3.337974 2.219765 4.759638 3.056258 2.255063 1.088021 5.413492 3.084055 5.807613 4.444356 7.594052 5.508355 6.817719 4.451674 7.130620 5.477069 9.091956 6.940601 2.720250 0.000000 4.126232 4.968897 11.483787 5.857114 11.172262 2.724829 4.874828 2.185977 6.307679 2.860983 4.294568 1.095445 7.297412 3.443068 6.971429 3.447511 9.151215 2.165542 8.649059 3.911440 8.373442 4.739150 10.637507 2.424728 5.033413 0.000000 4.126386 11.483953 4.968872 11.172498 5.857123 4.874923 2.724744 6.307776 2.185971 4.294871 2.861291 7.297492 1.095440 6.971705 3.443074 9.151392 3.447520 8.649156 2.165552 8.373709 3.911430 10.637716 4.739138 5.033761 2.425136 7.152541 0.000000 2.483483 5.892490 9.193884 4.834762 8.089067 2.728963 3.878349 2.178535 4.584133 4.120307 4.663057 3.435954 5.999483 1.093986 4.274584 3.449861 6.729962 3.911261 6.919498 2.170309 5.493743 4.678953 8.002257 4.897507 5.746940 4.348038 6.532888 0.000000 2.483273 9.193828 5.892495 8.089117 4.834802 3.877859 2.729002 4.583828 2.178526 4.662857 4.120217 5.999201 3.435961 4.274506 1.093979 6.729871 3.449884 6.919295 3.911276 5.493732 2.170320 8.002243 4.678963 5.746720 4.897494 6.532539 4.348037 3.323423 0.000000 5.868946 2.628121 13.425952 4.145249 12.789337 4.644331 6.927870 3.433443 8.270799 5.199297 6.604767 2.145152 9.422490 3.913138 8.645317 2.203079 11.003121 1.096518 10.705071 3.447401 10.026745 2.843324 12.440454 4.873455 7.430772 2.449279 9.419948 5.007045 7.969441 0.000000 5.869035 13.426074 2.628068 12.789513 4.145233 6.927848 4.644292 8.270814 3.433413 6.605033 5.199597 9.422515 2.145175 8.645498 3.913167 11.003236 2.203076 10.705117 1.096523 10.026930 3.447399 12.440608 2.843295 7.431098 4.873888 9.419913 2.449308 7.969675 5.007066 11.567366 0.000000 4.914185 4.042782 11.598349 2.391439 10.271978 4.693653 6.328343 3.459442 7.111049 6.032811 6.906928 3.909503 8.524950 2.184971 6.729763 2.153077 9.157716 3.415973 9.432679 1.093878 7.850702 2.655485 10.346418 6.509868 7.989439 5.004763 9.025140 2.527086 5.709135 4.339783 10.490604 0.000000 4.914021 11.598252 4.042789 10.271951 2.391476 6.327911 4.693654 7.110750 3.459377 6.906830 6.032837 8.524678 3.909500 6.729626 2.184967 9.157581 2.153078 9.432463 3.415969 7.850615 1.093881 10.346348 2.655493 7.989339 6.510011 9.024820 5.004755 5.709030 2.527090 10.490364 4.339780 7.885680 0.000000 8.532220 1.017331 15.908956 2.670336 14.831792 7.614987 9.819047 6.180440 10.978327 8.495535 9.813144 5.342937 12.286266 5.844486 10.980540 3.406404 13.438285 3.936705 13.430650 4.595511 12.248411 2.098888 14.754239 8.354218 10.749280 5.966922 12.486307 6.760148 10.079557 3.582987 14.401251 4.709620 12.442362 0.000000 7.458698 1.015887 14.986200 3.326740 14.136714 6.369147 8.639757 5.014309 9.907496 7.075641 8.453400 3.935940 11.137941 5.047098 10.105159 2.666775 12.529357 2.578280 12.364671 4.076218 11.442987 2.125419 13.916864 6.808081 9.323582 4.386778 11.222388 6.088560 9.308394 1.941121 13.278681 4.588955 11.776687 1.739621 0.000000 8.532178 15.908943 1.017331 14.831825 2.670328 9.818827 7.614928 10.978175 6.180355 9.813268 8.495732 12.286138 5.342914 10.980537 5.844493 13.438249 3.406380 13.430552 3.936670 12.248426 4.595508 14.754250 2.098888 10.749457 8.354563 12.486134 5.966896 10.079587 6.760156 14.401120 3.582930 12.442436 4.709631 16.819441 15.935092 0.000000 7.458686 14.986223 1.015888 14.136789 3.326741 8.639603 6.369059 9.907395 5.014215 8.453565 7.075856 11.137858 3.935902 10.105217 5.047091 12.529366 2.666748 12.364613 2.578233 11.443057 4.076200 13.916916 2.125417 9.323809 6.808439 11.222253 4.386739 9.308496 6.088550 13.278584 1.941053 11.776815 4.588951 15.935127 14.917349 1.739626 0.000000 8.091761 2.547651 14.987108 1.040724 13.611634 7.533133 9.486920 6.099123 10.413534 8.692340 9.820028 5.788845 11.808319 5.241824 10.112221 3.341568 12.545861 4.552470 12.783207 3.838833 11.237726 1.981911 13.729324 8.849460 10.858531 6.709213 12.211494 5.865098 9.097918 4.774379 13.826001 3.388944 11.236541 2.383322 3.558425 15.826725 15.158602 0.000000 8.091680 14.987059 2.547635 13.611634 1.040727 9.486602 7.533135 10.413317 6.099069 9.820065 8.692486 11.808129 5.788846 10.112146 5.241862 12.545777 3.341561 12.783058 4.552453 11.237682 3.838864 13.729296 1.981912 10.858592 8.849747 12.211262 6.709207 9.097864 5.865146 13.825829 4.774338 11.236563 3.388994 15.826694 15.158529 2.383295 3.558410 14.554863 0.000000 C18H16N4O 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 0 288.2187999999998 AuxInfo=1/0/N:12,14,13,15,18,20,19,21,10,11,8,9,16,17,6,7,22,23,4,2,5,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.2/rA:39ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s6;s7;s6;s7s10;s8;s9;s8;s9;;;s12s16;s13s17;s14s16;s15s17;s2s4s16;s3s5s17;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s2;s2;s3;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7445263 0.0795613 0.0718801 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= 14535 NPrTT= 75222 LenC2= 11086 LenP2D= 34946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.89D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -988.066861739612 -988.189172548513 -0.122310808902 -988.278283041815 -0.089110493302 -987.659044286736 0.619238755079 -988.387173165823 -0.728128879087 -988.440275087433 -0.053101921610 -988.442143455085 -0.001868367652 -988.442248878363 -0.000105423278 -988.442294272548 -0.000045394185 -988.442487333143 -0.000193060595 -988.442490720361 -0.000003387217 -988.442486882864 0.000003837496 -988.442493266321 -0.000006383457 -988.442493542575 -0.000000276254 -988.442493543911 -0.000000001336 -988.442493544192 -0.000000000281 -988.442493544229 -0.000000000037 -988.442493544 17 9.835413932137e+02 -5.542774761948e+03 1.949968509413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.90D+03 3.92D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.75D+02 4.12D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.47D+00 1.10D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 8.33D-04 2.19D-03. 94 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.45D-07 3.19D-05. 20 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.37D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.59D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 584 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 550.602 -0.004 264.530 0.013 0.004 89.619 928.713 -0.024 637.040 -0.027 0.013 134.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3727.600S Sat Jul 1 04:00:10 2017 -18.82910 -14.01645 -14.01645 -13.96170 -13.96170 -9.97852 -9.97852 -9.96737 -9.96737 -9.92896 -9.92895 -9.91986 -9.91986 -9.91715 -9.91714 -9.91460 -9.91435 -9.91400 -9.91400 -9.90510 -9.90510 -9.90048 -9.90048 -1.01869 -0.86642 -0.86642 -0.78888 -0.78389 -0.77279 -0.77215 -0.73820 -0.72847 -0.69922 -0.67978 -0.67858 -0.65561 -0.60261 -0.57831 -0.56843 -0.55334 -0.53434 -0.53396 -0.51515 -0.50318 -0.49820 -0.49570 -0.48274 -0.46506 -0.46467 -0.44760 -0.41474 -0.41345 -0.40386 -0.40217 -0.39966 -0.39206 -0.37792 -0.37589 -0.37265 -0.36950 -0.35960 -0.35526 -0.35226 -0.32846 -0.32435 -0.32263 -0.31958 -0.31127 -0.30108 -0.29774 -0.26061 -0.25703 -0.23141 -0.23120 -0.23079 -0.20322 -0.20318 -0.20225 -0.19808 -0.17721 -0.09055 -0.06213 -0.03970 -0.03884 -0.01844 0.00482 0.04081 0.04180 0.04950 0.05880 0.06845 0.07943 0.08228 0.08411 0.10131 0.11752 0.11861 0.12189 0.12342 0.12673 0.12775 0.12935 0.14891 0.16291 0.16638 0.17760 0.18553 0.18565 0.19320 0.19598 0.20059 0.20604 0.21524 0.22518 0.22735 0.23508 0.24158 0.25460 0.25645 0.25750 0.26572 0.26725 0.27965 0.28051 0.29166 0.29387 0.29626 0.30139 0.30914 0.30938 0.31306 0.32604 0.32773 0.33335 0.34296 0.34848 0.35520 0.35544 0.35676 0.35854 0.36386 0.37507 0.38178 0.38420 0.38581 0.38675 0.39388 0.39468 0.39580 0.40709 0.41146 0.41704 0.42098 0.42416 0.43259 0.43378 0.43571 0.43904 0.44173 0.44494 0.44678 0.45391 0.46378 0.46741 0.49193 0.49509 0.50074 0.50214 0.51544 0.52690 0.54001 0.54847 0.55455 0.56024 0.57135 0.58009 0.59162 0.60694 0.61526 0.62062 0.63179 0.64890 0.65388 0.66026 0.66738 0.66876 0.70188 0.70716 0.71558 0.75323 0.76313 0.77216 0.77592 0.78219 0.79981 0.81144 0.83987 0.88203 0.88487 0.90281 0.91272 0.91999 0.92276 0.93371 0.94601 0.95027 0.96045 0.96183 0.98130 0.99933 1.00513 1.01051 1.02000 1.04557 1.05470 1.06670 1.06770 1.07720 1.09011 1.11871 1.13555 1.16473 1.18053 1.19602 1.23706 1.24567 1.25468 1.28739 1.30328 1.32304 1.33192 1.34268 1.37928 1.44355 1.46871 1.49136 1.51472 1.52675 1.78812 22.24983 22.38193 22.47900 22.48260 22.53158 22.54697 22.57022 22.57619 22.57907 22.65639 22.65833 22.68674 22.70738 22.74227 22.74367 22.76674 22.78451 22.79998 31.44751 31.44859 31.55470 31.55500 41.53894 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 O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293901 -0.663731 -0.663734 -0.383523 -0.383522 0.235580 0.235579 0.363535 0.363613 -0.370161 -0.370128 -0.421037 -0.421109 -0.379601 -0.379596 0.352276 0.352291 -0.340299 -0.340298 -0.372956 -0.372956 0.078834 0.078832 0.245453 0.245458 0.223242 0.223254 0.257894 0.257915 0.188818 0.188812 0.293876 0.293870 0.314803 0.311462 0.314803 0.311460 0.212447 0.212445 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 O N N N N C C C C C C C C C C C C C C C C C C -0.293901 -0.037466 -0.037471 -0.171075 -0.171077 0.235580 0.235579 0.363535 0.363613 -0.124708 -0.124669 -0.197795 -0.197855 -0.121707 -0.121681 0.352276 0.352291 -0.151481 -0.151485 -0.079080 -0.079086 0.078834 0.078832 0.00000 4.81531660e-05 2.31395479e+00 1.31160860e-04 5.50601544e+02 -3.77719686e-03 2.64530486e+02 1.33464744e-02 3.64028983e-03 8.96194438e+01 -51.7132 -51.2152 -0.0010 0.0004 0.0008 2.1496 2.4374 5.4533 26.3239 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.7096 -51.1813 26.2750 28.9988 37.8529 60.3476 65.7106 116.5636 137.2237 176.6966 190.8429 230.4701 254.3060 291.4951 300.2108 326.3045 348.8777 352.7738 376.6858 414.6839 415.0108 435.2450 436.1346 449.6733 455.9940 477.1570 486.9886 488.4840 496.7638 530.5110 590.5155 609.4494 634.1868 635.0643 643.0341 643.5977 652.0143 657.9950 753.6684 754.1436 755.1040 759.8383 796.3161 804.8738 805.2514 822.6930 823.7502 866.5748 884.2662 887.6837 900.1749 902.1529 945.6545 945.8990 998.8979 1002.7938 1013.3550 1020.1137 1021.4363 1030.9013 1031.8981 1039.7191 1061.2948 1070.9775 1072.8165 1118.6273 1121.6925 1143.9316 1145.2541 1188.2310 1207.7370 1212.3483 1268.0715 1288.0051 1316.4780 1317.5300 1333.4898 1358.6899 1374.0685 1385.8455 1392.5435 1423.0776 1424.0588 1479.7762 1495.8933 1547.3743 1551.1158 1564.5887 1589.5194 1595.9355 1596.9633 1621.6170 1624.3941 1639.6002 1640.0458 3118.5973 3118.7527 3148.4072 3148.6216 3156.7183 3156.9183 3176.0442 3176.1728 3218.6455 3237.7979 3328.8595 3328.9134 3547.6446 3547.6652 3690.1982 3690.2111 3.4383 3.4655 4.0403 4.4272 6.3183 5.7881 4.5371 5.7928 6.3910 5.6352 5.3214 6.0775 4.4667 4.9182 6.4265 2.8117 1.3275 1.5405 5.0653 2.2592 2.1617 1.2165 1.2212 3.9488 3.8825 4.3308 2.8028 4.8570 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