Gaussian 09 GINC-KIMIK2072 CBGUSER 000033177 EM64L-G09RevD.01 2-May-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 325.20600319999977 0 1 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41FOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20293.inp" -scrdir="/scratch/" chk=000033177.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 000033177 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 19 16 16 16 16 14 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 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 24 16 25 15 19 41 19 7 9 11 8 12 10 13 10 14 15 19 26 27 16 28 17 29 30 31 32 18 17 33 20 21 22 34 23 35 24 36 24 37 38 39 40 1.3394 1.3637 1.4256 1.2438 1.3579 0.981 1.2219 1.3767 1.3691 1.4485 1.3965 1.3994 1.423 1.409 1.3758 1.4791 1.4366 1.5041 1.0938 1.094 1.3978 1.0818 1.3996 1.0863 1.0948 1.0946 1.0948 1.494 1.3936 1.0873 1.3754 1.3756 1.3949 1.0843 1.3949 1.0854 1.3949 1.0861 1.3948 1.0859 1.095 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 16 19 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 6 6 6 19 19 26 7 7 16 8 8 17 9 9 9 30 30 31 3 3 10 2 2 12 13 13 16 15 15 20 4 4 5 18 18 22 18 18 23 20 20 24 21 21 24 1 1 22 2 2 2 38 38 39 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 25 41 9 11 11 8 12 12 10 13 13 10 14 14 9 15 15 19 26 27 26 27 27 16 28 28 17 29 29 30 31 32 31 32 32 10 18 18 12 17 17 16 33 33 20 21 21 5 11 11 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 116.979 111.8754 110.174 124.805 125.0209 107.1172 130.217 122.6659 107.0616 118.772 134.1664 107.9269 121.8534 130.2196 107.7203 127.6995 124.5801 112.3514 108.7436 108.5777 109.5595 109.6586 107.8386 117.5436 118.6544 123.8008 119.1979 120.8815 119.9205 110.7917 111.5474 111.2468 107.2672 108.7582 107.0561 123.3724 115.6218 121.0026 119.3975 119.5599 121.0426 120.778 119.1695 120.0525 118.56 118.5765 122.8635 123.6924 109.9168 126.3907 118.5636 123.8118 117.6246 118.5679 122.9447 118.4873 120.0021 120.0445 119.9534 120.0006 120.0381 119.9612 120.0085 119.9892 120.0022 107.1255 111.6364 111.6407 106.8332 106.8397 112.3811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 41 41 9 9 11 11 7 7 11 11 7 7 7 9 9 9 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 6 6 14 14 6 6 6 10 10 10 8 8 9 9 6 6 26 26 27 27 7 7 28 28 8 8 29 29 3 3 10 10 2 2 12 12 15 15 21 21 15 15 20 20 18 18 34 34 18 18 35 35 20 20 36 36 21 21 37 37 2 2 2 2 2 4 4 6 6 6 6 6 6 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 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 25 25 25 19 19 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 17 38 39 40 5 11 8 12 8 12 10 14 10 14 19 26 27 19 26 27 10 13 10 13 16 28 16 28 9 15 9 15 17 29 17 29 8 15 8 15 30 31 32 30 31 32 3 18 3 18 4 5 4 5 4 5 2 17 2 17 16 33 16 33 20 21 20 21 13 33 13 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 1 23 1 23 1 22 1 22 0.0217 -179.9905 -179.9329 63.438 -63.2935 0.0355 179.9223 -0.0073 -179.9901 179.8951 -0.0877 -0.0028 179.9537 -179.905 0.0516 -89.9978 148.5504 31.4645 89.8903 -31.5614 -148.6473 0.0142 -179.9906 179.9985 -0.0062 179.9928 0.3658 0.0124 -179.6146 -0.016 -179.9798 179.9898 0.026 0.0072 179.9808 -179.9991 -0.0256 0.0116 179.9768 -179.94 0.0252 67.1057 -173.4688 -54.005 -112.9485 6.4771 125.9408 -90.6726 90.0027 89.3692 -89.9554 -179.8695 0.0135 -58.8853 120.9977 59.288 -120.8291 179.9677 -0.0199 -0.4262 179.5862 -0.015 179.9938 -179.9888 0.02 -179.3843 0.5522 -0.0098 179.9268 -179.9658 0.0252 0.0218 -179.9871 179.9396 -0.0687 0.0059 179.9976 -179.9313 0.0746 0.0024 -179.9917 -0.005 179.987 -179.9972 -0.0051 -0.0116 -179.9895 179.9827 0.0049 179.9725 -0.0041 -0.0196 -179.9961 -179.964 0.0125 0.0138 179.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14094 LenP2D= 44387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.25D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00505 0.00552 0.00854 0.01288 0.01354 0.01660 0.01770 0.01918 0.01970 0.01996 0.02045 0.02056 0.02091 0.02109 0.02130 0.02140 0.02155 0.02157 0.02157 0.02162 0.02169 0.02171 0.02213 0.02241 0.02260 0.02283 0.02375 0.02621 0.03474 0.03646 0.04936 0.05193 0.06551 0.07240 0.07534 0.09822 0.10091 0.10700 0.13699 0.14242 0.15530 0.15808 0.15972 0.15997 0.16000 0.16000 0.16003 0.16007 0.16012 0.16029 0.16059 0.16074 0.16152 0.20377 0.22026 0.22264 0.22447 0.22867 0.23545 0.24174 0.24492 0.24789 0.24852 0.24939 0.24997 0.25009 0.25051 0.25146 0.25220 0.25550 0.27640 0.31374 0.32662 0.32721 0.34080 0.34199 0.34235 0.34255 0.34268 0.34287 0.34365 0.34434 0.34673 0.35121 0.35150 0.35245 0.35278 0.35340 0.35405 0.35973 0.36721 0.37907 0.39004 0.40418 0.41201 0.42303 0.42606 0.43106 0.44079 0.45467 0.45667 0.45992 0.46136 0.46497 0.47126 0.47543 0.48775 0.48905 0.49824 0.51108 0.51970 0.52471 0.54345 0.57462 0.84782 0.93661 RFO step: Lambda=-1.24814920D-07. 1 2 3 0.00138892 0.00000203 0.00000000 0.00000190 0.00000025 0.00000025 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 A69 A70 A71 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 2.66243 2.65622 2.76395 2.42010 2.64699 1.88126 2.34999 2.66477 2.65308 2.74277 2.70356 2.67038 2.76978 2.68675 2.66773 2.83318 2.78805 2.89979 2.08746 2.08500 2.67052 2.06661 2.65079 2.06603 2.09425 2.07757 2.09150 2.84748 2.69555 2.06706 2.68418 2.68516 2.66649 2.06755 2.66147 2.06811 2.65660 2.06670 2.65982 2.06674 2.07836 2.09407 2.09425 2.05111 1.91776 1.91466 2.17165 2.19606 1.87725 2.24594 2.15964 1.86793 2.05641 2.35726 1.89473 2.11711 2.27061 1.87007 2.26102 2.15102 1.97819 1.92252 1.93096 1.87233 1.89793 1.85706 2.03464 2.12556 2.12297 2.08824 2.10849 2.08646 1.95071 1.90452 1.94792 1.86015 1.88878 1.90943 2.11836 2.06587 2.09865 2.16830 2.00008 2.11480 2.11205 2.11494 2.05619 2.13552 2.06270 2.08151 2.15555 1.90523 2.22202 2.10658 2.09084 2.08559 2.11027 2.06507 2.10778 2.06115 2.12555 2.09648 2.05870 2.12901 2.09545 2.06758 2.06774 2.14785 1.83632 1.94338 1.94426 1.91325 1.91247 1.91268 0.00627 -3.13970 3.13135 1.06000 -1.08095 -0.02458 3.08911 0.00413 3.11757 3.10462 -0.06512 0.00559 3.10977 -3.09419 0.00999 -1.50168 2.68374 0.63538 1.59219 -0.50558 -2.55394 -0.01181 3.07852 -3.12697 -0.03665 -3.09376 0.05359 0.01556 -3.12028 0.01516 3.10746 -3.06223 0.03007 0.02972 -3.10966 3.10189 -0.03749 -0.01277 -3.10892 -3.11258 0.07446 1.16050 -3.06982 -0.95745 -2.02746 0.02540 2.13778 -2.59912 0.56946 0.48614 -2.62846 2.87994 -0.29091 -1.27718 1.83516 0.72465 -2.44619 -3.13414 0.01210 0.00170 -3.13524 -0.00393 3.13642 3.13548 -0.00736 -2.58251 0.46908 0.53290 -2.69870 3.12781 -0.01258 -0.01801 3.12479 3.05924 -0.06155 0.00859 -3.11220 -3.07942 0.05025 -0.02498 3.10470 0.01114 -3.12663 3.13199 -0.00578 0.02068 -3.12795 -3.10871 0.02586 3.13269 -0.01570 -0.01266 3.12214 3.13471 -0.00008 0.00001 -3.13478 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00006 -0.00004 -0.00004 -0.00001 -0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 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-0.00013 -0.00018 -0.00024 0.00003 -0.00003 0.00016 0.00009 -0.00004 -0.00011 -0.00001 0.00010 0.00005 0.00016 0.00004 0.00003 0.00010 0.00010 0.00001 0.00000 -0.00010 -0.00011 -0.00002 -0.00001 -0.00002 -0.00001 -0.00019 -0.00007 -0.00004 0.00008 0.00011 0.00002 -0.00001 0.00011 -0.00007 0.00001 0.00003 -0.00003 -0.00004 -0.00004 0.00010 -0.00001 -0.00012 -0.00002 0.00005 -0.00006 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00011 0.00000 0.00000 -0.00003 0.00011 0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00001 0.00002 0.00002 0.00006 -0.00007 0.00000 0.00001 -0.00010 -0.00003 0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00003 -0.00009 0.00010 -0.00003 0.00018 -0.00014 -0.00005 -0.00003 0.00000 0.00008 -0.00001 0.00001 0.00004 0.00006 -0.00010 0.00003 0.00002 -0.00005 -0.00019 0.00009 0.00011 -0.00017 0.00017 -0.00002 0.00004 0.00003 -0.00006 0.00000 0.00005 -0.00005 0.00001 -0.00006 0.00005 0.00012 -0.00001 -0.00010 -0.00001 0.00004 -0.00002 0.00006 -0.00002 -0.00005 0.00004 -0.00009 0.00006 0.00004 -0.00008 0.00003 0.00005 -0.00004 -0.00002 0.00006 0.00003 -0.00009 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00010 -0.00002 -0.00013 -0.00009 -0.00013 -0.00003 -0.00016 0.00011 0.00060 0.00028 -0.00170 -0.00203 -0.00087 -0.00007 0.00147 0.00227 0.00029 0.00024 0.00024 -0.00238 -0.00243 -0.00243 -0.00011 -0.00027 0.00019 0.00004 0.00031 0.00021 -0.00005 -0.00016 -0.00041 -0.00013 -0.00021 0.00006 -0.00004 -0.00004 -0.00025 -0.00025 0.00078 0.00051 -0.00011 -0.00037 0.00308 0.00281 0.00292 0.00407 0.00380 0.00391 -0.00061 -0.00092 -0.00029 -0.00059 -0.00118 -0.00089 -0.00119 -0.00090 -0.00114 -0.00085 -0.00004 0.00008 0.00006 0.00018 0.00006 0.00004 0.00007 0.00005 0.00047 0.00050 0.00077 0.00080 0.00002 0.00004 -0.00009 -0.00007 0.00014 0.00015 0.00010 0.00011 -0.00013 -0.00021 -0.00009 -0.00016 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00008 0.00008 -0.00003 -0.00007 -0.00009 -0.00013 0.00004 0.00008 0.00004 0.00008 2.66224 2.65614 2.76391 2.42018 2.64710 1.88128 2.34998 2.66488 2.65301 2.74278 2.70359 2.67035 2.76974 2.68671 2.66783 2.83317 2.78793 2.89977 2.08751 2.08493 2.67056 2.06661 2.65080 2.06604 2.09425 2.07756 2.09147 2.84737 2.69555 2.06706 2.68416 2.68526 2.66650 2.06756 2.66140 2.06812 2.65658 2.06670 2.65988 2.06675 2.07834 2.09409 2.09427 2.05118 1.91769 1.91466 2.17166 2.19596 1.87722 2.24598 2.15963 1.86797 2.05639 2.35723 1.89476 2.11701 2.27070 1.87005 2.26120 2.15088 1.97814 1.92249 1.93097 1.87241 1.89792 1.85707 2.03468 2.12563 2.12287 2.08826 2.10852 2.08640 1.95051 1.90461 1.94802 1.85998 1.88895 1.90941 2.11840 2.06589 2.09859 2.16830 2.00013 2.11475 2.11205 2.11489 2.05624 2.13563 2.06269 2.08140 2.15554 1.90527 2.22200 2.10664 2.09082 2.08554 2.11031 2.06497 2.10784 2.06119 2.12547 2.09651 2.05876 2.12897 2.09543 2.06765 2.06777 2.14775 1.83636 1.94340 1.94429 1.91326 1.91248 1.91258 0.00625 -3.13983 3.13127 1.05987 -1.08098 -0.02474 3.08922 0.00473 3.11785 3.10292 -0.06715 0.00472 3.10970 -3.09272 0.01225 -1.50139 2.68398 0.63562 1.58981 -0.50801 -2.55637 -0.01192 3.07825 -3.12678 -0.03661 -3.09344 0.05380 0.01550 -3.12044 0.01475 3.10733 -3.06244 0.03014 0.02969 -3.10970 3.10164 -0.03775 -0.01200 -3.10841 -3.11268 0.07409 1.16358 -3.06700 -0.95452 -2.02340 0.02920 2.14168 -2.59973 0.56854 0.48585 -2.62906 2.87876 -0.29179 -1.27837 1.83426 0.72351 -2.44704 -3.13419 0.01217 0.00176 -3.13506 -0.00386 3.13646 3.13556 -0.00731 -2.58204 0.46958 0.53367 -2.69790 3.12783 -0.01253 -0.01810 3.12472 3.05938 -0.06140 0.00870 -3.11209 -3.07955 0.05005 -0.02507 3.10453 0.01111 -3.12659 3.13196 -0.00575 0.02068 -3.12795 -3.10863 0.02593 3.13267 -0.01577 -0.01274 3.12201 3.13475 0.00000 0.00005 -3.13470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.008018 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.634988e-07 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 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 20 21 21 22 22 23 23 25 25 25 24 16 25 15 19 41 19 7 9 11 8 12 10 13 10 14 15 19 26 27 16 28 17 29 30 31 32 18 17 33 20 21 22 34 23 35 24 36 24 37 38 39 40 1.4089 1.4056 1.4626 1.2807 1.4007 0.9955 1.2436 1.4101 1.404 1.4514 1.4307 1.4131 1.4657 1.4218 1.4117 1.4993 1.4754 1.5345 1.1046 1.1033 1.4132 1.0936 1.4027 1.0933 1.1082 1.0994 1.1068 1.5068 1.4264 1.0938 1.4204 1.4209 1.411 1.0941 1.4084 1.0944 1.4058 1.0936 1.4075 1.0937 1.0998 1.1081 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 16 19 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 6 6 6 19 19 26 7 7 16 8 8 17 9 9 9 30 30 31 3 3 10 2 2 12 13 13 16 15 15 20 4 4 5 18 18 22 18 18 23 20 20 24 21 21 24 1 1 22 2 2 2 38 38 39 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 25 41 9 11 11 8 12 12 10 13 13 10 14 14 9 15 15 19 26 27 26 27 27 16 28 28 17 29 29 30 31 32 31 32 32 10 18 18 12 17 17 16 33 33 20 21 21 5 11 11 22 34 34 23 35 35 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 117.52 109.8797 109.7021 124.4266 125.825 107.5586 128.6829 123.7382 107.0248 117.8237 135.0613 108.5601 121.3012 130.0962 107.1473 129.5471 123.2443 113.3418 110.1523 110.6361 107.2768 108.7434 106.4019 116.5762 121.7858 121.6372 119.6471 120.8076 119.5451 111.7673 109.1208 111.6074 106.5787 108.2189 109.4023 121.3733 118.3654 120.2438 124.2343 114.5961 121.1691 121.0114 121.1774 117.8112 122.3562 118.1842 119.2615 123.5037 109.1618 127.3124 120.698 119.7961 119.4953 120.9097 118.3196 120.7671 118.0953 121.7849 120.1194 117.9549 121.9834 120.0605 118.4637 118.4726 123.0625 105.2133 111.3477 111.3977 109.6211 109.5763 109.5887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 16 16 16 41 41 9 9 11 11 7 7 11 11 7 7 7 9 9 9 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 6 6 14 14 6 6 6 10 10 10 8 8 9 9 6 6 26 26 27 27 7 7 28 28 8 8 29 29 3 3 10 10 2 2 12 12 15 15 21 21 15 15 20 20 18 18 34 34 18 18 35 35 20 20 36 36 21 21 37 2 2 2 2 2 4 4 6 6 6 6 6 6 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 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 25 25 25 19 19 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 17 38 39 40 5 11 8 12 8 12 10 14 10 14 19 26 27 19 26 27 10 13 10 13 16 28 16 28 9 15 9 15 17 29 17 29 8 15 8 15 30 31 32 30 31 32 3 18 3 18 4 5 4 5 4 5 2 17 2 17 16 33 16 33 20 21 20 21 13 33 13 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 1 23 1 23 1 22 1 0.3591 -179.8914 179.4133 60.7335 -61.9341 -1.4084 176.993 0.2367 178.6236 177.8818 -3.7313 0.3201 178.1765 -177.2842 0.5722 -86.0397 153.767 36.4047 91.2257 -28.9677 -146.3299 -0.6766 176.386 -179.1624 -2.0998 -177.2592 3.0706 0.8914 -178.7789 0.8687 178.0443 -175.4526 1.723 1.703 -178.1703 177.7253 -2.1481 -0.7319 -178.128 -178.3374 4.2665 66.4918 -175.8876 -54.8577 -116.165 1.4556 122.4855 -148.9188 32.6275 27.8537 -150.5999 165.0083 -16.6678 -73.1771 105.1468 41.5195 -140.1565 -179.5732 0.6931 0.0976 -179.6361 -0.2249 179.7034 179.6501 -0.4216 -147.9668 26.8761 30.5329 -154.6243 179.2101 -0.7206 -1.032 179.0373 175.2817 -3.5266 0.4924 -178.3158 -176.4379 2.8792 -1.4312 177.8859 0.6381 -179.1428 179.4499 -0.331 1.1846 -179.2182 -178.1157 1.4815 179.4901 -0.8993 -0.7252 178.8854 179.6059 -0.0046 0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.20600319999977 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41FOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.398267 0.000000 6.223198 7.354986 0.000000 10.089186 6.698674 7.789332 0.000000 8.007487 5.912943 6.531797 2.275451 0.000000 8.028757 4.890939 4.400393 3.630914 2.802631 0.000000 8.088261 3.642386 4.468631 4.515878 3.453770 1.376736 0.000000 7.144231 4.163912 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0.000000 2.418524 7.371126 4.802790 9.366130 7.332760 6.394562 5.819742 4.557331 5.716130 4.480316 7.743435 6.622947 4.189538 6.578632 3.854419 6.325170 5.199717 2.460693 7.995257 1.411045 2.835449 0.000000 2.420101 8.806880 4.225336 10.641619 8.769179 7.277607 6.894365 5.489204 6.292270 5.020934 8.686415 7.892380 5.228341 6.900890 3.819025 7.666552 6.440703 2.461417 9.251473 2.839017 1.408389 2.473133 0.000000 1.408897 8.407732 4.997603 10.526002 8.532934 7.362070 6.837334 5.476127 6.535575 5.246394 8.755745 7.700278 5.060022 7.282158 4.302432 7.361656 6.128328 2.798330 9.138787 2.415724 2.413132 1.405811 1.407517 0.000000 10.658414 1.462618 8.839718 6.047508 6.204102 5.337815 4.288655 5.160720 6.552029 6.499540 5.479925 2.879339 4.911640 7.865909 7.820034 2.452519 3.726361 8.213845 5.780625 7.780548 9.397944 8.607431 10.094898 9.707765 0.000000 10.576803 6.547339 5.397468 2.729225 3.079182 2.105119 3.391889 4.365473 2.710698 4.044718 1.104636 4.116150 5.691641 2.669911 5.222901 5.490893 6.146132 6.558368 2.140502 6.907712 7.733321 8.298436 9.001610 9.212448 6.476547 0.000000 10.704640 5.069441 6.245510 2.507803 3.262101 2.110140 2.728023 4.061184 3.377073 4.355511 1.103333 2.844767 5.126334 4.006768 5.763239 4.229403 5.184332 6.914971 2.158729 7.056521 8.165677 8.381491 9.337907 9.396613 4.809019 1.768013 0.000000 9.905259 2.787170 6.838434 3.880100 3.972651 2.876114 2.195646 3.498592 4.208197 4.518630 2.905155 1.093600 3.974216 5.393895 5.970657 2.194160 3.472084 6.708066 3.384340 6.503162 7.995863 7.627017 8.937179 8.740865 2.580262 3.921308 2.347366 0.000000 5.261275 4.545388 4.441249 7.826763 6.443486 4.483163 3.446353 2.192926 4.302766 3.020985 5.871811 3.973647 1.093297 5.656331 3.278788 3.448163 2.162276 2.898802 6.594767 2.731792 3.743657 3.470953 4.307787 4.159067 5.860565 6.540744 6.133150 5.067247 0.000000 9.530596 7.816099 3.541504 4.958405 4.422333 2.912220 4.170344 4.385755 2.169848 3.339917 3.121224 5.387202 5.757695 1.108228 3.888548 6.527974 6.679313 5.368668 4.047565 6.121554 6.268778 7.506507 7.628898 8.131360 8.132320 2.432952 3.931595 5.633800 6.268689 0.000000 8.102704 8.128799 2.300465 5.888606 4.631235 3.421339 4.423861 4.151804 2.129851 2.769049 4.107182 5.807321 5.436708 1.099400 2.763826 6.749650 6.593132 4.100618 4.720689 4.882853 4.938358 6.187967 6.236394 6.733994 8.678845 3.762181 5.069598 6.291724 5.708972 1.769785 0.000000 9.145235 7.762035 3.941573 4.260397 3.120508 2.833108 4.108521 4.377322 2.166748 3.368805 2.960280 5.311966 5.778274 1.106775 3.990659 6.483727 6.677730 5.249323 3.186546 5.654504 6.340207 6.986979 7.561157 7.804041 8.044467 2.590406 4.033864 5.525493 6.322977 1.794460 1.800574 0.000000 7.052120 2.540901 6.729423 7.904331 6.951983 5.268699 3.877113 3.443330 5.726778 4.821504 6.335752 3.443365 2.180096 7.220627 5.563896 2.164974 1.093843 5.356956 6.944164 4.888678 6.231681 5.391886 6.630601 6.226708 4.001140 7.230530 6.211205 4.350521 2.508177 7.727063 7.576522 7.739422 0.000000 4.583913 5.952228 3.971446 7.197717 5.201245 4.351897 3.855336 2.794870 3.837119 2.782349 5.639412 4.746296 2.903791 4.839322 2.790138 4.759329 3.964924 2.181536 5.831357 1.094101 3.443735 2.169865 3.933029 3.410009 7.003844 6.258068 6.302014 5.674028 2.751672 5.808459 4.719439 5.146569 4.540162 0.000000 4.595496 8.739714 2.534310 9.807538 8.201053 6.318652 6.225665 4.919558 5.160429 4.076538 7.662517 7.406244 5.067964 5.539236 2.677347 7.463016 6.420838 2.166132 8.465643 3.433612 1.094396 3.929262 2.181330 3.416670 9.900644 7.756969 8.320873 8.380422 4.372319 6.051602 4.791690 6.380379 6.855506 4.335093 0.000000 2.642379 7.362215 5.767675 9.553710 7.468611 6.853119 6.192104 5.057243 6.330524 5.169509 8.134298 6.835317 4.589736 7.242613 4.753696 6.447402 5.380184 3.461619 8.222172 2.193810 3.928674 1.093648 3.453931 2.171493 8.573517 8.782256 8.744537 7.796423 3.975555 8.218882 6.939753 7.532348 5.473135 2.525894 5.022464 0.000000 2.643198 9.739252 4.913957 11.665378 9.818686 8.255231 7.892232 6.478767 7.227181 5.978072 9.662324 8.888202 6.178711 7.754087 4.704567 8.626794 7.362945 3.463195 10.278541 3.932347 2.193492 3.453319 1.093673 2.172419 11.054963 9.924559 10.304878 9.940387 5.212466 8.416970 7.019598 8.453348 7.482300 5.026338 2.547662 4.339222 0.000000 11.260253 2.047704 9.838855 7.002941 7.212363 6.433791 5.352059 6.134606 7.630923 7.514194 6.565568 3.952395 5.726081 8.959848 8.791583 3.330065 4.430355 9.091518 6.816571 8.596289 10.231819 9.315625 10.844464 10.397413 1.099818 7.554711 5.863244 3.673680 6.592564 9.224827 9.759221 9.138668 4.462226 7.844961 10.763768 9.209739 11.780162 0.000000 10.717730 2.132422 8.854420 5.344444 5.480215 5.126048 4.213788 5.207846 6.387086 6.460805 5.123447 2.860413 5.142329 7.626146 7.826753 2.772878 4.096105 8.243199 5.144091 7.716371 9.513931 8.563266 10.217613 9.759164 1.108135 6.166101 4.535076 2.370072 6.134909 7.963042 8.475117 7.656460 4.504781 6.832823 10.063619 8.461772 11.226492 1.804458 0.000000 11.173788 2.133113 8.750349 5.771686 6.247408 5.126231 4.232210 5.235292 6.391111 6.481375 5.123344 2.872896 5.158600 7.630213 7.841198 2.782200 4.103493 8.407940 5.617793 8.151980 9.570951 9.094508 10.385469 10.139304 1.108229 6.019817 4.296007 2.379251 6.147197 7.748655 8.497078 7.855689 4.503162 7.413534 9.961101 9.177513 11.324584 1.804038 1.810964 0.000000 12.111725 7.100839 8.202690 0.995518 2.427895 4.442490 5.175362 6.378699 5.365813 6.465177 3.273906 5.218916 7.457946 5.456447 7.729578 6.487777 7.495540 8.714338 1.975208 8.509636 10.078202 9.701460 11.114704 10.911282 6.539344 3.603421 3.468801 4.556072 8.423670 5.669874 6.440362 4.726591 8.470861 7.548141 10.399056 9.803242 12.155895 7.437380 5.714659 6.378042 0.000000 0.3032044 0.1282974 0.1013677 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= 269 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13937 LenP2D= 43746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.00D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1187.16993691784 -1187.17517108026 -0.005234162424 -1184.59425401656 2.580917063699 -1187.40837280852 -2.814118791956 -1187.51145163870 -0.103078830182 -1187.59468312926 -0.083231490560 -1187.61286125099 -0.018178121727 -1187.61470445612 -0.001843205134 -1187.61477475828 -0.000070302156 -1187.61482401857 -0.000049260295 -1187.61483886272 -0.000014844152 -1187.61486205079 -0.000023188062 -1187.61486808473 -0.000006033942 -1187.61481779795 0.000050286774 -1187.61482383524 -0.000006037282 -1187.61482186176 0.000001973473 -1187.61482416017 -0.000002298412 -1187.61482424030 -0.000000080129 -1187.61482424225 -0.000000001946 -1187.61482424225 0.000000000004 -1187.61482424234 -0.000000000097 -1187.61482424239 -0.000000000044 -1187.61482424 22 1.183978936736e+03 -7.016047469491e+03 2.525002194447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. 1.78072156e+00 -1.89593267e+00 -4.71106768e-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 41 9 8 8 8 8 7 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 1 1 -0.036318563 -0.002811638 -0.032211471 0.008782794 0.032929324 -0.009657405 0.002230754 0.010686137 0.044887725 0.021558782 -0.017602174 0.010632775 -0.024003714 0.008416352 -0.029911343 0.033608563 -0.019382279 -0.003363355 0.017418010 0.003023922 -0.007479501 -0.012076818 0.022593029 -0.000567842 -0.020451741 -0.005198941 0.005650128 0.004476320 -0.004467916 -0.002322132 -0.006055765 0.012627091 0.009478641 -0.005673789 -0.016347394 0.005586073 0.000338615 0.003644250 -0.001318535 -0.004184203 -0.003526582 0.001129320 -0.034261720 0.003887070 -0.009127715 0.005914890 -0.025641354 0.003769492 -0.020009326 0.017098354 0.002907581 0.045600526 -0.000354533 0.021840885 0.003784463 0.004439271 0.013907372 -0.005748962 -0.007111703 -0.031687320 -0.033625779 0.005021833 -0.000127984 0.001571025 -0.005020918 -0.018721291 -0.015816474 0.003972447 0.007041171 0.033285514 0.001848650 0.026502197 0.018400341 0.004930282 -0.007043637 0.003016734 -0.006431199 0.003338886 0.007688486 -0.001865700 0.001722881 0.007411777 -0.000785851 -0.002840238 -0.004369277 0.003492856 0.001151380 0.002222172 -0.005302825 0.007081637 -0.003776593 0.002004560 0.001299762 0.000698615 -0.007165369 -0.004188870 0.003055030 0.004394331 -0.001899255 0.007731269 -0.000106155 0.003647654 0.005490102 0.000733682 0.005698946 -0.000832677 -0.001453120 -0.006553473 -0.006722574 0.000999610 -0.000002881 0.001188074 0.006181366 -0.001608025 -0.001855960 -0.009308429 -0.002107368 0.000848880 -0.007665273 0.005849451 -0.000537797 -0.005375066 -0.010384315 0.045600526 0.013840385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.65585346512 -1187.65587146768 -0.000018002563 -1187.65587038742 0.000001080263 -1187.65587168959 -0.000001302172 -1187.65587172135 -0.000000031759 -1187.65587173374 -0.000000012393 -1187.65587173519 -0.000000001451 -1187.65587173529 -0.000000000100 -1187.65587173526 0.000000000033 -1187.65587174 9 1.182072076518e+03 -6.933305133482e+03 2.484829825329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. (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 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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 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 40 H 1S 2S 41 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 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|40 H 1S|2S|41 H 1S|2S 1.13099 0.86132 1.02602 0.91680 1.27002 1.33093 1.31492 0.43068 0.47379 0.44700 1.13233 0.85935 0.94576 0.90244 0.97414 1.18202 1.27211 0.15462 0.38980 0.44966 1.13253 0.85917 0.97158 0.88350 1.29712 1.02698 1.03972 0.41644 0.34687 0.28005 1.13237 0.85938 0.95449 0.88671 1.10594 1.15889 1.18008 0.33822 0.39272 0.40358 1.13256 0.85911 0.98176 0.84977 1.16119 1.11719 1.09041 0.34450 0.38166 0.28099 1.15914 0.83103 0.81975 0.72868 0.97660 1.00034 1.12218 0.08487 0.14737 0.35306 1.17430 0.81378 0.75585 0.35107 0.95317 0.80992 0.83547 -0.10918 0.00739 0.14458 1.17427 0.81377 0.74374 0.47580 0.88449 0.91003 0.83740 -0.09872 -0.05148 0.17842 1.17443 0.81389 0.76289 0.35099 0.80150 0.92666 0.81104 -0.00419 -0.02325 0.14891 1.17422 0.81382 0.73490 0.49365 0.89896 0.87968 0.86775 -0.09158 -0.02856 0.17020 1.17421 0.81422 0.73197 0.69181 0.87712 0.88966 0.91550 0.12544 0.14440 0.14741 1.17420 0.81405 0.73335 0.56606 0.92213 0.89283 0.85490 0.16103 0.13780 0.27609 1.17436 0.81396 0.75001 0.55993 0.94226 0.89009 0.78538 0.14657 0.05057 0.21109 1.17413 0.81430 0.72048 0.72571 0.96684 0.87432 0.91275 0.28038 0.16184 0.17543 1.17456 0.81364 0.78039 0.42452 0.91911 0.75657 0.80873 0.09093 0.16391 0.09619 1.17446 0.81397 0.77286 0.34176 0.84674 0.86935 0.80942 -0.10892 -0.01027 0.16370 1.17433 0.81410 0.74678 0.55570 0.88900 0.92148 0.82017 0.04218 0.18568 0.23977 1.17436 0.81386 0.75149 0.46141 0.88699 0.81442 0.90504 -0.05884 0.16279 -0.21669 1.17470 0.81402 0.81425 0.21927 0.77701 0.78182 0.86008 0.08226 0.15367 0.12203 1.17440 0.81395 0.75436 0.56599 0.90932 0.78207 0.91341 0.18090 0.20939 0.03078 1.17441 0.81400 0.75510 0.56255 0.87060 0.77502 0.95583 0.07228 0.16976 0.19435 1.17434 0.81413 0.74892 0.54811 0.87550 0.81209 0.94681 0.07506 0.20789 0.18099 1.17434 0.81412 0.74874 0.55797 0.91797 0.82137 0.89439 0.18635 0.22832 0.03254 1.17457 0.81395 0.78384 0.33741 0.80772 0.79618 0.86984 0.00966 0.14761 -0.06070 1.17435 0.81432 0.74815 0.68710 0.72479 0.94651 0.96466 0.07990 0.20284 0.19358 0.50542 0.20794 0.50628 0.21550 0.51479 0.23754 0.51480 0.22812 0.50566 0.26209 0.50080 0.19278 0.50700 0.25567 0.51125 0.23657 0.51330 0.20509 0.51015 0.21335 0.50927 0.23023 0.50935 0.23279 0.51280 0.23860 0.51175 0.26921 0.51189 0.27056 0.47039 0.14185 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 41 F O O O O N 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 H H -0.202470 -0.262236 -0.253980 -0.412391 -0.199138 -0.223015 0.263638 0.132288 0.237135 0.086947 -0.511745 -0.532430 -0.324219 -0.806181 -0.028538 0.326937 -0.389187 0.305171 0.200885 -0.334561 -0.343907 -0.383826 -0.376115 0.319926 -0.536201 0.286635 0.278214 0.247669 0.257086 0.232252 0.306423 0.237324 0.252176 0.281617 0.276501 0.260496 0.257864 0.248602 0.219038 0.217551 0.387761 0.00000 2.74437857e+00 -9.28827360e-01 1.18374227e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9755 -2.3608 0.0301 7.3643 -126.4346 -138.3488 -148.2720 -12.3849 -3.8936 0.6614 11.2506 -0.6637 -10.5869 -12.3849 -3.8936 0.6614 173.0334 -43.7115 -6.2666 53.4087 -21.8446 6.7721 22.7704 3.2874 14.8311 -23.7200 -7917.6418 -3194.9197 -1364.9753 757.0004 -559.8001 436.7891 552.8010 68.0144 528.6266 -1809.7642 -1655.8668 -800.5496 388.5312 -103.0925 202.0694 0 -1187.6558717 9.998E-9 2.909E-5 8.3645214,-0.4934526,-7.8710687,-9.2078994,-2.8948306,0.4917362 C01 [X(C19H16F1N1O4)] 2.7443786 -0.9288274 0.0118374 @ 0.000028104 -0.000018948 0.000029181 0.000007299 -0.000020631 0.000007414 -0.000008413 0.000007066 0.000008620 0.000012238 0.000018721 -0.000005038 -0.000019313 0.000011309 -0.000019786 0.000001827 -0.000024204 0.000118459 0.000024233 0.000056890 -0.000059429 -0.000022234 -0.000050310 -0.000015653 0.000047067 -0.000030496 -0.000084404 0.000027830 0.000089361 0.000053633 -0.000023834 0.000035291 -0.000052433 -0.000021208 -0.000044081 0.000035282 -0.000008585 -0.000014266 0.000007852 -0.000001526 -0.000007854 0.000013928 -0.000046266 -0.000040230 -0.000077447 0.000009235 0.000022624 -0.000015586 -0.000012015 0.000007723 0.000005096 0.000076610 -0.000008242 0.000073780 0.000005203 -0.000045327 0.000042118 -0.000026657 0.000012331 -0.000040147 -0.000053216 0.000041228 -0.000025624 0.000005197 0.000004416 0.000014047 0.000014864 -0.000018795 0.000029817 -0.000018586 0.000019767 -0.000041373 -0.000009471 0.000049686 -0.000009432 -0.000006427 -0.000011488 0.000016203 -0.000012598 -0.000011277 -0.000010398 0.000001107 0.000015723 -0.000009890 -0.000010191 -0.000008584 -0.000003289 -0.000011478 0.000007072 0.000002626 0.000000356 -0.000004077 -0.000010671 0.000017079 -0.000000792 -0.000001799 0.000005435 0.000000019 0.000002295 0.000020168 0.000006583 0.000013728 0.000004314 -0.000006752 0.000008053 0.000000191 -0.000005523 0.000001644 0.000001732 0.000002178 -0.000001236 -0.000003532 -0.000007491 0.000004669 0.000005531 -0.000010853 0.000004043 0.000004202 -0.000013527 0.000003252 -0.000004273 -0.000004238 -0.000012108 325.20600319999977 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41FOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033177 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.20600319999977 0 1 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41FOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20579.inp" -scrdir="/scratch/" chk=000033177-Freq.chk nprocshared=8 mem=31GB #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 000033177 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 19 16 16 16 16 14 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 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000041 0.040399 0.008053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.296741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.7473494813 282 664 282 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 41 41 41 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 0 325.20600319999977 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41FOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.321628 0.000000 6.371269 7.955153 0.000000 11.773645 6.564041 7.586492 0.000000 9.729312 6.254118 6.157959 2.330555 0.000000 8.697391 5.016970 4.301323 3.678923 2.903047 0.000000 8.101755 3.732096 4.680072 4.467765 3.612388 1.410136 0.000000 6.760052 4.241062 3.747982 5.727040 4.476823 2.291836 1.430660 0.000000 7.917479 6.022974 2.968141 4.686336 3.509896 1.403950 2.300962 2.315443 0.000000 6.628637 5.677853 2.405029 5.825704 4.411430 2.285978 2.328729 1.465705 1.411703 0.000000 10.081736 5.544068 5.474313 2.393277 2.492898 1.451409 2.531650 3.693957 2.542253 3.691532 0.000000 8.863392 2.491546 6.048122 4.546901 4.120789 2.544843 1.413105 2.507853 3.678783 3.692230 3.116214 0.000000 6.199689 3.691517 4.589615 6.841611 5.608454 3.620994 2.442748 1.421765 3.724453 2.668318 4.940797 2.880630 0.000000 8.664887 7.454128 3.044241 4.844993 3.800827 2.531000 3.724183 3.792245 1.499254 2.639512 3.034211 5.036784 5.181253 0.000000 5.711039 6.864364 1.280663 7.137360 5.567594 3.700225 3.775072 2.660592 2.540322 1.475373 5.039982 5.091772 3.414267 3.188563 0.000000 8.396481 1.405609 6.562493 5.885003 5.304421 3.762163 2.404326 2.840962 4.661896 4.272415 4.513270 1.413180 2.462543 6.119464 5.479539 0.000000 7.120107 2.383162 5.945809 6.898712 5.945317 4.175314 2.784031 2.441748 4.678485 3.875917 5.257389 2.473536 1.402736 6.177034 4.790522 1.426426 0.000000 4.207224 7.084735 2.396708 8.204017 6.418663 4.833646 4.579373 3.244565 3.849142 2.585869 6.229854 5.722767 3.441344 4.585415 1.506820 5.788796 4.813156 0.000000 10.395876 5.987785 6.300816 1.400728 1.243559 2.495232 3.357364 4.484508 3.413282 4.499867 1.534503 3.743720 5.665249 3.715455 5.790379 5.084269 5.901089 6.820191 0.000000 3.699258 6.628118 3.642832 8.112205 6.151829 5.028850 4.561817 3.298626 4.306463 3.080661 6.390493 5.515625 3.244349 5.204452 2.564949 5.432278 4.438132 1.420409 6.727997 0.000000 3.696933 8.194738 2.843325 9.545881 7.794055 6.107749 5.868290 4.498166 5.041638 3.822338 7.499395 6.986501 4.508783 5.600336 2.512374 6.947600 5.844889 1.420924 8.170154 2.451460 0.000000 2.418524 7.371127 4.802790 9.366130 7.332760 6.394562 5.819741 4.557331 5.716131 4.480315 7.743435 6.622947 4.189539 6.578632 3.854419 6.325170 5.199717 2.460692 7.995258 1.411045 2.835449 0.000000 2.420101 8.806880 4.225336 10.641619 8.769179 7.277607 6.894365 5.489205 6.292270 5.020933 8.686416 7.892380 5.228341 6.900890 3.819025 7.666552 6.440703 2.461418 9.251473 2.839017 1.408389 2.473133 0.000000 1.408897 8.407732 4.997603 10.526003 8.532935 7.362070 6.837334 5.476127 6.535576 5.246393 8.755746 7.700279 5.060023 7.282158 4.302432 7.361656 6.128328 2.798330 9.138788 2.415725 2.413133 1.405812 1.407517 0.000000 10.658414 1.462618 8.839718 6.047508 6.204102 5.337815 4.288655 5.160720 6.552029 6.499540 5.479924 2.879339 4.911640 7.865908 7.820035 2.452518 3.726361 8.213844 5.780624 7.780547 9.397944 8.607431 10.094898 9.707765 0.000000 10.576803 6.547338 5.397468 2.729225 3.079182 2.105118 3.391889 4.365473 2.710698 4.044718 1.104636 4.116149 5.691641 2.669911 5.222901 5.490892 6.146132 6.558367 2.140502 6.907712 7.733320 8.298436 9.001610 9.212448 6.476546 0.000000 10.704640 5.069440 6.245509 2.507803 3.262101 2.110139 2.728023 4.061184 3.377073 4.355511 1.103332 2.844767 5.126334 4.006768 5.763240 4.229403 5.184332 6.914970 2.158729 7.056521 8.165676 8.381491 9.337907 9.396613 4.809019 1.768012 0.000000 9.905260 2.787170 6.838434 3.880100 3.972651 2.876114 2.195647 3.498592 4.208197 4.518630 2.905154 1.093601 3.974216 5.393894 5.970657 2.194160 3.472085 6.708066 3.384340 6.503162 7.995863 7.627017 8.937179 8.740865 2.580262 3.921308 2.347366 0.000000 5.261275 4.545388 4.441249 7.826763 6.443486 4.483162 3.446352 2.192925 4.302766 3.020984 5.871810 3.973647 1.093297 5.656331 3.278788 3.448163 2.162275 2.898802 6.594767 2.731792 3.743657 3.470953 4.307787 4.159067 5.860565 6.540744 6.133149 5.067246 0.000000 9.530596 7.816099 3.541504 4.958405 4.422334 2.912220 4.170344 4.385755 2.169848 3.339918 3.121225 5.387202 5.757695 1.108228 3.888548 6.527974 6.679313 5.368668 4.047565 6.121554 6.268778 7.506507 7.628898 8.131361 8.132320 2.432953 3.931595 5.633801 6.268689 0.000000 8.102703 8.128799 2.300465 5.888607 4.631235 3.421339 4.423861 4.151803 2.129851 2.769049 4.107182 5.807321 5.436707 1.099400 2.763826 6.749650 6.593132 4.100618 4.720689 4.882853 4.938357 6.187966 6.236394 6.733994 8.678844 3.762182 5.069598 6.291724 5.708972 1.769786 0.000000 9.145236 7.762035 3.941573 4.260397 3.120508 2.833108 4.108520 4.377323 2.166748 3.368805 2.960280 5.311966 5.778274 1.106776 3.990659 6.483727 6.677730 5.249323 3.186546 5.654505 6.340206 6.986980 7.561157 7.804042 8.044467 2.590406 4.033863 5.525493 6.322977 1.794460 1.800574 0.000000 7.052121 2.540901 6.729423 7.904331 6.951983 5.268699 3.877113 3.443330 5.726778 4.821504 6.335752 3.443365 2.180096 7.220627 5.563897 2.164975 1.093843 5.356956 6.944165 4.888678 6.231681 5.391886 6.630602 6.226709 4.001140 7.230529 6.211205 4.350521 2.508177 7.727063 7.576522 7.739423 0.000000 4.583914 5.952228 3.971446 7.197717 5.201246 4.351897 3.855335 2.794870 3.837119 2.782349 5.639412 4.746296 2.903791 4.839322 2.790138 4.759330 3.964924 2.181536 5.831357 1.094100 3.443735 2.169865 3.933029 3.410010 7.003844 6.258068 6.302014 5.674028 2.751672 5.808459 4.719438 5.146569 4.540162 0.000000 4.595496 8.739714 2.534310 9.807539 8.201053 6.318652 6.225665 4.919558 5.160429 4.076538 7.662518 7.406244 5.067965 5.539236 2.677347 7.463017 6.420838 2.166133 8.465643 3.433613 1.094396 3.929261 2.181330 3.416670 9.900645 7.756969 8.320874 8.380422 4.372320 6.051602 4.791690 6.380379 6.855507 4.335093 0.000000 2.642379 7.362215 5.767676 9.553710 7.468611 6.853119 6.192104 5.057243 6.330524 5.169508 8.134298 6.835317 4.589736 7.242614 4.753696 6.447403 5.380184 3.461619 8.222172 2.193810 3.928675 1.093649 3.453932 2.171494 8.573517 8.782256 8.744537 7.796422 3.975555 8.218882 6.939753 7.532349 5.473135 2.525894 5.022464 0.000000 2.643198 9.739253 4.913957 11.665378 9.818686 8.255232 7.892232 6.478767 7.227181 5.978072 9.662324 8.888202 6.178711 7.754087 4.704567 8.626795 7.362945 3.463196 10.278541 3.932347 2.193493 3.453319 1.093673 2.172418 11.054964 9.924559 10.304878 9.940387 5.212467 8.416970 7.019598 8.453349 7.482301 5.026338 2.547662 4.339222 0.000000 11.260253 2.047704 9.838855 7.002941 7.212363 6.433792 5.352060 6.134606 7.630923 7.514194 6.565568 3.952396 5.726082 8.959848 8.791583 3.330065 4.430355 9.091517 6.816571 8.596289 10.231819 9.315625 10.844464 10.397414 1.099819 7.554711 5.863245 3.673680 6.592563 9.224827 9.759221 9.138668 4.462226 7.844961 10.763769 9.209739 11.780162 0.000000 10.717730 2.132422 8.854420 5.344444 5.480215 5.126048 4.213789 5.207846 6.387086 6.460805 5.123446 2.860413 5.142329 7.626146 7.826753 2.772877 4.096105 8.243198 5.144091 7.716370 9.513931 8.563266 10.217613 9.759164 1.108135 6.166101 4.535076 2.370072 6.134909 7.963042 8.475117 7.656460 4.504780 6.832822 10.063619 8.461772 11.226492 1.804459 0.000000 11.173788 2.133113 8.750348 5.771686 6.247408 5.126231 4.232210 5.235292 6.391111 6.481374 5.123343 2.872895 5.158600 7.630212 7.841198 2.782199 4.103493 8.407939 5.617793 8.151980 9.570950 9.094508 10.385469 10.139304 1.108229 6.019816 4.296007 2.379251 6.147197 7.748655 8.497077 7.855689 4.503161 7.413534 9.961101 9.177512 11.324584 1.804039 1.810965 0.000000 12.111725 7.100839 8.202689 0.995518 2.427894 4.442489 5.175362 6.378699 5.365813 6.465178 3.273906 5.218916 7.457946 5.456447 7.729578 6.487777 7.495541 8.714337 1.975208 8.509636 10.078202 9.701460 11.114704 10.911282 6.539344 3.603421 3.468801 4.556072 8.423670 5.669874 6.440362 4.726591 8.470861 7.548141 10.399056 9.803242 12.155895 7.437381 5.714659 6.378042 0.000000 C19H16FNO4 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 0 325.20600319999977 AuxInfo=1/0/N:14,25,20,21,22,23,17,13,12,11,9,18,24,16,8,7,19,10,15,1,6,4,5,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:41FOO1OO1NC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s6;s7;s8;s9;s3s10;s2s12;s13s16;s15;s4s5s11;s18;s18;s20;s21;s1s22s23;s2;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s25;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3032044 0.1282974 0.1013677 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= 16653 NPrTT= 86478 LenC2= 13937 LenP2D= 43746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.00D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1187.22637936544 -1187.22014403409 0.006235331347 -1184.84762021373 2.372523820355 -1187.42594935470 -2.578329140965 -1187.57805592416 -0.152106569456 -1187.63751187797 -0.059455953810 -1187.65316970714 -0.015657829178 -1187.65553364325 -0.002363936111 -1187.65561230659 -0.000078663340 -1187.65575065743 -0.000138350841 -1187.65580463159 -0.000053974153 -1187.65588243374 -0.000077802152 -1187.65589248605 -0.000010052313 -1187.65586514830 0.000027337753 -1187.65586513231 0.000000015991 -1187.65586566556 -0.000000533253 -1187.65586575821 -0.000000092646 -1187.65586583137 -0.000000073168 -1187.65586583498 -0.000000003600 -1187.65586583508 -0.000000000108 -1187.65586583522 -0.000000000139 -1187.65586583517 0.000000000047 -1187.65586584 22 1.182072199937e+03 -6.933305317805e+03 2.484829902552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738724. IVT= 261616 IEndB= 261616 NGot= 4160749568 MDV= 3364343297 LenX= 3364343297 LenY= 3364263332 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489388. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 7.07D+02 1.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.14D+02 2.80D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 9.27D-01 7.15D-02. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 6.73D-04 2.52D-03. 98 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.97D-07 3.23D-05. 20 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.99D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 4.31D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 613 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.701 -2.612 246.924 -4.196 23.083 148.122 576.050 13.091 501.419 -7.219 82.798 286.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3569.200S Tue May 2 22:25:41 2017 -24.27565 -18.83971 -18.79758 -18.79634 -18.73953 -14.06891 -10.06748 -9.99629 -9.98609 -9.98247 -9.96934 -9.95963 -9.95637 -9.95091 -9.92294 -9.92187 -9.92142 -9.92132 -9.91962 -9.91687 -9.91441 -9.91009 -9.90977 -9.90324 -9.90308 -1.10391 -1.04643 -0.97189 -0.96887 -0.93339 -0.92569 -0.79472 -0.78599 -0.75772 -0.71281 -0.70321 -0.69429 -0.69016 -0.67181 -0.66008 -0.61968 -0.60754 -0.57954 -0.57009 -0.56082 -0.54749 -0.52169 -0.50614 -0.49061 -0.48829 -0.47418 -0.45844 -0.45715 -0.44856 -0.43923 -0.43445 -0.42101 -0.41787 -0.41777 -0.40535 -0.40184 -0.39571 -0.39334 -0.39141 -0.38144 -0.37828 -0.37144 -0.36794 -0.36449 -0.35937 -0.35803 -0.34986 -0.34506 -0.33364 -0.32301 -0.32207 -0.31685 -0.30642 -0.30528 -0.30343 -0.28819 -0.27135 -0.26175 -0.24296 -0.24148 -0.22703 -0.20563 -0.19486 -0.17998 -0.09041 -0.08060 -0.05453 -0.04786 -0.02164 -0.01923 0.01132 0.03784 0.04163 0.04917 0.05675 0.07777 0.08464 0.09253 0.09716 0.10394 0.11242 0.11407 0.11453 0.12242 0.12908 0.13195 0.14011 0.14317 0.14788 0.14946 0.15448 0.16106 0.16374 0.16619 0.17140 0.17933 0.18437 0.18884 0.19610 0.20069 0.21021 0.21566 0.22281 0.22594 0.23472 0.23730 0.24568 0.25986 0.26168 0.27281 0.27795 0.28101 0.28718 0.28950 0.29047 0.30010 0.30395 0.30734 0.31215 0.31388 0.31702 0.31929 0.32809 0.33269 0.33868 0.34870 0.35077 0.35649 0.36161 0.36319 0.36881 0.37568 0.38192 0.38574 0.38680 0.39188 0.39698 0.40389 0.41029 0.41508 0.41826 0.42651 0.43488 0.43723 0.44776 0.45167 0.46414 0.46621 0.47316 0.48052 0.49096 0.49674 0.50557 0.51844 0.52259 0.53184 0.54008 0.54994 0.56475 0.57070 0.58176 0.58810 0.60493 0.61565 0.61854 0.62410 0.62867 0.63580 0.64283 0.65673 0.66744 0.69275 0.71141 0.73141 0.73652 0.74622 0.76076 0.77748 0.78498 0.80514 0.81973 0.82185 0.82675 0.83984 0.84920 0.85560 0.86868 0.88879 0.89413 0.89862 0.90084 0.91433 0.92110 0.94071 0.95572 0.96102 0.97642 0.98902 0.99471 1.01152 1.02371 1.03563 1.04586 1.04744 1.06807 1.08070 1.08511 1.08579 1.09809 1.12890 1.13855 1.15036 1.15918 1.16591 1.19122 1.20338 1.21238 1.22938 1.23437 1.26060 1.27415 1.34559 1.35130 1.36882 1.45958 1.46457 1.53819 1.55881 1.66690 1.69512 1.80736 1.93095 22.26040 22.34217 22.38837 22.48646 22.50701 22.52275 22.55427 22.55799 22.57899 22.59963 22.60349 22.63789 22.65458 22.68017 22.69970 22.73101 22.76351 22.77310 22.80899 31.52593 41.42006 41.50037 41.55993 41.56602 52.98898 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 41 F O O O O N 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 H H -0.202463 -0.262263 -0.253939 -0.412390 -0.199194 -0.223007 0.263679 0.132022 0.237336 0.086823 -0.511847 -0.532392 -0.324094 -0.806218 -0.028555 0.327116 -0.389209 0.304998 0.201010 -0.334441 -0.343870 -0.383834 -0.376076 0.319862 -0.536203 0.286639 0.278220 0.247635 0.257093 0.232231 0.306405 0.237319 0.252202 0.281609 0.276490 0.260517 0.257860 0.248605 0.219036 0.217541 0.387748 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 F O O O O N C C C C C C C C C C C C C C C C C C C -0.202463 -0.262263 -0.253939 -0.024642 -0.199194 -0.223007 0.263679 0.132022 0.237336 0.086823 0.053011 -0.284758 -0.067001 -0.030263 -0.028555 0.327116 -0.137007 0.304998 0.201010 -0.052832 -0.067380 -0.123317 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