Gaussian 09 GINC-KIMIK2132 CBGUSER 000052774 EM64L-G09RevD.01 18-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 248.19469999999984 0 1 AuxInfo=1/0/N:20,18,19,12,11,15,16,10,8,17,13,6,14,9,7,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s7;s8;s10s11;s2;s2s3;s9;s9;s3s13;s15;s16;s18s19;s4;s6;s6;s8;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12064.inp" -scrdir="/scratch/" chk=000052774.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 19 20 4 29 6 13 14 14 17 5 6 21 7 8 22 23 9 10 11 24 15 16 12 25 12 26 27 17 28 30 18 31 19 32 33 20 34 20 35 36 1.4338 0.9727 1.4579 1.3574 1.3581 1.3145 1.3724 1.4954 1.5421 1.0928 1.3961 1.395 1.0966 1.0968 1.447 1.3961 1.3948 1.0864 1.395 1.395 1.395 1.0877 1.3948 1.0861 1.0861 1.3751 1.0812 1.0815 1.3948 1.0875 1.395 1.0874 1.0802 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 6 13 14 1 1 1 5 5 6 4 4 7 2 2 2 4 4 22 5 5 9 5 5 11 7 7 15 7 7 12 8 8 12 10 10 11 2 2 17 2 2 3 9 9 18 9 9 19 3 3 13 15 15 20 16 16 20 18 18 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 13 14 14 17 5 6 21 6 21 21 7 8 8 4 22 23 22 23 23 9 10 10 11 24 24 15 16 16 12 25 25 12 26 26 11 27 27 17 28 28 3 30 30 18 31 31 19 32 32 13 33 33 20 34 34 20 35 35 19 36 36 107.9776 125.7776 125.7202 108.5022 104.7588 109.2161 108.0858 105.0756 113.8885 112.8544 107.256 121.4137 118.504 120.0823 113.4042 105.7375 107.2041 111.6636 110.8564 107.6371 121.1607 119.8278 119.0116 120.0019 121.3524 118.6415 119.9895 120.0088 120.0017 120.0882 120.976 118.9358 120.0046 120.0172 119.9779 119.9952 120.0079 119.9969 104.3016 123.2063 132.4918 111.2721 123.1551 125.5728 120.0006 120.9364 119.063 119.9899 120.9349 119.0751 111.1653 121.296 127.5387 120.0021 120.0079 119.9899 120.0048 120.0005 119.9947 120.0009 120.0037 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 13 13 13 14 14 14 6 6 14 14 6 6 13 13 17 17 14 14 1 1 6 6 21 21 1 1 1 5 5 5 21 21 21 4 4 8 8 4 4 7 7 5 5 10 10 5 5 9 9 5 5 24 24 7 7 16 16 7 7 15 15 7 7 25 25 8 8 26 26 2 2 28 28 9 9 31 31 9 9 32 32 15 15 34 34 16 16 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 6 6 6 6 6 6 13 13 13 13 14 14 14 14 14 14 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 21 4 22 23 4 22 23 17 28 17 28 3 30 3 30 2 30 13 33 7 8 7 8 7 8 2 22 23 2 22 23 2 22 23 9 10 9 10 11 24 11 24 15 16 15 16 12 25 12 25 12 26 12 26 18 31 18 31 19 32 19 32 11 27 11 27 10 27 10 27 3 33 3 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -47.5795 -171.9798 73.7431 -89.9937 147.3306 32.6989 89.9969 -32.6789 -147.3105 179.9803 0.124 -0.0116 -179.8679 179.9969 0.0137 -0.0111 -179.9944 0.0287 -179.9885 -0.0366 179.9399 115.7429 -64.2208 -123.3309 56.7054 -0.7325 179.3039 -61.0595 58.2766 178.2903 177.3853 -63.2786 56.7352 51.7675 171.1036 -68.8826 0.0063 -179.9769 179.9693 -0.0138 179.989 0.7479 0.0248 -179.2163 -89.988 89.9896 89.9953 -90.0271 -0.0011 179.9925 -179.9846 0.009 -0.021 -179.8313 179.2405 -0.5697 179.9869 0.0653 0.0093 -179.9123 -179.9852 -0.0757 -0.0076 179.9019 0.0049 179.9583 -179.9889 -0.0354 0.0062 -179.9472 179.8165 -0.1369 0.03 -179.9447 179.8669 -0.1078 -0.0111 -179.9634 179.912 -0.0402 0.0076 179.9527 -179.9036 0.0415 0.0111 -179.9688 179.9634 -0.0165 -0.0093 179.9706 -179.9544 0.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10463 LenP2D= 34040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00281 0.00325 0.00481 0.01025 0.01587 0.01788 0.02009 0.02073 0.02138 0.02148 0.02153 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02160 0.02163 0.02188 0.02270 0.02275 0.02304 0.02334 0.02468 0.02539 0.03934 0.04519 0.05270 0.05378 0.05533 0.06350 0.07994 0.09599 0.12885 0.15249 0.15883 0.15975 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16014 0.16022 0.16074 0.16366 0.17148 0.20547 0.21944 0.22000 0.22005 0.22009 0.22688 0.23300 0.23610 0.24319 0.24742 0.25055 0.25484 0.27385 0.28157 0.28903 0.33619 0.34108 0.34282 0.34979 0.35093 0.35121 0.35185 0.35264 0.35268 0.35272 0.35276 0.35288 0.35418 0.35818 0.35959 0.36151 0.36535 0.38960 0.40125 0.42180 0.42250 0.42554 0.43356 0.44762 0.45172 0.46426 0.46478 0.46497 0.46566 0.46588 0.46992 0.47796 0.49255 0.51197 0.52909 0.53567 0.62433 RFO step: Lambda=-9.18441251D-08. 1 2 3 0.00130896 0.00000131 0.00000000 0.00000071 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.78309 1.87072 2.77324 2.65460 2.63495 2.54859 2.65902 2.89771 2.92547 2.09085 2.70218 2.67684 2.08822 2.08306 2.83733 2.68298 2.66799 2.06909 2.68599 2.68575 2.66771 2.07105 2.66925 2.07041 2.07025 2.63895 2.05558 2.05285 2.66871 2.07220 2.67102 2.07199 2.05524 2.67341 2.07030 2.67186 2.07070 2.07018 1.91053 2.20053 2.21533 1.86573 1.83565 1.95891 1.83100 1.91908 1.93419 1.93320 1.88357 2.12229 2.07421 2.08407 1.97111 1.91383 1.89732 1.88292 1.90723 1.88987 2.14224 2.07287 2.06781 2.11456 2.06281 2.10580 2.12394 2.09240 2.06644 2.11866 2.07103 2.09331 2.08838 2.09524 2.09954 2.08774 2.09404 2.10140 1.84565 2.12812 2.30940 1.94955 2.13336 2.20002 2.10866 2.08560 2.08840 2.10932 2.08051 2.09331 1.92815 2.11360 2.24141 2.09865 2.08922 2.09530 2.09737 2.09031 2.09550 2.08580 2.09840 2.09896 -1.26778 2.91379 0.89249 -1.68562 2.49716 0.43410 1.38720 -0.71321 -2.77627 3.09225 -0.05410 0.00810 -3.13825 -3.09281 0.02614 -0.00929 3.10965 0.00634 -3.11156 -0.00098 -3.13667 2.83447 -0.38524 -1.40797 1.65551 0.68210 -2.53760 -1.24124 0.87676 2.92784 2.92402 -1.24116 0.80992 0.80449 2.92249 -1.30962 -0.05785 3.05834 -3.12090 -0.00471 -3.07285 0.06138 -0.00763 3.12661 -1.11122 2.06163 2.05571 -1.05463 0.01228 3.13305 3.12957 -0.03285 0.01258 -3.13611 -3.12147 0.01302 -3.12368 -0.01692 -0.01289 3.09387 3.12666 -0.02527 0.01530 -3.13664 -0.00746 3.13037 -3.12796 0.00987 -0.00501 3.14035 -3.13949 0.00588 -0.00453 3.13061 -3.14066 -0.00552 0.00038 3.13561 -3.10632 0.02890 -0.00521 3.13670 -3.13638 0.00553 0.00997 -3.13925 -3.12523 0.00873 -0.00758 -3.14154 3.13370 -0.00026 0.00000 0.00002 0.00003 0.00002 0.00002 0.00009 -0.00002 0.00005 0.00000 0.00000 0.00005 -0.00003 0.00000 -0.00001 0.00005 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00010 -0.00005 -0.00005 0.00002 0.00002 -0.00003 -0.00006 0.00008 -0.00004 -0.00010 0.00014 0.00011 0.00009 -0.00020 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00018 -0.00012 -0.00043 -0.00284 -0.00265 -0.00279 -0.00209 -0.00190 -0.00204 0.00097 0.00107 0.00034 0.00045 -0.00106 -0.00103 -0.00042 -0.00040 0.00032 0.00029 -0.00009 -0.00005 0.00072 0.00092 0.00070 0.00090 0.00078 0.00098 -0.00022 -0.00031 -0.00013 -0.00019 -0.00028 -0.00011 0.00001 -0.00008 0.00009 0.00006 0.00006 -0.00015 -0.00015 -0.00011 -0.00029 0.00009 -0.00009 0.00090 0.00092 0.00090 0.00092 0.00012 0.00008 0.00012 0.00008 0.00002 0.00006 0.00019 0.00024 0.00000 -0.00015 -0.00002 -0.00017 -0.00001 -0.00007 0.00001 -0.00005 -0.00001 0.00008 0.00003 0.00012 -0.00005 -0.00015 -0.00010 -0.00019 -0.00016 -0.00020 -0.00028 -0.00032 0.00002 0.00006 0.00017 0.00021 0.00001 0.00008 0.00007 0.00014 0.00000 0.00005 -0.00004 0.00001 -0.00001 -0.00006 -0.00008 -0.00013 2.78300 1.87076 2.77341 2.65460 2.63500 2.54878 2.65891 2.89794 2.92542 2.09084 2.70236 2.67672 2.08821 2.08303 2.83747 2.68285 2.66809 2.06912 2.68601 2.68578 2.66779 2.07107 2.66918 2.07041 2.07026 2.63897 2.05558 2.05284 2.66868 2.07222 2.67101 2.07200 2.05526 2.67343 2.07031 2.67186 2.07072 2.07019 1.91056 2.20056 2.21530 1.86576 1.83560 1.95890 1.83101 1.91918 1.93413 1.93295 1.88379 2.12227 2.07440 2.08392 1.97107 1.91386 1.89721 1.88277 1.90736 1.89002 2.14217 2.07292 2.06783 2.11468 2.06288 2.10560 2.12392 2.09237 2.06648 2.11871 2.07095 2.09333 2.08837 2.09514 2.09966 2.08767 2.09397 2.10154 1.84560 2.12822 2.30934 1.94951 2.13338 2.20005 2.10864 2.08554 2.08848 2.10928 2.08041 2.09345 1.92826 2.11369 2.24122 2.09865 2.08921 2.09531 2.09738 2.09029 2.09551 2.08582 2.09838 2.09896 -1.26796 2.91367 0.89206 -1.68845 2.49451 0.43131 1.38511 -0.71511 -2.77830 3.09321 -0.05303 0.00844 -3.13780 -3.09387 0.02511 -0.00972 3.10925 0.00666 -3.11127 -0.00107 -3.13672 2.83519 -0.38431 -1.40727 1.65642 0.68288 -2.53663 -1.24146 0.87645 2.92771 2.92383 -1.24144 0.80981 0.80449 2.92240 -1.30952 -0.05778 3.05841 -3.12105 -0.00486 -3.07297 0.06110 -0.00754 3.12652 -1.11031 2.06255 2.05661 -1.05371 0.01240 3.13312 3.12968 -0.03278 0.01260 -3.13605 -3.12128 0.01326 -3.12368 -0.01707 -0.01290 3.09370 3.12665 -0.02534 0.01530 -3.13669 -0.00747 3.13045 -3.12793 0.00999 -0.00507 3.14021 -3.13959 0.00569 -0.00469 3.13041 -3.14094 -0.00584 0.00040 3.13566 -3.10615 0.02911 -0.00520 3.13678 -3.13632 0.00566 0.00997 -3.13920 -3.12527 0.00874 -0.00759 3.14159 3.13362 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.008890 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.219676e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 19 20 4 29 6 13 14 14 17 5 6 21 7 8 22 23 9 10 11 24 15 16 12 25 12 26 27 17 28 30 18 31 19 32 33 20 34 20 35 36 1.4727 0.9899 1.4675 1.4048 1.3944 1.3487 1.4071 1.5334 1.5481 1.1064 1.4299 1.4165 1.105 1.1023 1.5014 1.4198 1.4118 1.0949 1.4214 1.4212 1.4117 1.096 1.4125 1.0956 1.0955 1.3965 1.0878 1.0863 1.4122 1.0966 1.4134 1.0965 1.0876 1.4147 1.0956 1.4139 1.0958 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 6 6 13 14 1 1 1 5 5 6 4 4 7 2 2 2 4 4 22 5 5 9 5 5 11 7 7 15 7 7 12 8 8 12 10 10 11 2 2 17 2 2 3 9 9 18 9 9 19 3 3 13 15 15 20 16 16 20 18 18 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 13 14 14 17 5 6 21 6 21 21 7 8 8 4 22 23 22 23 23 9 10 10 11 24 24 15 16 16 12 25 25 12 26 26 11 27 27 17 28 28 3 30 30 18 31 31 19 32 32 13 33 33 20 34 34 20 35 35 19 36 36 109.4652 126.0809 126.9292 106.8984 105.1747 112.2375 104.9083 109.9551 110.8208 110.7642 107.9208 121.5983 118.8438 119.4082 112.9362 109.6544 108.7085 107.8832 109.2765 108.2813 122.7415 118.7664 118.4766 121.1553 118.1901 120.6532 121.6928 119.8855 118.3983 121.3901 118.6615 119.9377 119.6556 120.0485 120.2946 119.6185 119.9798 120.4013 105.7482 121.9323 132.3188 111.7012 122.2325 126.0521 120.8174 119.496 119.6567 120.8552 119.2044 119.9377 110.4749 121.1005 128.4236 120.2436 119.7038 120.0516 120.1707 119.7662 120.0631 119.5076 120.2292 120.2617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 13 13 13 14 14 14 6 6 14 14 6 6 13 13 17 17 14 14 1 1 6 6 21 21 1 1 1 5 5 5 21 21 21 4 4 8 8 4 4 7 7 5 5 10 10 5 5 9 9 5 5 24 24 7 7 16 16 7 7 15 15 7 7 25 25 8 8 26 26 2 2 28 28 9 9 31 31 9 9 32 32 15 15 34 34 16 16 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 6 6 6 6 6 6 13 13 13 13 14 14 14 14 14 14 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 21 4 22 23 4 22 23 17 28 17 28 3 30 3 30 2 30 13 33 7 8 7 8 7 8 2 22 23 2 22 23 2 22 23 9 10 9 10 11 24 11 24 15 16 15 16 12 25 12 25 12 26 12 26 18 31 18 31 19 32 19 32 11 27 11 27 10 27 10 27 3 33 3 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -72.6385 166.9481 51.1358 -96.5787 143.0766 24.8722 79.4808 -40.8639 -159.0683 177.1726 -3.0998 0.4639 -179.8085 -177.2049 1.4975 -0.5325 178.1699 0.3633 -178.2791 -0.056 -179.7179 162.403 -22.0724 -80.6707 94.8539 39.0815 -145.3938 -71.1179 50.2346 167.7529 167.5341 -71.1134 46.4049 46.0937 167.4462 -75.0355 -3.3143 175.2302 -178.8143 -0.2697 -176.0615 3.5171 -0.437 179.1416 -63.668 118.1225 117.7835 -60.4261 0.7037 179.5103 179.311 -1.8824 0.7209 -179.6858 -178.8473 0.746 -178.9736 -0.9695 -0.7383 177.2659 179.1447 -1.4481 0.8765 -179.7163 -0.4274 179.3572 -179.219 0.5656 -0.2873 179.929 -179.8795 0.3367 -0.2595 179.371 -179.9468 -0.3164 0.0218 179.6571 -177.9792 1.6561 -0.2985 179.7196 -179.7014 0.3166 0.5715 -179.8659 -179.0626 0.5001 -0.4342 180.0033 179.5477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,12,11,15,16,10,8,17,13,6,14,9,7,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s7;s8;s10s11;s2;s2s3;s9;s9;s3s13;s15;s16;s18s19;s4;s6;s6;s8;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910107 0.000000 4.274630 2.206255 0.000000 1.433817 2.507879 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.92786 0.23862 0.08445 0.17858 1.17435 0.81395 0.75194 0.53585 0.77351 0.92913 0.93160 0.24370 0.06615 0.19203 1.17431 0.81425 0.76224 0.46845 0.89982 0.90062 0.83460 0.15119 0.15613 0.18569 1.17438 0.81410 0.75673 0.51001 0.75765 0.92866 0.93744 0.23211 0.00701 0.10463 1.17438 0.81410 0.75660 0.50929 0.75831 0.93074 0.93479 0.23336 0.02447 0.08742 1.17438 0.81413 0.75548 0.52524 0.76322 0.94870 0.91360 0.22974 0.14251 -0.02238 0.52220 0.22099 0.51584 0.24812 0.51499 0.23845 0.51931 0.22115 0.51863 0.21892 0.52018 0.24323 0.52001 0.24092 0.51410 0.22584 0.49520 0.15176 0.51541 0.22069 0.51957 0.23162 0.51933 0.23030 0.51924 0.23069 0.52013 0.24304 0.52029 0.24325 0.51986 0.24270 -6.4954 -0.3839 -1.6783 6.7197 -146.9184 -100.9047 -112.3442 -0.3366 -9.1612 -0.7438 -26.8626 19.1511 7.7116 -0.3366 -9.1612 -0.7438 -206.9792 1.9330 11.6163 -9.1975 -17.8403 -30.9917 -17.9020 16.8896 -4.8172 -12.5598 -5901.5159 -2385.9962 -528.4546 128.0927 -122.6395 -9.8478 12.3795 -21.6278 -8.8292 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2.808765 2.510558 0.000000 4.224609 6.033516 8.087321 3.851605 2.463567 4.615152 2.849351 1.411841 4.349700 2.441115 0.000000 5.109027 6.508678 8.685199 4.374342 2.843663 5.083031 2.469117 2.441703 3.823237 1.411692 1.412508 0.000000 4.164083 1.404752 2.303198 3.477297 4.723503 2.560307 5.107267 5.840811 4.545532 6.448770 7.046228 7.307437 0.000000 3.171055 1.394355 1.348654 3.339873 4.776086 2.560625 5.712308 5.463961 5.702065 7.013603 6.819634 7.498274 2.248612 0.000000 4.582168 4.609385 6.337900 3.332013 3.278514 4.064860 2.552841 4.609270 1.421367 3.603284 5.259384 4.849261 4.531289 5.755773 0.000000 5.522155 4.825779 6.865295 4.052563 3.641483 4.039397 2.529978 4.832541 1.421238 3.144857 5.182460 4.481371 4.702353 6.203498 2.441662 0.000000 4.826970 2.233453 1.407091 4.492045 5.884685 3.661917 6.400802 6.915422 5.857053 7.769252 8.199594 8.575016 1.396473 2.189122 5.667171 6.060390 0.000000 5.691097 5.145604 6.597958 4.455953 4.614441 4.919045 3.848092 5.981395 2.464008 4.807605 6.631792 6.133615 4.669759 6.282955 1.412222 2.821084 5.683272 0.000000 6.472218 5.338843 7.104336 5.017814 4.879920 4.897112 3.834400 6.156101 2.465419 4.476193 6.572340 5.848844 4.833888 6.694107 2.822456 1.413443 6.073369 2.443538 0.000000 6.547573 5.486015 6.974518 5.189020 5.280250 5.285920 4.354159 6.646603 2.852951 5.169018 7.200224 6.562466 4.816239 6.730423 2.451194 2.450644 5.885375 1.414709 1.413889 0.000000 2.122593 2.648645 4.362202 1.106429 2.185970 2.162147 2.784329 3.395579 2.750438 4.172941 4.605736 4.917017 3.215230 3.516229 2.580762 3.840175 4.193541 3.580002 4.572341 4.468062 0.000000 2.520501 2.113214 4.045789 2.160636 2.846278 1.105040 3.823550 3.258998 4.344495 4.838836 4.424126 5.098580 3.372115 2.781568 5.030372 4.801913 4.298273 5.968106 5.775929 6.298220 3.055976 0.000000 3.354178 2.099166 4.344789 2.176783 2.667813 1.102308 2.975802 3.677486 2.966822 4.116094 4.659511 4.839405 2.691141 3.402340 3.745870 3.149198 3.999675 4.498194 4.013684 4.613792 2.588193 1.788962 0.000000 2.399742 4.695483 6.442855 2.701016 2.161186 3.489563 3.440197 1.094914 4.730306 3.903467 2.183667 3.439365 5.933235 5.133680 5.351789 5.721069 6.848016 6.696494 6.995896 7.420592 3.660479 3.122368 4.035332 0.000000 5.916959 6.586368 8.791347 4.752541 3.441279 5.332276 2.170136 3.904669 2.685562 1.095953 3.435143 2.176746 6.982284 7.809614 3.738395 2.984314 8.336140 4.730095 4.162072 4.912106 4.892581 5.718510 4.749946 4.999361 0.000000 4.835021 6.832300 8.798290 4.717259 3.452816 5.434651 3.944949 2.177788 5.445270 3.437129 1.095614 2.181026 7.936286 7.489807 6.332778 6.249684 9.032623 7.714406 7.647713 8.295380 5.538421 5.075766 5.563727 2.518720 4.344885 0.000000 6.171940 7.570953 9.762287 5.469710 3.939163 6.135114 3.457174 3.438233 4.687208 2.176849 2.182096 1.095530 8.347450 8.569504 5.717437 5.194103 9.634670 6.938740 6.516181 7.290137 5.995682 6.102270 5.832545 4.351849 2.506084 2.519590 0.000000 4.691247 2.184714 3.372646 3.698609 4.695720 2.857045 4.766734 5.936775 3.956477 6.051810 7.011452 7.060132 1.087767 3.284133 3.984142 3.882883 2.275692 3.942605 3.837867 3.866115 3.324378 3.780386 2.570873 6.221501 6.435451 7.975833 8.052581 0.000000 0.989942 3.778255 4.964189 2.029934 2.788098 3.267045 4.026759 3.034296 4.679236 5.080982 4.344934 5.219323 4.829058 3.915950 4.592291 5.895731 5.428379 5.730402 6.820369 6.752426 2.342650 3.488312 4.141526 2.639095 6.043276 4.916389 6.250466 5.310264 0.000000 2.852003 2.177176 2.173342 3.448197 4.798029 2.866910 5.932044 5.215451 6.178575 7.151001 6.578381 7.436783 3.285459 1.086324 6.303208 6.799933 3.248404 7.001071 7.450298 7.542940 3.852686 2.735317 3.863550 4.683944 8.045913 7.115682 8.491159 4.273052 3.597860 0.000000 4.177220 4.804206 6.399495 3.184215 3.176762 4.267090 2.769061 4.382524 2.181181 3.808040 5.097278 4.861095 4.906244 5.773494 1.096564 3.436953 5.914963 2.174698 3.918520 3.441557 2.366045 5.177177 4.214568 5.025322 4.106686 6.109713 5.753616 4.570835 3.967352 6.194468 0.000000 5.835493 5.131819 7.267244 4.402746 3.799621 4.188635 2.726378 4.777641 2.177801 3.009001 4.950485 4.191850 5.149314 6.510210 3.435287 1.096452 6.536897 3.917535 2.178733 3.443135 4.448810 4.739985 3.193520 5.685336 2.824154 5.951064 4.802067 4.379559 6.309040 7.031819 4.343381 0.000000 5.852134 3.298207 2.178004 5.483739 6.852878 4.693454 7.258686 7.941890 6.556606 8.627088 9.208567 9.513098 2.240701 3.221333 6.248256 6.653336 1.087586 6.032540 6.448885 6.131998 5.068228 5.360779 4.920882 7.909727 9.115012 10.069563 10.562662 2.805131 6.390813 4.242442 6.541519 7.183777 0.000000 6.117831 5.664532 6.823029 5.048834 5.355436 5.620959 4.725302 6.697151 3.452335 5.698585 7.406088 6.974237 5.106605 6.652102 2.174375 3.916579 5.915912 1.095557 3.438165 2.180358 4.046025 6.695931 5.345672 7.335330 5.640930 8.465300 7.781437 4.483974 6.031245 7.380632 2.497820 5.013029 6.145904 0.000000 7.367407 5.968283 7.667858 5.909457 5.757275 5.581961 4.705369 6.971792 3.454121 5.197768 7.311140 6.525810 5.364884 7.324799 3.918208 2.176322 6.562595 3.438605 1.095769 2.179917 5.543301 6.384292 4.603799 7.814602 4.781685 8.356895 7.103980 4.312672 7.789001 8.119669 5.014216 2.504649 6.849957 4.346989 0.000000 7.483427 6.200219 7.452054 6.165508 6.353271 6.179610 5.449636 7.730057 3.948440 6.236189 8.295288 7.636904 5.336016 7.382751 3.444289 3.444375 6.249989 2.182208 2.181816 1.095491 5.388622 7.208349 5.513163 8.481329 5.912783 9.390309 8.333945 4.357041 7.681410 8.269241 4.345976 4.349188 6.310903 2.514893 2.514892 0.000000 0.4212228 0.2831700 0.1876568 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10527 LenP2D= 34250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.29D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.691800138656 -840.767818804443 -0.076018665788 -840.924291641883 -0.156472837440 -840.946374860483 -0.022083218600 -840.974034754706 -0.027659894223 -840.976050185509 -0.002015430803 -840.976060498892 -0.000010313383 -840.976076177929 -0.000015679037 -840.976050382968 0.000025794961 -840.976050613698 -0.000000230730 -840.976050870400 -0.000000256702 -840.976050995699 -0.000000125299 -840.976051024342 -0.000000028643 -840.976051025158 -0.000000000816 -840.976051025199 -0.000000000041 -840.976051025223 -0.000000000025 -840.976051025 16 8.382636321732e+02 -4.855497734087e+03 1.726927556177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 4160749568 MDV= 3795296321 LenX= 3795296321 LenY= 3795242056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55547467e+00 -1.51043650e-01 -6.60278603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 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 0.026652776 -0.016050658 0.015755905 -0.037259114 -0.025877643 -0.003416923 0.033635708 0.007138396 0.013297905 0.006679760 0.011212295 -0.009921149 0.011642953 0.001226451 -0.007372804 0.003193857 -0.003029142 0.001185582 -0.006541564 -0.009841815 -0.002336393 0.000878486 -0.013798862 -0.000151067 0.000495989 0.007927206 0.000009296 -0.011738357 -0.003857613 -0.001750261 0.002186911 -0.012061348 0.000350274 -0.010824767 -0.004900984 -0.002370120 -0.004710652 0.024458429 -0.014992117 -0.002330862 -0.032375353 0.017448342 -0.002362159 0.002297338 0.011805155 0.002043173 0.003989187 -0.011858440 0.019502484 0.032463669 -0.007695894 -0.001949252 0.005625521 0.009666153 0.001531485 0.006289603 -0.009113439 -0.000134230 0.013826558 0.000717081 -0.006564316 0.010230762 -0.009243341 -0.005120631 -0.006843951 0.001502076 -0.006681536 -0.000102964 -0.002878760 0.006265574 -0.000630857 0.001815145 -0.002651740 0.005299919 -0.000141394 -0.000072220 -0.006611647 -0.000373424 -0.005700420 -0.003124994 -0.001299375 -0.001790667 0.001846258 -0.002214026 -0.009089235 0.000939203 0.012229928 -0.001777135 -0.002922242 0.002063484 -0.001201959 -0.005318548 0.003463620 0.000368979 -0.005148254 -0.003916002 0.003452989 0.004383594 -0.000913306 -0.001022423 0.003059919 0.005788620 0.000977542 0.003680313 -0.005498779 0.000014573 0.006602253 0.000358447 0.037259114 0.010304329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.999421655631 -840.999434132028 -0.000012476396 -840.999433910983 0.000000221045 -840.999434231592 -0.000000320609 -840.999434240314 -0.000000008722 -840.999434245356 -0.000000005042 -840.999434245451 -0.000000000095 -840.999434245441 0.000000000010 -840.999434245486 -0.000000000045 -840.999434245 9 8.367799909945e+02 -4.839894533975e+03 1.720117812422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 4160749568 MDV= 3795296321 LenX= 3795296321 LenY= 3795242056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776766 -14.048481 -13.970039 -9.972472 -9.950654 -9.932711 -9.932533 -9.931329 -9.928876 -9.921247 -9.921208 -9.920847 -9.920367 -9.920212 -9.918659 -9.917922 -9.917479 -9.917312 -9.914301 -9.901192 -0.947274 -0.922278 -0.806330 -0.800530 -0.782172 -0.722339 -0.712027 -0.688846 -0.678499 -0.666357 -0.655116 -0.598454 -0.574875 -0.560584 -0.544998 -0.531437 -0.529160 -0.507848 -0.488285 -0.480281 -0.474355 -0.456612 -0.429877 -0.420900 -0.413816 -0.405571 -0.400475 -0.394905 -0.388104 -0.386768 -0.383314 -0.371865 -0.356621 -0.349257 -0.347211 -0.340928 -0.335345 -0.331187 -0.320152 -0.314576 -0.306578 -0.294159 -0.251681 -0.247725 -0.240752 -0.234010 -0.226845 -0.220114 -0.196996 -0.192323 -0.067123 -0.055471 -0.049779 -0.037791 -0.005652 0.024541 0.035278 0.071501 0.078427 0.083321 0.086854 0.099124 0.103756 0.109214 0.113019 0.117713 0.119745 0.125453 0.128809 0.131413 0.134028 0.146732 0.148357 0.154288 0.157183 0.168072 0.172234 0.183611 0.190195 0.194345 0.201808 0.205318 0.214538 0.226248 0.234139 0.247501 0.248383 0.258896 0.263879 0.275355 0.279829 0.280619 0.290403 0.295839 0.300092 0.302349 0.311375 0.320779 0.332085 0.333684 0.340573 0.344879 0.348570 0.351417 0.353119 0.356856 0.362466 0.366080 0.372605 0.381661 0.386604 0.389251 0.390652 0.400071 0.407361 0.410834 0.417172 0.423332 0.429169 0.430334 0.438356 0.447962 0.453613 0.460224 0.469805 0.474181 0.481480 0.492403 0.498657 0.506504 0.520165 0.539961 0.561318 0.573890 0.584288 0.597162 0.602365 0.608084 0.610690 0.617497 0.622050 0.633414 0.646160 0.656918 0.658442 0.669942 0.697976 0.708645 0.730589 0.749742 0.754582 0.764341 0.801536 0.828679 0.836212 0.851556 0.872865 0.879529 0.897128 0.905290 0.908237 0.925091 0.938125 0.951687 0.960811 0.987922 0.996058 1.010377 1.020688 1.037432 1.078233 1.094265 1.117719 1.126325 1.148826 1.151050 1.174988 1.175947 1.190922 1.208502 1.237909 1.250226 1.254920 1.274689 1.288991 1.355609 1.381284 1.459967 1.472462 1.482395 1.504220 1.720015 22.272010 22.415591 22.423284 22.483088 22.524323 22.541900 22.559947 22.572189 22.600499 22.630486 22.645581 22.657317 22.662718 22.679780 22.707540 22.764053 22.781809 31.458850 31.528557 41.512759 29.118099 22.045600 22.048037 15.958477 15.956728 15.955633 15.954169 15.953568 15.953857 15.955754 15.954370 15.955718 15.954798 15.956263 15.956286 15.955380 15.955387 15.954987 15.954232 15.956031 2.461002 1.863413 1.659258 1.781092 1.506742 1.613536 1.655142 1.607978 1.694162 1.676380 1.709641 1.663414 1.493564 1.473686 1.514436 1.491637 1.515107 1.495802 1.122867 1.247583 1.375650 1.194176 1.390750 1.357347 1.319572 1.387141 1.308707 1.322961 1.356436 1.198347 1.271427 1.460727 1.374879 1.341873 1.291917 1.139831 1.328575 1.219419 1.338918 1.380309 1.575527 1.902968 1.347527 1.630474 1.169908 1.505943 1.601862 1.395523 1.914511 1.286975 1.430284 1.369658 1.438570 1.477592 1.729293 1.552648 1.629952 1.545300 1.342107 1.626699 1.201924 1.303725 1.719537 1.303985 1.218525 1.599785 1.216128 1.224950 1.154432 1.257464 1.280463 1.457486 1.250799 1.384569 1.392979 1.457526 1.320529 1.393205 1.651048 1.521168 1.082539 1.118746 1.192190 1.299710 1.425126 1.244416 1.288697 1.314176 1.117136 1.404805 1.747341 1.541308 1.609378 1.561356 1.593518 1.571235 1.561291 1.613146 1.783078 1.735777 1.710611 1.779374 1.782411 1.736033 1.495112 1.660048 1.757223 1.790411 1.725091 1.700336 1.657286 1.574503 1.605746 1.975374 1.926641 1.912685 2.075458 1.727343 2.046605 2.078569 2.121096 2.176687 1.734826 2.600148 2.190507 2.318700 1.995990 2.599478 1.884207 2.181052 2.141223 2.026832 2.260402 2.145756 2.147735 2.389679 3.101333 2.347928 2.383041 2.441065 2.249491 1.996283 2.609456 1.986174 2.171920 2.187425 2.545703 2.523824 2.413767 2.373824 2.479386 2.407457 2.792434 2.522604 2.519244 2.886358 2.782712 2.797504 2.747773 2.885997 2.843979 2.894318 2.885298 2.854713 2.774903 2.863799 2.873129 2.879751 3.015579 2.991065 2.834952 2.720891 2.851103 2.597825 2.588042 2.949452 2.851403 2.882856 2.629253 2.932028 2.997488 2.747626 3.067957 2.900781 2.773053 2.827942 3.159750 3.152658 3.503138 3.068103 3.133627 4.987624 57.410982 57.399998 57.405390 57.399567 57.412526 57.406645 57.410722 57.403156 57.402023 57.390016 57.396961 57.394243 57.395941 57.400354 57.396050 57.380592 57.384869 80.073253 80.070123 105.847321 8.367799909945D+02 PT5963.400S 2017-05-18T06:44:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N 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 -0.432735 -0.047045 -0.067393 -0.231105 0.304951 -0.463046 0.132414 -0.373106 0.285249 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2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85946 0.94358 0.92432 1.20314 1.20992 1.02539 0.45627 0.44753 0.25288 1.15925 0.83105 0.83973 0.65921 0.99637 0.98582 1.09835 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0.81398 0.75099 0.56013 0.76437 0.92000 0.92536 0.24931 0.07076 0.18413 1.17440 0.81399 0.75164 0.55924 0.76268 0.92214 0.92337 0.24844 0.07668 0.17078 1.17438 0.81430 0.76203 0.48669 0.87226 0.90484 0.82371 0.12796 0.12741 0.23420 1.17442 0.81413 0.75561 0.52744 0.75219 0.91932 0.93125 0.24143 0.03085 0.07833 1.17442 0.81414 0.75519 0.52813 0.75271 0.91690 0.93264 0.24272 0.01480 0.09855 1.17442 0.81416 0.75519 0.54042 0.75501 0.93975 0.90677 0.24044 0.14452 -0.02780 0.51567 0.23254 0.50876 0.24162 0.51231 0.23494 0.51168 0.20806 0.51520 0.23246 0.51557 0.25289 0.51547 0.25249 0.51041 0.22625 0.48675 0.16375 0.51136 0.21765 0.51593 0.23682 0.51491 0.23484 0.51448 0.23836 0.51550 0.25190 0.51547 0.25266 0.51527 0.24980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N 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 -0.454830 -0.095055 -0.109582 -0.222161 0.236771 -0.443402 0.187089 -0.386314 0.280854 -0.382644 -0.235084 -0.240847 -0.191148 -0.179217 -0.413425 -0.403376 -0.327768 -0.224966 -0.230200 -0.242891 0.251784 0.249612 0.252751 0.280255 0.252332 0.231533 0.232040 0.263334 0.349497 0.270994 0.247252 0.250250 0.247164 0.232596 0.231873 0.234930 0.00000 -2.37456177e+00 -9.63749300e-02 -2.04406539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0355 -0.2450 -0.5195 6.0628 -147.8565 -101.7358 -109.9904 -0.7800 -1.2895 -2.6762 -27.9956 18.1251 9.8705 -0.7800 -1.2895 -2.6762 -192.4125 13.9271 21.1980 -9.2928 -33.1368 -36.7814 -12.8174 5.0624 1.6931 -5.0531 -5249.7432 -2678.9172 -503.9191 -200.4288 -230.8089 -160.6180 82.9207 -154.2985 56.0930 -1135.2944 -866.5435 -572.9483 46.0524 -35.1867 -127.7197 0 -840.9994342 3.867E-9 2.613E-5 -20.814058,13.475572,7.3384859,-0.5799072,-0.9586796,-1.9896534 C01 [X(C17H16N2O1)] -2.3745618 -0.0963749 -0.2044065 @ 0.000004238 -0.000009658 -0.000026219 -0.000002068 0.000025787 0.000018282 0.000062261 0.000087708 -0.000017456 0.000084249 0.000037323 0.000021009 0.000025125 -0.000069955 -0.000000439 -0.000015168 -0.000051878 -0.000069543 -0.000066252 -0.000036488 -0.000019220 -0.000018811 0.000068289 -0.000000543 0.000002896 0.000040038 0.000003865 0.000031087 0.000008810 0.000009516 -0.000032707 -0.000008045 -0.000013986 0.000008071 -0.000038708 0.000013197 0.000004795 0.000026126 -0.000017212 -0.000050742 -0.000077923 0.000026801 0.000010905 0.000019253 0.000011527 -0.000006430 0.000034302 -0.000025836 0.000012882 -0.000049104 0.000008659 -0.000004371 -0.000008412 -0.000013106 0.000004208 -0.000012176 0.000012088 -0.000007282 -0.000001701 -0.000001160 -0.000031891 -0.000005806 0.000002631 -0.000000510 0.000001453 0.000009233 0.000004727 0.000009593 0.000016301 0.000003362 -0.000013003 0.000002114 0.000001066 0.000009944 -0.000000318 0.000011733 -0.000001628 0.000008381 -0.000003295 0.000010282 -0.000007428 -0.000003243 0.000007079 0.000020909 -0.000008461 0.000004195 0.000024828 -0.000010486 0.000006517 0.000021314 -0.000005268 -0.000008091 -0.000002943 0.000001923 -0.000016102 0.000003534 -0.000006502 0.000011245 -0.000011667 0.000001112 0.000001675 0.000002108 -0.000003700 -0.000002247 -0.000006984 0.000002547 0.000001306 -0.000002240 248.19469999999984 AuxInfo=1/0/N:20,18,19,12,11,15,16,10,8,17,13,6,14,9,7,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s7;s8;s10s11;s2;s2s3;s9;s9;s3s13;s15;s16;s18s19;s4;s6;s6;s8;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052774 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,18,19,12,11,15,16,10,8,17,13,6,14,9,7,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s7;s8;s10s11;s2;s2s3;s9;s9;s3s13;s15;s16;s18s19;s4;s6;s6;s8;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19366.inp" -scrdir="/scratch/" chk=000052774-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000044 0.071648 0.020985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.835359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.9972757762 232 544 232 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,12,11,15,16,10,8,17,13,6,14,9,7,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s7;s8;s10s11;s2;s2s3;s9;s9;s3s13;s15;s16;s18s19;s4;s6;s6;s8;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.975161 0.000000 4.349001 2.270195 0.000000 1.472747 2.514159 4.445399 0.000000 2.495916 3.842668 5.924451 1.533399 0.000000 2.395562 1.467537 3.685414 1.548093 2.536820 0.000000 3.817385 4.559334 6.724573 2.587230 1.429934 3.321304 0.000000 2.821107 4.756368 6.730995 2.540390 1.416522 3.404941 2.457730 0.000000 4.460055 4.423626 6.471662 3.046643 2.573215 3.532688 1.501449 3.855252 0.000000 4.936118 5.872723 8.078433 3.873125 2.452442 4.542166 1.419772 2.808765 2.510559 0.000000 4.224609 6.033516 8.087322 3.851605 2.463567 4.615152 2.849351 1.411841 4.349701 2.441114 0.000000 5.109027 6.508678 8.685199 4.374341 2.843663 5.083031 2.469117 2.441703 3.823238 1.411692 1.412507 0.000000 4.164082 1.404751 2.303199 3.477297 4.723503 2.560307 5.107266 5.840810 4.545532 6.448769 7.046228 7.307437 0.000000 3.171055 1.394355 1.348655 3.339873 4.776086 2.560625 5.712308 5.463961 5.702065 7.013603 6.819635 7.498274 2.248612 0.000000 4.582168 4.609385 6.337900 3.332012 3.278514 4.064860 2.552841 4.609270 1.421366 3.603284 5.259384 4.849261 4.531289 5.755773 0.000000 5.522155 4.825779 6.865296 4.052563 3.641484 4.039397 2.529978 4.832541 1.421238 3.144857 5.182460 4.481371 4.702353 6.203499 2.441662 0.000000 4.826971 2.233454 1.407091 4.492046 5.884685 3.661918 6.400802 6.915423 5.857054 7.769252 8.199595 8.575017 1.396474 2.189123 5.667171 6.060391 0.000000 5.691098 5.145604 6.597959 4.455953 4.614441 4.919045 3.848092 5.981395 2.464007 4.807605 6.631792 6.133615 4.669759 6.282955 1.412222 2.821084 5.683273 0.000000 6.472218 5.338843 7.104336 5.017814 4.879920 4.897112 3.834400 6.156101 2.465418 4.476194 6.572340 5.848844 4.833888 6.694107 2.822456 1.413443 6.073369 2.443538 0.000000 6.547573 5.486014 6.974518 5.189019 5.280249 5.285919 4.354158 6.646602 2.852950 5.169018 7.200224 6.562466 4.816238 6.730423 2.451194 2.450643 5.885374 1.414709 1.413888 0.000000 2.122593 2.648645 4.362203 1.106429 2.185969 2.162146 2.784328 3.395578 2.750438 4.172941 4.605736 4.917016 3.215230 3.516229 2.580761 3.840175 4.193541 3.580002 4.572341 4.468062 0.000000 2.520502 2.113214 4.045790 2.160636 2.846278 1.105040 3.823550 3.258998 4.344495 4.838835 4.424126 5.098579 3.372115 2.781568 5.030372 4.801914 4.298274 5.968106 5.775929 6.298220 3.055976 0.000000 3.354179 2.099166 4.344789 2.176783 2.667813 1.102308 2.975802 3.677486 2.966822 4.116094 4.659511 4.839405 2.691141 3.402340 3.745871 3.149198 3.999675 4.498194 4.013684 4.613792 2.588193 1.788962 0.000000 2.399742 4.695483 6.442856 2.701016 2.161186 3.489563 3.440198 1.094914 4.730307 3.903466 2.183667 3.439365 5.933235 5.133680 5.351789 5.721069 6.848017 6.696494 6.995896 7.420591 3.660479 3.122367 4.035332 0.000000 5.916959 6.586368 8.791348 4.752541 3.441279 5.332276 2.170136 3.904670 2.685562 1.095953 3.435143 2.176745 6.982284 7.809614 3.738396 2.984314 8.336141 4.730095 4.162072 4.912106 4.892580 5.718510 4.749946 4.999361 0.000000 4.835022 6.832300 8.798291 4.717259 3.452817 5.434651 3.944950 2.177789 5.445271 3.437129 1.095614 2.181026 7.936287 7.489807 6.332779 6.249685 9.032624 7.714406 7.647713 8.295380 5.538421 5.075767 5.563728 2.518721 4.344885 0.000000 6.171940 7.570953 9.762288 5.469709 3.939163 6.135114 3.457174 3.438233 4.687209 2.176849 2.182096 1.095530 8.347450 8.569504 5.717436 5.194103 9.634670 6.938739 6.516182 7.290137 5.995682 6.102270 5.832546 4.351849 2.506084 2.519590 0.000000 4.691247 2.184714 3.372646 3.698608 4.695719 2.857045 4.766733 5.936775 3.956477 6.051810 7.011452 7.060132 1.087766 3.284133 3.984142 3.882883 2.275692 3.942605 3.837867 3.866115 3.324377 3.780386 2.570872 6.221501 6.435451 7.975833 8.052581 0.000000 0.989941 3.778254 4.964189 2.029934 2.788098 3.267044 4.026759 3.034296 4.679236 5.080982 4.344935 5.219324 4.829058 3.915949 4.592290 5.895731 5.428379 5.730402 6.820369 6.752425 2.342649 3.488312 4.141526 2.639095 6.043276 4.916389 6.250466 5.310263 0.000000 2.852003 2.177176 2.173343 3.448197 4.798029 2.866910 5.932044 5.215451 6.178575 7.151001 6.578381 7.436783 3.285459 1.086323 6.303208 6.799933 3.248404 7.001071 7.450298 7.542940 3.852686 2.735318 3.863550 4.683944 8.045913 7.115683 8.491159 4.273052 3.597860 0.000000 4.177220 4.804205 6.399495 3.184214 3.176761 4.267090 2.769061 4.382524 2.181180 3.808040 5.097278 4.861095 4.906243 5.773494 1.096563 3.436953 5.914963 2.174698 3.918520 3.441557 2.366044 5.177176 4.214568 5.025322 4.106686 6.109713 5.753616 4.570834 3.967352 6.194467 0.000000 5.835494 5.131819 7.267245 4.402746 3.799622 4.188636 2.726378 4.777641 2.177802 3.009001 4.950485 4.191850 5.149314 6.510210 3.435287 1.096452 6.536897 3.917535 2.178733 3.443134 4.448810 4.739985 3.193520 5.685336 2.824154 5.951065 4.802067 4.379559 6.309041 7.031819 4.343381 0.000000 5.852134 3.298207 2.178004 5.483739 6.852879 4.693455 7.258687 7.941890 6.556607 8.627089 9.208568 9.513099 2.240701 3.221333 6.248256 6.653336 1.087586 6.032541 6.448885 6.131997 5.068229 5.360779 4.920883 7.909727 9.115012 10.069564 10.562663 2.805131 6.390813 4.242442 6.541519 7.183777 0.000000 6.117832 5.664532 6.823029 5.048834 5.355436 5.620959 4.725302 6.697151 3.452335 5.698586 7.406088 6.974238 5.106604 6.652102 2.174376 3.916579 5.915913 1.095557 3.438165 2.180358 4.046025 6.695931 5.345672 7.335330 5.640931 8.465300 7.781437 4.483975 6.031245 7.380632 2.497821 5.013029 6.145905 0.000000 7.367407 5.968283 7.667858 5.909457 5.757275 5.581962 4.705369 6.971792 3.454121 5.197768 7.311140 6.525810 5.364884 7.324799 3.918209 2.176322 6.562596 3.438606 1.095769 2.179918 5.543301 6.384292 4.603799 7.814602 4.781685 8.356895 7.103980 4.312673 7.789001 8.119669 5.014216 2.504649 6.849957 4.346989 0.000000 7.483428 6.200219 7.452055 6.165509 6.353271 6.179611 5.449636 7.730057 3.948440 6.236189 8.295288 7.636904 5.336016 7.382751 3.444290 3.444375 6.249990 2.182208 2.181816 1.095492 5.388623 7.208349 5.513163 8.481329 5.912783 9.390310 8.333946 4.357041 7.681411 8.269241 4.345976 4.349188 6.310904 2.514894 2.514892 0.000000 C17H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,18,19,12,11,15,16,10,8,17,13,6,14,9,7,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2/rA:36ONN2CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s7;s8;s10s11;s2;s2s3;s9;s9;s3s13;s15;s16;s18s19;s4;s6;s6;s8;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4212228 0.2831700 0.1876568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10527 LenP2D= 34250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.29D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -840.743477043582 -840.797725115692 -0.054248072110 -840.932915837219 -0.135190721528 -840.453804415805 0.479111421414 -840.947880674450 -0.494076258645 -840.999078139101 -0.051197464651 -840.999291447953 -0.000213308852 -840.999318988014 -0.000027540062 -840.999325634248 -0.000006646233 -840.999422375188 -0.000096740941 -840.999422844604 -0.000000469416 -840.999422703031 0.000000141573 -840.999422989719 -0.000000286688 -840.999422995510 -0.000000005791 -840.999422996082 -0.000000000573 -840.999422996137 -0.000000000055 -840.999422996207 -0.000000000070 -840.999422996 17 8.367799057739e+02 -4.839894173783e+03 1.720117569237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.29D+02 9.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 8.65D+01 1.42D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.90D-01 6.40D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.49D-04 2.12D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 5.49D-08 3.39D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.75D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.46D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.657 28.038 230.339 22.838 -5.311 130.047 357.454 47.273 441.867 67.047 -18.598 254.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3223.200S 2017-05-18T06:58:45.000+02:00 -18.77676 -14.04848 -13.97004 -9.97248 -9.95066 -9.93271 -9.93253 -9.93133 -9.92889 -9.92125 -9.92121 -9.92085 -9.92037 -9.92021 -9.91865 -9.91793 -9.91748 -9.91732 -9.91431 -9.90119 -0.94728 -0.92228 -0.80633 -0.80053 -0.78217 -0.72234 -0.71203 -0.68885 -0.67850 -0.66636 -0.65512 -0.59846 -0.57488 -0.56059 -0.54500 -0.53144 -0.52916 -0.50785 -0.48829 -0.48028 -0.47436 -0.45661 -0.42988 -0.42090 -0.41382 -0.40557 -0.40048 -0.39490 -0.38810 -0.38677 -0.38331 -0.37186 -0.35662 -0.34926 -0.34721 -0.34093 -0.33535 -0.33120 -0.32015 -0.31458 -0.30658 -0.29416 -0.25168 -0.24772 -0.24075 -0.23401 -0.22684 -0.22011 -0.19700 -0.19232 -0.06712 -0.05547 -0.04978 -0.03779 -0.00566 0.02454 0.03527 0.07149 0.07840 0.08332 0.08684 0.09910 0.10376 0.10922 0.11301 0.11771 0.11974 0.12545 0.12880 0.13141 0.13402 0.14673 0.14836 0.15429 0.15718 0.16807 0.17224 0.18360 0.19019 0.19434 0.20179 0.20530 0.21454 0.22624 0.23419 0.24749 0.24838 0.25886 0.26386 0.27528 0.27982 0.28057 0.29038 0.29583 0.30009 0.30233 0.31139 0.32077 0.33206 0.33368 0.34055 0.34489 0.34857 0.35141 0.35319 0.35682 0.36247 0.36608 0.37257 0.38163 0.38657 0.38924 0.39062 0.40007 0.40735 0.41078 0.41715 0.42329 0.42915 0.43031 0.43833 0.44796 0.45360 0.46022 0.46979 0.47417 0.48148 0.49238 0.49865 0.50651 0.52015 0.53996 0.56132 0.57390 0.58429 0.59717 0.60237 0.60810 0.61070 0.61751 0.62207 0.63340 0.64616 0.65692 0.65843 0.66997 0.69796 0.70863 0.73059 0.74976 0.75455 0.76433 0.80153 0.82869 0.83622 0.85156 0.87285 0.87952 0.89714 0.90528 0.90823 0.92509 0.93811 0.95168 0.96080 0.98793 0.99603 1.01038 1.02067 1.03743 1.07822 1.09423 1.11768 1.12630 1.14882 1.15104 1.17497 1.17594 1.19093 1.20843 1.23791 1.25022 1.25491 1.27469 1.28899 1.35562 1.38130 1.45997 1.47247 1.48238 1.50422 1.72002 22.27200 22.41559 22.42328 22.48309 22.52432 22.54189 22.55994 22.57218 22.60049 22.63048 22.64558 22.65731 22.66271 22.67977 22.70753 22.76405 22.78180 31.45885 31.52855 41.51276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N 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 -0.454920 -0.095060 -0.109544 -0.221984 0.236768 -0.443342 0.187128 -0.386334 0.281085 -0.382707 -0.235113 -0.240834 -0.191265 -0.179245 -0.413407 -0.403590 -0.327754 -0.225020 -0.230155 -0.242882 0.251734 0.249567 0.252768 0.280236 0.252327 0.231544 0.232034 0.263423 0.349490 0.270954 0.247247 0.250297 0.247153 0.232616 0.231851 0.234931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.105430 -0.095060 -0.109544 0.029750 0.236768 0.058994 0.187128 -0.106098 0.281085 -0.130380 -0.003569 -0.008799 0.072158 0.091709 -0.166160 -0.153293 -0.080601 0.007597 0.001696 -0.007950 0.00000 -2.30597949e+00 6.07848508e-01 4.70434454e-02 2.07657178e+02 2.80384107e+01 2.30338768e+02 2.28379157e+01 -5.31099511e+00 1.30046797e+02 0.0003 0.0005 0.0007 2.3375 5.6626 9.2058 19.5813 30.5472 38.7922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5752 30.5082 38.6999 54.9716 72.3208 82.2412 93.9817 117.6486 194.5711 214.6779 272.8755 285.0993 296.8984 301.5612 327.0467 341.3748 394.5376 403.7291 474.3233 507.4259 546.0819 559.6803 603.6891 613.1198 617.7743 624.6604 653.6924 703.2741 709.1626 727.3720 738.6413 759.5115 767.3407 781.7176 782.1035 835.3401 843.6448 857.2521 867.6854 880.6587 892.3451 923.9903 964.9365 977.4865 986.8800 993.5515 995.5127 997.7741 1001.1728 1010.7765 1020.1877 1033.7333 1049.0455 1056.8647 1078.6613 1102.4765 1105.0967 1162.0851 1173.3428 1173.8330 1188.7931 1191.6494 1215.0710 1244.6453 1255.6907 1267.7133 1283.8294 1289.1832 1312.0726 1330.0293 1337.2147 1352.1329 1368.3283 1369.3327 1376.0062 1425.9559 1437.3602 1437.6652 1460.3537 1464.1538 1482.5821 1492.7410 1575.0771 1583.9481 1607.6506 1611.1885 3009.8272 3026.8851 3095.5040 3123.1963 3125.4890 3126.7569 3136.8062 3139.4845 3149.7733 3150.4440 3164.9887 3166.7999 3217.5710 3242.5244 3252.6266 3574.1504 5.6298 4.1538 4.2342 4.1439 4.2563 4.5359 4.3644 5.2785 5.1016 4.6307 1.7866 4.1333 2.5649 3.6157 5.3562 2.5386 3.0046 2.8804 3.3829 3.4500 3.7146 3.4228 5.8143 6.7079 5.9449 3.5006 3.3959 4.3874 1.8300 1.2450 4.6683 1.9257 2.3013 1.5943 1.5620 1.5896 2.8350 1.2441 2.7910 6.1108 1.3886 1.3984 1.4105 1.3925 5.9737 2.2354 5.7313 1.3232 1.4856 3.3468 3.4060 2.1383 2.0324 1.7001 1.6214 1.8898 1.7493 1.3316 1.0622 1.0530 1.1292 1.8789 1.5910 1.5445 1.8241 1.8830 1.5837 1.8874 1.3829 1.7300 4.1542 1.6388 6.4169 2.2015 2.4937 2.2435 2.2038 1.8447 1.9473 2.2970 2.4285 2.8344 6.1390 6.3430 6.2777 6.2942 1.0808 1.0638 1.1030 1.0862 1.0869 1.0858 1.0895 1.0916 1.0961 1.0940 1.1005 1.1016 1.0909 1.1026 1.1048 1.0663 0.0013 0.0023 0.0037 0.0074 0.0131 0.0181 0.0227 0.0430 0.1138 0.1257 0.0784 0.1979 0.1332 0.1937 0.3375 0.1743 0.2756 0.2766 0.4484 0.5234 0.6526 0.6317 1.2485 1.4857 1.3368 0.8048 0.8550 1.2785 0.5422 0.3881 1.5006 0.6545 0.7984 0.5740 0.5629 0.6535 1.1889 0.5387 1.2380 2.7923 0.6515 0.7034 0.7738 0.7839 3.4279 1.3001 3.3466 0.7762 0.8773 2.0146 2.0886 1.3463 1.3178 1.1188 1.1115 1.3533 1.2587 1.0595 0.8616 0.8549 0.9402 1.5720 1.3840 1.4097 1.6946 1.7830 1.5379 1.8481 1.4027 1.8031 4.3767 1.7652 7.0787 2.4322 2.7818 2.6877 2.6826 2.2464 2.4468 2.9013 3.1450 3.7212 8.9733 9.3763 9.5595 9.6269 5.7686 5.7424 6.2273 6.2426 6.2556 6.2542 6.3164 6.3394 6.4070 6.3976 6.4954 6.5088 6.6541 6.8301 6.8868 8.0256 0.5029 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