Gaussian 09 GINC-KIMIK2032 CBGUSER 000114918 EM64L-G09RevD.01 22-Aug-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 292.1595999999998 0 1 AuxInfo=1/0/N:20,19,18,16,15,17,12,10,13,14,11,9,22,21,8,7,2,4,6,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1,19.1,21.1/rA:30OO1OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s7;s1s9;s7;s1s11;s9;s8s13;s11;s10;s2s14s16;s12;s15;s18s19;s3s5s13;s4s6s15;s16;s18;s19;s20;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27381.inp" -scrdir="/scratch/" chk=000114918.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114918 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 18 18 19 19 20 10 12 17 21 29 22 30 21 22 9 11 14 27 28 10 13 16 12 15 18 14 21 17 19 22 17 23 20 24 20 25 26 1.3864 1.3726 1.2289 1.345 0.9811 1.36 0.981 1.2103 1.2332 1.2998 1.4028 1.3688 1.012 1.0126 1.4847 1.4975 1.3321 1.398 1.3987 1.3957 1.3473 1.4783 1.4958 1.3963 1.458 1.4718 1.0853 1.3934 1.0864 1.3941 1.0871 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 21 22 9 14 14 27 7 7 10 1 1 9 7 7 12 1 1 11 9 9 14 8 8 13 11 11 19 10 10 17 2 2 14 12 12 20 15 15 20 18 18 19 3 3 5 4 4 6 1 3 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 29 30 11 27 28 28 10 13 13 9 16 16 12 15 15 11 18 18 14 21 21 13 17 17 19 22 22 17 23 23 14 16 16 20 24 24 20 25 25 19 26 26 5 13 13 6 15 15 117.1295 112.1567 111.8614 117.6361 120.1971 119.9561 119.8468 122.1459 120.3395 117.5146 119.4879 119.8897 120.6224 121.8641 119.3255 118.8104 121.7364 117.2952 120.9684 122.0107 119.2453 118.744 127.5722 113.3246 119.1032 120.4708 121.0438 118.4854 122.0172 120.9182 117.0646 121.7566 119.5115 118.7319 119.6797 120.5782 119.742 120.1158 121.7767 118.102 119.9549 120.0073 120.0376 126.9432 109.0612 123.9956 122.3775 112.3348 125.2877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 29 29 30 30 11 11 9 9 27 27 28 28 7 7 13 13 7 7 10 10 1 1 9 9 7 7 15 15 7 7 12 12 1 1 11 11 9 9 21 21 9 9 14 14 8 8 13 13 11 11 22 22 11 11 19 19 10 10 23 23 12 12 24 24 15 15 25 25 1 1 1 1 3 3 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 12 12 21 21 22 22 9 9 11 11 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 18 18 18 18 14 14 14 14 21 21 21 21 17 17 17 17 19 19 19 19 22 22 22 22 17 17 17 17 20 20 20 20 20 20 20 20 9 16 11 18 5 13 6 15 10 13 12 15 13 17 13 17 1 16 1 16 14 21 14 21 17 23 17 23 1 18 1 18 19 22 19 22 20 24 20 24 8 17 8 17 3 5 3 5 2 16 2 16 20 25 20 25 4 6 4 6 2 14 2 14 19 26 19 26 18 26 18 26 0.0419 -179.9513 -0.0052 179.9658 0.0051 179.9918 -0.0376 -179.9912 0.0274 179.9703 0.0111 -179.9777 0.0434 -179.9634 179.9682 -0.0385 -0.0559 179.9373 179.9997 -0.0072 -179.9323 0.0757 0.0132 -179.9788 179.9978 -0.0061 0.0047 -179.9992 -0.0234 -179.9933 179.9654 -0.0045 179.9928 -0.0029 0.0037 -179.992 -179.971 0.0702 0.0003 -179.9586 179.9771 -0.0158 -0.0309 179.9762 90.0074 -90.0054 -89.9848 90.0023 0.0015 -179.9813 179.9954 0.0126 0.0014 179.1325 179.9971 -0.8717 149.9383 -30.0137 -30.0574 149.9906 -179.9903 -0.0071 0.0136 179.9967 0.0049 -179.8019 179.964 0.1573 -0.0057 179.801 -179.1684 0.6383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9535 LenP2D= 31268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.70D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00493 0.00884 0.01298 0.01434 0.01637 0.01812 0.01902 0.01917 0.02007 0.02035 0.02046 0.02075 0.02117 0.02146 0.02149 0.02162 0.02171 0.02176 0.02181 0.02211 0.02225 0.03142 0.04172 0.05141 0.05566 0.06352 0.14185 0.14831 0.15447 0.15988 0.15995 0.16008 0.16154 0.16373 0.21339 0.21638 0.22100 0.23008 0.23524 0.24097 0.24772 0.24870 0.24966 0.25013 0.25033 0.25280 0.25593 0.25897 0.26180 0.28184 0.31179 0.32622 0.33433 0.33868 0.35166 0.35246 0.35274 0.35424 0.35951 0.40682 0.40768 0.41925 0.43238 0.44751 0.45264 0.45323 0.45999 0.46414 0.46720 0.47661 0.48999 0.49129 0.50663 0.51299 0.51835 0.53724 0.53888 0.58139 0.63501 0.86926 0.88244 0.89579 0.93277 RFO step: Lambda=-4.73347984D-08. 1 2 0.00031352 0.00000014 0.00000016 0.00000012 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 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 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 2.64470 2.65381 2.42105 2.61421 1.88405 2.67139 1.88095 2.41325 2.35749 2.54189 2.63394 2.55359 1.94900 1.94010 2.80765 2.75035 2.60084 2.69978 2.71424 2.65327 2.69029 2.78705 2.87067 2.66824 2.82424 2.72395 2.06465 2.66184 2.06686 2.67876 2.06503 2.06757 2.09171 1.88054 1.88902 2.07927 2.06499 2.02942 2.18856 2.11559 2.12431 2.04274 2.06444 2.04295 2.17573 2.12847 2.10902 2.04406 2.07776 2.04941 2.15602 2.07358 2.16564 2.04394 2.17936 1.97124 2.13246 2.08816 2.11148 2.08257 2.09027 2.11632 2.07653 2.06824 2.17016 2.04475 2.06063 2.08882 2.13374 2.11465 2.07009 2.09842 2.10170 2.09048 2.09097 2.08699 2.03620 2.15852 2.12091 1.93018 2.23116 -0.08967 3.06428 -0.01968 3.12571 -0.07126 3.12640 -0.00619 3.09224 -0.04832 3.12972 -0.06775 3.13704 0.04798 -3.11045 -3.11523 0.00952 0.12801 -3.02696 -3.04839 0.07983 2.97747 -0.15719 -0.12913 3.01939 3.13396 -0.01995 0.00559 3.13487 0.10402 -3.04161 -3.09854 0.03902 3.02771 -0.16171 -0.05364 3.04013 3.13358 -0.00925 -0.00403 3.13632 -3.05751 0.10240 0.07764 -3.04563 -0.26198 2.93821 2.88643 -0.19656 -0.00895 3.14109 3.11632 -0.01683 0.03562 -3.11306 -3.05894 0.07556 2.61257 -0.57560 -0.57670 2.51831 3.11288 -0.03770 -0.01668 3.11593 -0.01659 3.13467 3.12627 -0.00565 0.00071 3.13263 -3.13368 -0.00176 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 0.00001 -0.00004 -0.00003 -0.00004 0.00005 0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00006 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00013 -0.00001 -0.00002 -0.00014 0.00003 0.00011 0.00003 -0.00010 0.00007 0.00002 0.00006 -0.00009 -0.00001 -0.00003 0.00004 0.00000 0.00005 -0.00005 0.00001 -0.00011 0.00010 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00007 -0.00002 0.00008 -0.00006 0.00002 -0.00002 -0.00001 -0.00005 0.00020 -0.00015 0.00002 -0.00009 0.00006 0.00046 0.00032 -0.00038 -0.00031 0.00073 0.00081 0.00010 -0.00001 -0.00018 -0.00034 0.00027 0.00021 -0.00008 -0.00003 -0.00010 -0.00005 -0.00019 -0.00003 -0.00003 0.00012 0.00025 -0.00001 0.00009 -0.00017 -0.00002 0.00002 -0.00017 -0.00013 0.00000 -0.00007 0.00007 -0.00001 0.00011 0.00033 0.00005 0.00027 -0.00011 -0.00013 -0.00004 -0.00006 -0.00020 -0.00026 0.00004 -0.00002 0.00037 0.00045 0.00012 0.00019 0.00007 0.00016 0.00012 0.00021 -0.00005 -0.00003 -0.00026 -0.00024 -0.00068 -0.00079 -0.00046 -0.00058 0.00010 0.00001 0.00007 -0.00003 0.00005 -0.00001 0.00007 0.00001 -0.00001 0.00005 -0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00003 0.00005 0.00008 0.00001 0.00004 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00008 0.00005 0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00008 -0.00006 -0.00004 0.00002 -0.00002 0.00000 0.00005 -0.00006 0.00000 -0.00004 0.00007 -0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00011 -0.00006 -0.00003 -0.00001 0.00003 0.00001 0.00010 -0.00011 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00008 0.00010 -0.00015 -0.00019 -0.00006 0.00027 0.00026 -0.00008 0.00002 -0.00025 -0.00005 0.00016 0.00012 0.00013 0.00001 0.00013 0.00001 0.00013 0.00040 -0.00006 0.00021 -0.00054 -0.00050 -0.00035 -0.00031 0.00026 0.00014 0.00000 -0.00013 0.00006 -0.00007 0.00010 -0.00003 0.00013 0.00006 0.00010 0.00002 -0.00017 -0.00013 -0.00003 0.00000 0.00018 0.00030 0.00014 0.00026 -0.00019 -0.00019 -0.00015 -0.00016 -0.00005 0.00002 -0.00017 -0.00009 -0.00009 -0.00007 -0.00002 0.00000 0.00081 0.00092 0.00074 0.00084 0.00002 -0.00006 0.00014 0.00006 0.00004 0.00007 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00008 0.00002 -0.00006 -0.00006 0.00001 0.00013 0.00005 0.00008 -0.00001 -0.00001 0.00009 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00006 0.00004 0.00006 -0.00002 0.00008 0.00008 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00007 -0.00006 -0.00012 0.00001 0.00011 0.00008 -0.00016 0.00008 -0.00002 0.00014 -0.00012 -0.00004 -0.00002 0.00006 0.00003 0.00001 -0.00004 0.00005 -0.00015 0.00010 0.00000 0.00009 -0.00009 -0.00003 -0.00002 0.00006 0.00004 0.00008 -0.00012 0.00002 -0.00004 0.00002 -0.00001 0.00009 -0.00008 0.00000 0.00007 -0.00007 0.00003 -0.00002 -0.00001 -0.00008 0.00021 -0.00013 -0.00001 -0.00013 0.00014 0.00056 0.00017 -0.00056 -0.00037 0.00100 0.00107 0.00001 0.00002 -0.00043 -0.00040 0.00043 0.00033 0.00005 -0.00001 0.00003 -0.00004 -0.00005 0.00037 -0.00009 0.00033 -0.00029 -0.00051 -0.00026 -0.00048 0.00025 0.00016 -0.00017 -0.00026 0.00007 -0.00014 0.00017 -0.00004 0.00024 0.00039 0.00015 0.00029 -0.00028 -0.00026 -0.00008 -0.00006 -0.00003 0.00004 0.00018 0.00025 0.00019 0.00025 -0.00003 0.00004 0.00002 0.00018 -0.00005 0.00012 -0.00014 -0.00010 -0.00028 -0.00024 0.00013 0.00013 0.00027 0.00027 0.00012 -0.00006 0.00021 0.00003 0.00009 0.00006 0.00007 0.00004 0.00002 0.00005 -0.00002 0.00001 2.64462 2.65383 2.42099 2.61414 1.88406 2.67151 1.88099 2.41333 2.35748 2.54188 2.63403 2.55361 1.94902 1.94008 2.80763 2.75031 2.60085 2.69981 2.71423 2.65327 2.69024 2.78709 2.87074 2.66823 2.82431 2.72403 2.06467 2.66186 2.06686 2.67878 2.06503 2.06758 2.09173 1.88048 1.88895 2.07921 2.06487 2.02942 2.18867 2.11568 2.12414 2.04282 2.06442 2.04309 2.17561 2.12843 2.10900 2.04413 2.07779 2.04942 2.15598 2.07363 2.16549 2.04404 2.17936 1.97133 2.13237 2.08813 2.11146 2.08263 2.09030 2.11640 2.07641 2.06826 2.17012 2.04478 2.06062 2.08891 2.13366 2.11465 2.07016 2.09835 2.10173 2.09046 2.09096 2.08691 2.03641 2.15839 2.12090 1.93005 2.23130 -0.08911 3.06445 -0.02024 3.12534 -0.07026 3.12747 -0.00618 3.09226 -0.04875 3.12932 -0.06731 3.13737 0.04804 -3.11046 -3.11521 0.00948 0.12795 -3.02659 -3.04848 0.08016 2.97718 -0.15771 -0.12938 3.01891 3.13421 -0.01979 0.00543 3.13461 0.10409 -3.04175 -3.09837 0.03898 3.02796 -0.16132 -0.05349 3.04042 3.13330 -0.00951 -0.00411 3.13627 -3.05754 0.10244 0.07781 -3.04539 -0.26180 2.93847 2.88639 -0.19653 -0.00893 3.14127 3.11628 -0.01671 0.03548 -3.11317 -3.05922 0.07532 2.61271 -0.57548 -0.57642 2.51858 3.11300 -0.03776 -0.01647 3.11596 -0.01650 3.13473 3.12634 -0.00561 0.00073 3.13268 -3.13370 -0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.002118 0.000314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.792079e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 4 5 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 18 18 19 19 20 10 12 17 21 29 22 30 21 22 9 11 14 27 28 10 13 16 12 15 18 14 21 17 19 22 17 23 20 24 20 25 26 1.3995 1.4043 1.2812 1.3834 0.997 1.4136 0.9954 1.277 1.2475 1.3451 1.3938 1.3513 1.0314 1.0267 1.4857 1.4554 1.3763 1.4287 1.4363 1.4041 1.4236 1.4748 1.5191 1.412 1.4945 1.4415 1.0926 1.4086 1.0937 1.4175 1.0928 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 21 22 9 14 14 27 7 7 10 1 1 9 7 7 12 1 1 11 9 9 14 8 8 13 11 11 19 10 10 17 2 2 14 12 12 20 15 15 20 18 18 19 3 3 5 4 4 6 1 3 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 29 30 11 27 28 28 10 13 13 9 16 16 12 15 15 11 18 18 14 21 21 13 17 17 19 22 22 17 23 23 14 16 16 20 24 24 20 25 25 19 26 26 5 13 13 6 15 15 119.8463 107.7468 108.2326 119.1334 118.3151 116.277 125.395 121.2146 121.7137 117.0406 118.2836 117.0522 124.66 121.9522 120.838 117.1162 119.0468 117.4223 123.5306 118.8075 124.0822 117.1092 124.8681 112.9437 122.181 119.6425 120.979 119.3225 119.7634 121.2564 118.9765 118.5015 124.341 117.1556 118.0654 119.6804 122.2542 121.1608 118.6076 120.2304 120.4183 119.7757 119.8038 119.5756 116.6659 123.6743 121.5191 110.591 127.8359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 10 10 29 29 30 30 11 11 9 9 27 27 28 28 7 7 13 13 7 7 10 10 1 1 9 9 7 7 15 15 7 7 12 12 1 1 11 11 9 9 21 21 9 9 14 14 8 8 13 13 11 11 22 22 11 11 19 19 10 10 23 23 12 12 24 24 15 15 25 1 1 1 1 3 3 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 12 12 21 21 22 22 9 9 11 11 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 18 18 18 18 14 14 14 14 21 21 21 21 17 17 17 17 19 19 19 19 22 22 22 22 17 17 17 17 20 20 20 20 20 20 20 9 16 11 18 5 13 6 15 10 13 12 15 13 17 13 17 1 16 1 16 14 21 14 21 17 23 17 23 1 18 1 18 19 22 19 22 20 24 20 24 8 17 8 17 3 5 3 5 2 16 2 16 20 25 20 25 4 6 4 6 2 14 2 14 19 26 19 26 18 26 18 -5.1375 175.5701 -1.1274 179.0899 -4.0832 179.1296 -0.3547 177.1725 -2.7685 179.3196 -3.8816 179.7394 2.7492 -178.2157 -178.4897 0.5454 7.3343 -173.4318 -174.6599 4.574 170.5967 -9.0064 -7.3984 172.9984 179.5629 -1.143 0.3204 179.6146 5.9598 -174.2716 -177.533 2.2356 173.4752 -9.2651 -3.0732 174.1864 179.5411 -0.5298 -0.231 179.6982 -175.1825 5.8673 4.4482 -174.5019 -15.0106 168.3471 165.3801 -11.2622 -0.5125 179.9713 178.5521 -0.9641 2.0408 -178.3653 -175.2646 4.3293 149.6895 -32.9797 -33.0422 144.2886 178.3547 -2.1602 -0.9555 178.5295 -0.9506 179.6035 179.1222 -0.3237 0.0407 179.4864 -179.5466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.1595999999998 AuxInfo=1/0/N:20,19,18,16,15,17,12,10,13,14,11,9,22,21,8,7,2,4,6,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1,19.1,21.1/rA:30OO1OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s7;s1s9;s7;s1s11;s9;s8s13;s11;s10;s2s14s16;s12;s15;s18s19;s3s5s13;s4s6s15;s16;s18;s19;s20;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689459 0.000000 5.580789 5.360320 0.000000 5.948067 9.453157 6.308813 0.000000 5.735703 5.515127 2.287045 6.034081 0.000000 5.272923 7.964116 4.137470 2.273030 4.331667 0.000000 2.860697 5.397084 3.387987 4.086924 3.444415 2.734228 0.000000 5.646204 2.692881 3.406921 8.677074 3.465625 6.864118 4.862429 0.000000 2.480474 4.097283 3.215911 5.373547 3.323707 3.954367 1.299820 3.794689 0.000000 1.386384 3.547231 4.504531 6.242668 4.658616 5.135730 2.438740 4.260138 1.484686 0.000000 2.420175 6.179299 4.709955 3.591263 4.787384 2.953375 1.402843 6.095127 2.312818 2.740540 0.000000 1.372599 5.883151 5.635868 4.704781 5.759150 4.326745 2.448081 6.409922 2.744029 2.354059 1.398022 0.000000 3.820903 3.572934 2.300715 6.303205 2.377180 4.581916 2.428682 2.436774 1.497508 2.549719 3.708767 4.239779 0.000000 4.288876 2.383789 3.097178 7.619783 3.202933 5.922480 3.654257 1.368816 2.489308 2.902801 4.802121 5.046255 1.347288 0.000000 3.678744 7.560135 5.417188 2.341440 5.454584 2.392501 2.417943 7.279436 3.586392 4.138706 1.398724 2.407406 4.846623 6.046829 0.000000 2.353121 2.336338 4.943815 7.548141 5.114710 6.339252 3.632978 3.745180 2.448186 1.332097 4.072183 3.579014 2.860820 2.553440 5.470600 0.000000 3.722970 1.228929 4.418722 8.228705 4.572105 6.746383 4.168535 2.394210 2.868834 2.453493 4.988502 4.807009 2.452100 1.495753 6.357903 1.471813 0.000000 2.364151 7.052794 6.950505 4.910307 7.074799 5.075242 3.723556 7.781494 4.139394 3.621717 2.431191 1.395745 5.635496 6.414030 2.790435 4.716668 6.054015 0.000000 4.152338 8.504237 6.772444 2.718420 6.827046 3.564290 3.700509 8.512677 4.738905 4.970835 2.426296 2.780602 6.104524 7.228174 1.396315 6.275740 7.347705 2.413484 0.000000 3.643981 8.283779 7.439353 4.087066 7.533566 4.766476 4.207747 8.731896 4.959481 4.765455 2.805088 2.411565 6.434316 7.384839 2.417966 5.962541 7.218571 1.393401 1.394085 0.000000 5.045807 4.814800 1.345024 6.052974 1.210268 4.133573 2.881223 2.900568 2.567316 3.903507 4.284007 5.167879 1.478333 2.432344 5.108806 4.338610 3.812645 6.528304 6.479930 7.088459 0.000000 4.906345 8.234654 5.103071 1.359980 5.074366 1.233239 2.837797 7.472732 4.137434 5.070913 2.487075 3.754763 5.076258 6.392953 1.457999 6.365965 7.006262 4.248041 2.453032 3.738681 4.906246 0.000000 2.594794 2.573047 5.997744 8.287398 6.181304 7.234683 4.538516 4.582531 3.446697 2.106655 4.739553 3.956924 3.944252 3.520905 6.112329 1.085292 2.190356 4.860542 6.734908 6.204902 5.422473 7.150055 0.000000 2.593505 7.149909 7.742099 5.963878 7.887122 6.146170 4.606195 8.231830 4.799664 3.974145 3.416341 2.161295 6.263153 6.868700 3.876847 4.848149 6.280155 1.086417 3.396512 2.150316 7.300623 5.334381 4.746069 0.000000 5.238465 9.561184 7.476670 2.450151 7.514101 3.843907 4.590001 9.447112 5.714320 6.039662 3.421586 3.867236 7.017877 8.195126 2.174872 7.351750 8.391527 3.385545 1.087065 2.133747 7.245344 2.688057 7.821898 4.275295 0.000000 4.515020 9.200322 8.508704 4.732509 8.607221 5.687882 5.293725 9.778336 6.023082 5.729529 3.891094 3.397083 7.505532 8.423480 3.402131 6.865364 8.178301 2.152804 2.153741 1.086011 8.174312 4.605674 6.996440 2.475495 2.449855 0.000000 6.303012 3.704263 3.022650 8.629520 3.010513 6.729812 5.072911 1.012004 4.190086 4.927464 6.403738 6.910517 2.706255 2.071546 7.468415 4.602607 3.339993 8.303141 8.773026 9.140334 2.612737 7.464097 5.507222 8.850768 9.641744 10.210077 0.000000 6.120614 2.317455 4.361321 9.610040 4.439911 7.831194 5.712057 1.012551 4.556965 4.760275 6.869131 7.031334 3.324396 2.069558 8.113694 3.982847 2.516069 8.365993 9.295426 9.406614 3.911766 8.398141 4.633737 8.711041 10.264584 10.426435 1.751961 0.000000 6.461343 6.248276 0.981067 6.420863 2.443128 4.228908 4.059270 4.080794 4.078006 5.430134 5.351420 6.399687 3.185523 3.964324 5.872255 5.907412 5.345926 7.675515 7.239118 8.038274 1.940851 5.322094 6.968081 8.524813 7.839497 9.096978 3.494588 5.024216 0.000000 6.769369 9.990890 6.394070 0.981012 6.086120 2.389263 4.641079 8.971811 5.922428 6.934263 4.371713 5.575950 6.676908 8.016192 3.209181 8.211312 8.766039 5.865255 3.678350 5.057584 6.212109 1.950772 9.014518 6.927398 3.331548 5.683207 8.815113 9.939062 6.355249 0.000000 0.4813273 0.2143617 0.1531492 -18.75806 -14.03476 -14.02226 -10.04406 -10.03618 -10.00080 -9.99932 -9.99771 -9.98622 -9.97544 -9.97064 -9.94120 -9.93442 -9.93207 -9.92971 -9.92821 -9.91651 -1.06084 -1.04861 -1.03477 -0.98286 -0.96605 -0.94395 -0.90326 -0.87199 -0.82685 -0.78127 -0.74616 -0.72179 -0.70862 -0.64808 -0.64412 -0.62422 -0.61245 -0.57602 -0.56598 -0.55176 -0.53475 -0.51048 -0.49801 -0.48394 -0.46404 -0.45300 -0.44809 -0.44731 -0.43980 -0.42532 -0.42118 -0.41197 -0.40586 -0.39525 -0.39362 -0.38723 -0.37160 -0.36508 -0.36084 -0.35572 -0.35285 -0.34747 -0.33862 -0.33242 -0.31994 -0.28925 -0.28563 -0.27912 -0.25959 -0.24731 -0.24209 -0.22109 -0.21691 -0.20954 -0.20299 -0.13387 -0.08569 -0.06431 -0.05102 -0.03532 -0.00930 0.00095 0.03597 0.03743 0.04655 0.05992 0.08817 0.09247 0.10272 0.11740 0.11919 0.13179 0.14186 0.15180 0.15886 0.16652 0.16855 0.18257 0.18796 0.19962 0.20712 0.21839 0.22123 0.22596 0.23280 0.24058 0.24802 0.25370 0.25798 0.26318 0.27536 0.27990 0.28778 0.29360 0.29783 0.30425 0.31549 0.32754 0.33520 0.34179 0.34499 0.34702 0.35641 0.35862 0.36559 0.36700 0.37207 0.37562 0.38411 0.39886 0.40177 0.40245 0.40946 0.41462 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0.77268 0.02889 0.17652 0.23008 1.17434 0.81397 0.75485 0.55567 0.95389 0.93082 0.74762 0.15480 0.02654 0.21677 1.17437 0.81410 0.75702 0.52416 0.94005 0.93647 0.75079 0.07433 -0.00009 0.23699 1.17447 0.81377 0.80317 0.24033 0.74436 0.93670 0.82528 0.20758 0.16792 0.06491 1.17450 0.81378 0.80407 0.21040 0.79418 0.93586 0.76520 0.11280 0.15439 0.14554 0.50942 0.20381 0.51379 0.21685 0.51432 0.21078 0.51805 0.23351 0.49557 0.16992 0.48298 0.16359 0.47837 0.13814 0.47617 0.13727 2.4386 0.3389 -0.9681 2.6456 -102.2588 -113.8448 -129.8793 -16.0119 2.9586 -4.1082 13.0688 1.4828 -14.5517 -16.0119 2.9586 -4.1082 54.2713 35.6303 -0.5245 45.7511 88.5464 -7.1328 1.4912 -4.1152 -19.8000 21.3057 -5111.6969 -2153.7065 -243.6430 -333.7394 -36.2180 -36.4687 -78.6826 -3.6775 -6.9172 -1164.7049 -1067.3732 -463.6576 7.5515 94.4705 32.9284 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 0 292.1595999999998 AuxInfo=1/0/N:20,19,18,16,15,17,12,10,13,14,11,9,22,21,8,7,2,4,6,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1,19.1,21.1/rA:30OO1OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s7;s1s9;s7;s1s11;s9;s8s13;s11;s10;s2s14s16;s12;s15;s18s19;s3s5s13;s4s6s15;s16;s18;s19;s20;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.775233 0.000000 5.266431 6.078332 0.000000 6.067163 9.734034 5.165465 0.000000 6.185455 5.097236 2.299669 7.360327 0.000000 5.399282 8.252265 3.686460 2.323493 5.569572 0.000000 2.851232 5.554672 2.717893 4.182980 4.249050 2.952237 0.000000 5.565054 2.659877 4.240140 8.840562 2.619092 7.107572 4.889796 0.000000 2.477213 4.215741 2.928851 5.521506 3.752724 4.195834 1.345109 3.750857 0.000000 1.399514 3.630546 4.383635 6.399327 4.935587 5.318165 2.467419 4.166303 1.485742 0.000000 2.441610 6.326929 3.999492 3.679623 5.642604 3.073438 1.393819 6.100226 2.361685 2.794812 0.000000 1.404337 6.028721 5.121486 4.802786 6.494908 4.448584 2.468082 6.408821 2.806153 2.426325 1.428660 0.000000 3.778877 3.711640 2.433142 6.424465 2.427878 4.841133 2.446590 2.460155 1.455422 2.508349 3.715764 4.259257 0.000000 4.221972 2.409652 3.701056 7.807666 2.848152 6.196472 3.714303 1.351299 2.478281 2.822776 4.835184 5.065269 1.423643 0.000000 3.731488 7.747545 4.582820 2.391239 6.514443 2.465212 2.461340 7.345219 3.681750 4.229707 1.436316 2.444313 4.907891 6.139508 0.000000 2.367467 2.408884 5.205631 7.766774 5.193858 6.579397 3.739914 3.700787 2.535243 1.376305 4.167772 3.658604 2.936313 2.526704 5.600702 0.000000 3.698975 1.281166 4.987989 8.453835 4.367149 7.013073 4.276408 2.394596 2.936972 2.437554 5.066691 4.862398 2.576439 1.519094 6.481889 1.441453 0.000000 2.399935 7.173977 6.395629 5.036220 7.882907 5.202573 3.765304 7.774707 4.208677 3.687906 2.495692 1.404050 5.660251 6.425402 2.861338 4.765896 6.082934 0.000000 4.191099 8.666815 5.957189 2.781161 7.891662 3.628471 3.738199 8.559592 4.822138 5.047753 2.462267 2.786997 6.153267 7.296534 1.411974 6.372373 7.436978 2.452640 0.000000 3.682481 8.422847 6.737690 4.181392 8.491323 4.857402 4.246970 8.749577 5.035904 4.837607 2.856404 2.411727 6.469727 7.421754 2.464635 6.031171 7.272459 1.408587 1.417536 0.000000 5.053352 4.879480 1.383379 6.279862 1.277037 4.594040 2.995743 2.877010 2.588271 3.898463 4.386661 5.262426 1.474841 2.472949 5.285856 4.406387 3.895450 6.638915 6.646962 7.227162 0.000000 4.987719 8.458970 4.209487 1.413637 6.271397 1.247533 2.928135 7.598371 4.270668 5.190165 2.550768 3.829092 5.190161 6.548014 1.494522 6.539202 7.185422 4.352897 2.508809 3.820862 5.158716 0.000000 2.598645 2.695460 6.271747 8.471070 6.263538 7.424465 4.620881 4.579227 3.524541 2.156009 4.803810 3.998208 4.028526 3.524308 6.201132 1.092568 2.190297 4.857794 6.781467 6.219608 5.497526 7.283178 0.000000 2.609284 7.214464 7.253099 6.106211 8.579422 6.272224 4.631253 8.171816 4.836953 4.006339 3.473270 2.165275 6.252297 6.825746 3.954658 4.839328 6.246227 1.093736 3.457608 2.196534 7.365676 5.445842 4.683374 0.000000 5.283854 9.723226 6.582419 2.439032 8.623318 3.845621 4.614146 9.492227 5.788641 6.115141 3.445590 3.879762 7.057885 8.262764 2.159947 7.450784 8.482408 3.442066 1.092767 2.182513 7.406608 2.690481 7.873457 4.365350 0.000000 4.566787 9.339975 7.806084 4.818489 9.583356 5.768676 5.340513 9.798605 6.106305 5.810244 3.950437 3.408099 7.546536 8.462234 3.449925 6.933400 8.230032 2.170686 2.179041 1.094110 8.317554 4.685994 7.007442 2.535754 2.511533 0.000000 6.198218 3.690128 3.850317 8.740524 1.842417 6.936611 5.050574 1.031364 4.099937 4.810490 6.365694 6.878145 2.667546 2.052273 7.491521 4.560564 3.352371 8.273302 8.786034 9.130835 2.513430 7.543443 5.506501 8.775160 9.649854 10.205419 0.000000 6.006615 2.179375 5.256069 9.769428 3.593328 8.052205 5.728173 1.026657 4.503370 4.638399 6.855120 7.000329 3.350282 2.026919 8.159997 3.879809 2.445263 8.320013 9.315109 9.389039 3.899921 8.509776 4.573417 8.603979 10.285594 10.408406 1.828754 0.000000 6.261136 6.796721 0.996994 5.526261 2.324328 4.051643 3.654612 4.693111 3.908352 5.363541 4.891607 6.075563 3.264958 4.398369 5.314124 6.128849 5.785413 7.320260 6.687175 7.571353 1.936114 4.709379 7.206162 8.207174 7.209943 8.624070 4.103608 5.710381 0.000000 6.882689 10.274734 5.284536 0.995355 7.444368 2.380187 4.742642 9.158951 6.074186 7.087184 4.452066 5.670580 6.816130 8.224475 3.249408 8.432924 9.003240 5.987381 3.737707 5.149372 6.472445 1.967124 9.200681 7.065760 3.325827 5.769225 8.952729 10.124075 5.473400 0.000000 0.4764079 0.2046841 0.1458588 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= 229 229 230 230 230 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9488 LenP2D= 31009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -1097.34856854533 -1097.35401741298 -0.005448867652 -1096.97635786070 0.377659552285 -1097.33045422161 -0.354096360910 -1097.71703290608 -0.386578684474 -1097.73806974447 -0.021036838394 -1097.78238509844 -0.044315353961 -1097.78723634400 -0.004851245568 -1097.78806112368 -0.000824779675 -1097.78823062159 -0.000169497914 -1097.78824190601 -0.000011284415 -1097.78824541072 -0.000003504712 -1097.78840103982 -0.000155629104 -1097.78838923544 0.000011804384 -1097.78840163152 -0.000012396085 -1097.78840199260 -0.000000361080 -1097.78840209421 -0.000000101608 -1097.78840211583 -0.000000021622 -1097.78840211667 -0.000000000832 -1097.78840211676 -0.000000000099 -1097.78840211677 -0.000000000003 -1097.78840212 21 1.094448961631e+03 -6.040747796163e+03 2.113039352113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.59438358e-01 1.33352804e-01 -3.80867360e-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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.010298022 -0.008217597 0.000511487 -0.064931393 -0.023247517 0.000470752 -0.003768735 0.010653953 -0.033410190 0.030830416 -0.003137350 0.017155884 -0.000284753 0.043733611 0.046691275 -0.014379544 0.024906878 -0.012944106 0.023672428 0.017207859 0.003272156 0.007112751 0.009926601 -0.000669621 -0.049223465 -0.001498332 0.000656628 0.007970550 0.023299339 -0.000863487 -0.020202342 0.016772529 -0.002435480 0.021580131 -0.012342831 -0.000502898 0.052102851 -0.011615211 -0.001089095 -0.031536486 -0.026777246 0.000912071 0.019964716 -0.001662161 0.002615518 -0.031143598 -0.010837162 0.000178457 0.057769640 0.003972279 0.000184317 -0.000174846 -0.012923528 0.000270785 0.011721912 0.000065787 -0.000018081 0.003968385 -0.007788484 -0.000979667 0.011510799 -0.044347281 -0.012172237 -0.015156033 -0.000433336 -0.006581757 -0.002956418 -0.005426191 0.000123848 -0.004070851 -0.005136218 0.000061203 0.000843805 0.006598583 0.001487530 0.004134298 -0.003706304 -0.000264663 -0.003527792 0.004813401 0.000600910 -0.003595154 -0.007415840 0.000024782 0.003382889 0.013958667 -0.001539513 -0.001316138 0.010603101 -0.001746805 0.064931393 0.018494021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1097.83005435479 -1097.83006808119 -0.000013726401 -1097.83006758775 0.000000493437 -1097.83006820127 -0.000000613518 -1097.83006820827 -0.000000006998 -1097.83006823974 -0.000000031477 -1097.83006824758 -0.000000007838 -1097.83006824768 -0.000000000095 -1097.83006824769 -0.000000000012 -1097.83006824768 0.000000000007 -1097.83006825 10 1.092999579005e+03 -5.991386792150e+03 2.089199560834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.864940 -18.814001 -18.808159 -18.771552 -18.766956 -18.764072 -14.039856 -14.028359 -10.045947 -10.044274 -10.016800 -10.008172 -10.002818 -9.993117 -9.992690 -9.981368 -9.954350 -9.945649 -9.944806 -9.943596 -9.939273 -9.930466 -1.051769 -1.019889 -1.019510 -0.958745 -0.940075 -0.933616 -0.894498 -0.873874 -0.823361 -0.781386 -0.743962 -0.716634 -0.709621 -0.644039 -0.638627 -0.624190 -0.612042 -0.566664 -0.561656 -0.549644 -0.526955 -0.509687 -0.496195 -0.480443 -0.461008 -0.455571 -0.447650 -0.443584 -0.442394 -0.423132 -0.415405 -0.411184 -0.406137 -0.396243 -0.391249 -0.382877 -0.373791 -0.362982 -0.360958 -0.356554 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1.777522 1.598363 1.720685 1.578879 1.731164 1.671000 1.572783 1.608254 1.475995 1.527223 1.546873 1.833681 2.175932 1.860171 1.654635 1.733560 1.704884 1.476152 1.686733 1.790896 2.026063 1.759746 2.039743 1.347454 2.149161 2.247420 1.648406 1.300877 2.369361 2.400131 1.464758 2.286896 2.486386 2.130898 1.998640 2.228585 1.679790 1.943289 1.918416 1.887589 1.700251 2.020935 2.009739 2.088734 2.384166 1.715866 1.628728 2.002664 1.695725 1.692882 2.223185 1.415353 1.535178 2.133778 1.827390 2.281830 2.019534 1.801841 2.224716 1.691504 1.905367 1.765739 1.612610 2.006610 1.345627 2.014461 1.372380 1.798052 1.754346 1.304725 1.732223 1.826997 1.822022 1.458137 1.953223 1.376421 1.790084 1.752023 1.964940 1.744182 1.623515 1.982568 1.693967 1.459797 1.804616 1.709394 1.715480 2.061965 1.805640 2.064923 2.112612 2.055216 2.292362 1.994352 1.750128 1.817616 2.007443 2.277125 2.695833 2.236422 2.240262 2.430748 2.202345 2.018945 2.492177 1.836362 2.433719 2.608519 1.874437 2.482907 2.785700 2.228775 2.460719 2.335730 2.468268 2.469611 2.474100 2.438213 2.480928 2.383724 2.795242 2.608116 2.570613 2.832577 2.149358 2.431963 2.320752 2.476440 2.484874 2.544959 2.560504 2.591468 2.673095 2.193108 2.559888 2.880203 2.592382 2.856483 2.668889 2.725520 2.588773 2.640705 2.782632 2.689316 2.881033 2.883022 2.932086 2.839406 2.774835 2.912460 2.903093 2.849622 2.787646 2.907944 3.025839 3.155503 2.923100 2.740773 2.949629 2.860781 2.886094 2.973049 2.737759 2.896288 2.995082 3.411206 3.247563 4.152950 4.775109 4.899114 5.218931 5.177464 5.242731 5.389850 57.413893 57.415458 57.400863 57.401875 57.405626 57.404590 57.403111 57.405306 57.401969 57.398502 57.400185 57.399948 57.383375 57.385622 80.071562 80.067447 105.855305 105.853017 105.842430 105.841867 105.841415 105.841509 1.092999579005D+03 PT9093.300S 2017-08-22T06:48:00.000+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 O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H -0.213423 -0.211620 -0.367532 -0.416837 -0.182984 -0.206025 0.095720 -0.646109 -0.179412 0.381923 -0.084765 0.264820 0.281789 0.155802 0.175115 -0.595638 0.013648 -0.375251 -0.329291 -0.208190 0.021499 0.089286 0.286771 0.269364 0.274903 0.248447 0.334510 0.353431 0.383498 0.386552 0.00000 -18.76407 -14.03986 -14.02836 -10.04595 -10.04427 -10.01680 -10.00817 -10.00282 -9.99312 -9.99269 -9.98137 -9.95435 -9.94565 -9.94481 -9.94360 -9.93927 -9.93047 -1.05177 -1.01989 -1.01951 -0.95874 -0.94008 -0.93362 -0.89450 -0.87387 -0.82336 -0.78139 -0.74396 -0.71663 -0.70962 -0.64404 -0.63863 -0.62419 -0.61204 -0.56666 -0.56166 -0.54964 -0.52695 -0.50969 -0.49620 -0.48044 -0.46101 -0.45557 -0.44765 -0.44358 -0.44239 -0.42313 -0.41540 -0.41118 -0.40614 -0.39624 -0.39125 -0.38288 -0.37379 -0.36298 -0.36096 -0.35655 -0.35247 -0.34553 -0.34027 -0.33773 -0.31842 -0.28760 -0.28010 -0.27206 -0.26161 -0.24320 -0.24106 -0.22665 -0.22480 -0.21738 -0.21021 -0.14660 -0.09764 -0.08646 -0.07078 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.86494 -18.81400 -18.80816 -18.77155 -18.76696 -18.76407 -14.03986 -14.02836 -10.04595 -10.04427 -10.01680 -10.00817 -10.00282 -9.99312 -9.99269 -9.98137 -9.95435 -9.94565 -9.94481 -9.94360 -9.93927 -9.93047 -1.05177 -1.01989 -1.01951 -0.95874 -0.94008 -0.93362 -0.89450 -0.87387 -0.82336 -0.78139 -0.74396 -0.71663 -0.70962 -0.64404 -0.63863 -0.62419 -0.61204 -0.56666 -0.56166 -0.54964 -0.52695 -0.50969 -0.49620 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 1.13230 0.85933 0.94806 0.90561 0.98847 1.21210 1.24206 0.14916 0.36162 0.44674 1.13255 0.85914 0.97444 0.87949 1.08775 1.28221 0.98811 0.26568 0.41305 0.37193 1.13239 0.85930 0.95968 0.89199 1.15969 1.03773 1.24253 0.36762 0.24265 0.48352 1.13238 0.85937 0.95350 0.89601 1.13481 1.06804 1.23693 0.37927 0.29543 0.48035 1.13249 0.85924 0.96520 0.87436 1.09764 1.21533 1.07299 0.30029 0.40033 0.41564 1.13256 0.85911 0.98036 0.86111 1.14004 1.19918 1.02649 0.34498 0.33982 0.31729 1.15978 0.83013 0.89121 0.79252 0.91513 1.17076 0.82378 -0.15294 0.22608 0.25222 1.15913 0.83120 0.82829 0.77722 0.98296 1.04444 1.10643 0.18033 0.24094 0.46568 1.17436 0.81383 0.76342 0.43820 0.91077 0.88705 0.78246 -0.08521 0.14719 0.21339 1.17447 0.81380 0.78094 0.30226 0.82996 0.89157 0.80310 -0.09962 -0.03775 0.19813 1.17429 0.81387 0.75997 0.39395 0.90286 0.88834 0.81698 -0.06003 0.17086 0.22465 1.17439 0.81385 0.77691 0.29037 0.79000 0.92250 0.83720 -0.06137 -0.01238 0.19942 1.17416 0.81396 0.73449 0.48054 0.89256 0.87224 0.89387 -0.17548 -0.07401 0.26285 1.17447 0.81377 0.76735 0.43371 0.88659 0.91835 0.73475 -0.06994 0.03319 0.17881 1.17433 0.81384 0.75455 0.48192 0.92328 0.88774 0.79939 -0.17932 -0.08171 0.21077 1.17426 0.81405 0.74342 0.59303 0.89433 0.95404 0.81103 0.13295 0.18177 0.24515 1.17452 0.81387 0.78648 0.32272 0.88580 0.89603 0.72763 0.06000 0.09774 0.19146 1.17435 0.81408 0.75245 0.56245 0.90901 0.94874 0.77220 0.03422 0.16545 0.23013 1.17439 0.81399 0.75517 0.57431 0.94873 0.91726 0.74273 0.15288 0.02877 0.22069 1.17441 0.81414 0.75670 0.53816 0.93321 0.92173 0.74955 0.07163 0.01169 0.23631 1.17460 0.81383 0.80097 0.24403 0.79681 0.90743 0.74372 0.07854 0.12794 0.16358 1.17462 0.81381 0.80246 0.27327 0.77274 0.90183 0.76592 0.11755 0.14968 0.13958 0.50471 0.20686 0.50915 0.22159 0.51068 0.21317 0.51361 0.24100 0.46138 0.14829 0.47576 0.17093 0.47239 0.14644 0.47305 0.14563 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 O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H -0.245452 -0.254337 -0.377083 -0.436105 -0.333530 -0.200941 0.091326 -0.616608 -0.045446 0.343151 -0.085750 0.269117 0.124827 0.128950 0.215215 -0.544029 0.043771 -0.363075 -0.328926 -0.207528 0.148571 0.088527 0.288429 0.269261 0.276157 0.245383 0.390331 0.353306 0.381172 0.381317 0.00000 1.53782889e+00 -2.99098667e-01 3.89726600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9088 -0.7602 0.9906 4.1034 -113.0844 -116.3967 -128.6047 -9.3719 -1.0606 3.0001 6.2775 2.9652 -9.2427 -9.3719 -1.0606 3.0001 111.5542 29.0672 20.9159 88.5908 47.4424 -3.9249 -5.9488 -3.3108 25.9363 -2.8967 -5598.4062 -2201.9646 -206.3298 -261.5649 7.7995 52.7844 91.2613 62.1657 50.2242 -1403.3327 -1097.9493 -482.7764 -28.9869 17.9339 -10.4199 0 -1097.8300682 5.033E-9 2.119E-5 4.6671873,2.2045565,-6.8717438,-6.9677561,-0.7885413,2.2305084 C01[X(C14H8N2O6)] 1.5378289 -0.2990987 0.3897266 @ -0.000015792 0.000016462 -0.000019763 0.000032317 0.000009212 0.000010945 -0.000012638 -0.000002635 -0.000037591 0.000034205 -0.000017043 0.000022931 -0.000034955 0.000030533 -0.000015630 0.000000627 0.000006404 -0.000002531 -0.000046887 0.000042570 -0.000019388 -0.000025896 -0.000002967 0.000002998 0.000003110 -0.000003322 -0.000002718 0.000020948 -0.000033225 0.000027666 0.000048386 -0.000015388 0.000007379 -0.000007808 -0.000001629 0.000013123 -0.000024786 -0.000022433 -0.000004503 -0.000000505 0.000022246 0.000000515 0.000007506 -0.000022686 0.000009123 0.000024538 0.000002856 0.000006887 -0.000046194 -0.000023693 -0.000016551 -0.000010953 -0.000006741 0.000000491 -0.000003306 0.000015157 -0.000003216 0.000001755 -0.000003979 -0.000000719 0.000093252 -0.000023071 0.000037798 -0.000048916 0.000022562 -0.000026163 -0.000013264 -0.000003279 -0.000001302 0.000008063 -0.000000995 0.000004506 0.000002478 -0.000006761 -0.000002449 0.000001893 -0.000002212 -0.000000353 0.000011457 0.000005941 -0.000003709 0.000009457 -0.000001139 0.000001801 -0.000005260 0.000004378 0.000019481 -0.000002833 0.000014876 -0.000009059 292.1595999999998 AuxInfo=1/0/N:20,19,18,16,15,17,12,10,13,14,11,9,22,21,8,7,2,4,6,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1,19.1,21.1/rA:30OO1OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s7;s1s9;s7;s1s11;s9;s8s13;s11;s10;s2s14s16;s12;s15;s18s19;s3s5s13;s4s6s15;s16;s18;s19;s20;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000114918 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H8N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1595999999998 0 1 AuxInfo=1/0/N:20,19,18,16,15,17,12,10,13,14,11,9,22,21,8,7,2,4,6,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1,19.1,21.1/rA:30OO1OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s7;s1s9;s7;s1s11;s9;s8s13;s11;s10;s2s14s16;s12;s15;s18s19;s3s5s13;s4s6s15;s16;s18;s19;s20;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29823.inp" -scrdir="/scratch/" chk=000114918-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 000114918 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000030 0.023164 0.005190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.087567e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.3575770525 236 560 236 77 77 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 30 30 30 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 0 292.1595999999998 AuxInfo=1/0/N:20,19,18,16,15,17,12,10,13,14,11,9,22,21,8,7,2,4,6,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1,19.1,21.1/rA:30OO1OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s7;s1s9;s7;s1s11;s9;s8s13;s11;s10;s2s14s16;s12;s15;s18s19;s3s5s13;s4s6s15;s16;s18;s19;s20;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.775233 0.000000 5.266431 6.078332 0.000000 6.067163 9.734034 5.165465 0.000000 6.185456 5.097236 2.299668 7.360327 0.000000 5.399282 8.252265 3.686460 2.323493 5.569572 0.000000 2.851233 5.554672 2.717893 4.182980 4.249049 2.952236 0.000000 5.565054 2.659877 4.240140 8.840562 2.619092 7.107572 4.889796 0.000000 2.477214 4.215741 2.928851 5.521506 3.752723 4.195834 1.345109 3.750856 0.000000 1.399515 3.630546 4.383635 6.399327 4.935587 5.318165 2.467419 4.166302 1.485742 0.000000 2.441610 6.326929 3.999491 3.679623 5.642604 3.073438 1.393819 6.100226 2.361685 2.794812 0.000000 1.404337 6.028721 5.121486 4.802786 6.494908 4.448584 2.468082 6.408821 2.806154 2.426325 1.428660 0.000000 3.778877 3.711640 2.433142 6.424465 2.427879 4.841133 2.446589 2.460155 1.455421 2.508348 3.715763 4.259257 0.000000 4.221972 2.409653 3.701055 7.807666 2.848152 6.196471 3.714302 1.351299 2.478280 2.822776 4.835184 5.065269 1.423642 0.000000 3.731488 7.747545 4.582820 2.391239 6.514443 2.465212 2.461340 7.345218 3.681750 4.229707 1.436316 2.444313 4.907891 6.139507 0.000000 2.367467 2.408884 5.205631 7.766774 5.193858 6.579397 3.739914 3.700786 2.535244 1.376305 4.167772 3.658604 2.936312 2.526704 5.600702 0.000000 3.698975 1.281165 4.987989 8.453836 4.367150 7.013073 4.276409 2.394596 2.936972 2.437554 5.066691 4.862398 2.576439 1.519095 6.481889 1.441452 0.000000 2.399934 7.173977 6.395629 5.036220 7.882907 5.202573 3.765304 7.774706 4.208677 3.687907 2.495693 1.404050 5.660250 6.425401 2.861338 4.765896 6.082934 0.000000 4.191100 8.666815 5.957190 2.781161 7.891663 3.628471 3.738200 8.559592 4.822139 5.047754 2.462267 2.786998 6.153267 7.296535 1.411974 6.372374 7.436978 2.452640 0.000000 3.682481 8.422847 6.737690 4.181392 8.491323 4.857402 4.246970 8.749577 5.035905 4.837607 2.856404 2.411727 6.469726 7.421754 2.464635 6.031171 7.272459 1.408587 1.417537 0.000000 5.053353 4.879480 1.383379 6.279862 1.277036 4.594040 2.995743 2.877009 2.588271 3.898463 4.386662 5.262427 1.474842 2.472949 5.285857 4.406388 3.895450 6.638916 6.646963 7.227163 0.000000 4.987719 8.458969 4.209487 1.413637 6.271396 1.247533 2.928135 7.598371 4.270668 5.190165 2.550768 3.829092 5.190160 6.548013 1.494522 6.539202 7.185422 4.352897 2.508809 3.820862 5.158716 0.000000 2.598645 2.695459 6.271747 8.471070 6.263539 7.424465 4.620882 4.579227 3.524542 2.156009 4.803810 3.998208 4.028526 3.524309 6.201133 1.092569 2.190296 4.857794 6.781467 6.219608 5.497527 7.283178 0.000000 2.609284 7.214463 7.253099 6.106211 8.579423 6.272224 4.631254 8.171816 4.836953 4.006340 3.473271 2.165275 6.252297 6.825746 3.954658 4.839328 6.246227 1.093736 3.457609 2.196534 7.365677 5.445842 4.683374 0.000000 5.283854 9.723226 6.582418 2.439032 8.623318 3.845620 4.614146 9.492227 5.788641 6.115141 3.445590 3.879762 7.057884 8.262764 2.159947 7.450784 8.482408 3.442067 1.092767 2.182513 7.406608 2.690480 7.873458 4.365350 0.000000 4.566787 9.339975 7.806084 4.818489 9.583356 5.768676 5.340514 9.798604 6.106305 5.810245 3.950437 3.408099 7.546536 8.462234 3.449925 6.933401 8.230032 2.170687 2.179040 1.094110 8.317554 4.685994 7.007442 2.535755 2.511533 0.000000 6.198218 3.690129 3.850317 8.740524 1.842417 6.936610 5.050574 1.031365 4.099937 4.810489 6.365694 6.878145 2.667546 2.052273 7.491521 4.560564 3.352371 8.273302 8.786034 9.130834 2.513430 7.543442 5.506501 8.775160 9.649854 10.205419 0.000000 6.006615 2.179375 5.256069 9.769428 3.593328 8.052204 5.728173 1.026657 4.503369 4.638398 6.855120 7.000329 3.350282 2.026919 8.159997 3.879809 2.445263 8.320012 9.315110 9.389039 3.899921 8.509776 4.573417 8.603979 10.285594 10.408406 1.828754 0.000000 6.261137 6.796722 0.996995 5.526261 2.324328 4.051643 3.654612 4.693112 3.908352 5.363541 4.891607 6.075563 3.264959 4.398369 5.314124 6.128849 5.785414 7.320260 6.687176 7.571353 1.936115 4.709379 7.206163 8.207174 7.209943 8.624070 4.103608 5.710382 0.000000 6.882689 10.274734 5.284536 0.995355 7.444368 2.380187 4.742641 9.158951 6.074186 7.087184 4.452066 5.670580 6.816130 8.224474 3.249408 8.432924 9.003240 5.987382 3.737707 5.149372 6.472445 1.967124 9.200682 7.065760 3.325827 5.769225 8.952729 10.124075 5.473400 0.000000 C14H8N2O6 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 0 292.1595999999998 AuxInfo=1/0/N:20,19,18,16,15,17,12,10,13,14,11,9,22,21,8,7,2,4,6,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1,19.1,21.1/rA:30OO1OOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s7;s1s9;s7;s1s11;s9;s8s13;s11;s10;s2s14s16;s12;s15;s18s19;s3s5s13;s4s6s15;s16;s18;s19;s20;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764079 0.2046841 0.1458588 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= 11026 NPrTT= 58456 LenC2= 9488 LenP2D= 31009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -1097.39449131662 -1097.37417087364 0.020320442984 -1096.84431344085 0.529857432786 -1097.26537450252 -0.421061061671 -1097.75495664076 -0.489582138239 -1097.75066637074 0.004290270021 -1097.78562086821 -0.034954497464 -1097.82861671082 -0.042995842610 -1097.82931690316 -0.000700192343 -1097.82985379735 -0.000536894189 -1097.82989855624 -0.000044758894 -1097.82990299400 -0.000004437757 -1097.83005489822 -0.000151904225 -1097.83005443239 0.000000465837 -1097.83005489097 -0.000000458583 -1097.83005494820 -0.000000057228 -1097.83005547731 -0.000000529111 -1097.83005549006 -0.000000012752 -1097.83005549077 -0.000000000708 -1097.83005549086 -0.000000000094 -1097.83005549090 -0.000000000035 -1097.83005549 21 1.092999673462e+03 -5.991386959255e+03 2.089199653249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727610. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.32D-14 1.08D-09 XBig12= 3.91D+03 5.64D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.32D-14 1.08D-09 XBig12= 2.02D+03 1.04D+01. 90 vectors produced by pass 2 Test12= 1.32D-14 1.08D-09 XBig12= 7.40D+00 2.51D-01. 90 vectors produced by pass 3 Test12= 1.32D-14 1.08D-09 XBig12= 7.06D-03 6.50D-03. 87 vectors produced by pass 4 Test12= 1.32D-14 1.08D-09 XBig12= 2.62D-06 9.74D-05. 28 vectors produced by pass 5 Test12= 1.32D-14 1.08D-09 XBig12= 3.29D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.08D-09 XBig12= 5.02D-14 3.44D-08. 1 vectors produced by pass 7 Test12= 1.32D-14 1.08D-09 XBig12= 2.36D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 479 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.349 7.846 215.913 12.490 3.003 76.604 1317.793 -16.397 444.075 65.417 17.158 129.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2516.500S 2017-08-22T06:58:45.000+02:00 -18.86494 -18.81400 -18.80816 -18.77155 -18.76695 -18.76407 -14.03985 -14.02835 -10.04594 -10.04427 -10.01680 -10.00817 -10.00282 -9.99312 -9.99269 -9.98136 -9.95435 -9.94565 -9.94481 -9.94359 -9.93927 -9.93047 -1.05177 -1.01989 -1.01951 -0.95875 -0.94007 -0.93361 -0.89450 -0.87387 -0.82336 -0.78139 -0.74396 -0.71663 -0.70962 -0.64404 -0.63863 -0.62419 -0.61204 -0.56666 -0.56165 -0.54964 -0.52695 -0.50969 -0.49619 -0.48044 -0.46101 -0.45557 -0.44765 -0.44358 -0.44239 -0.42313 -0.41540 -0.41118 -0.40614 -0.39624 -0.39125 -0.38288 -0.37379 -0.36298 -0.36096 -0.35655 -0.35248 -0.34553 -0.34027 -0.33773 -0.31842 -0.28760 -0.28010 -0.27205 -0.26161 -0.24320 -0.24105 -0.22665 -0.22480 -0.21738 -0.21021 -0.14660 -0.09764 -0.08646 -0.07078 -0.02392 -0.01420 -0.00405 0.02459 0.03757 0.04460 0.07435 0.07953 0.08487 0.10806 0.11271 0.11596 0.12411 0.13159 0.13819 0.14327 0.14838 0.15754 0.17011 0.17850 0.18297 0.19088 0.20331 0.21727 0.22260 0.22456 0.23138 0.24238 0.24634 0.25075 0.25458 0.26538 0.26842 0.27592 0.28188 0.28796 0.29415 0.30276 0.30890 0.32181 0.32693 0.33548 0.33975 0.34360 0.34703 0.35937 0.36157 0.36552 0.37240 0.37645 0.37792 0.38914 0.39529 0.39895 0.40422 0.41115 0.41296 0.42427 0.42554 0.43333 0.43791 0.46148 0.47372 0.48067 0.48657 0.49712 0.50324 0.51836 0.52042 0.54384 0.55238 0.57358 0.58686 0.58898 0.59063 0.60463 0.60897 0.61484 0.61925 0.62813 0.64507 0.65545 0.66617 0.68820 0.70136 0.71497 0.72743 0.73722 0.75095 0.76375 0.78222 0.79430 0.80073 0.81246 0.81965 0.82769 0.83269 0.85552 0.86707 0.88402 0.90142 0.90970 0.91783 0.94558 0.96021 0.97028 0.97847 0.98358 1.00436 1.01727 1.03290 1.05585 1.07879 1.10228 1.12511 1.13103 1.14926 1.15784 1.16272 1.19867 1.21776 1.24779 1.26772 1.34979 1.42479 1.44740 1.52617 1.55719 1.60565 1.68897 1.70137 1.73633 1.76591 22.21403 22.29940 22.47376 22.49631 22.51525 22.54674 22.56544 22.57381 22.61979 22.63476 22.66623 22.68273 22.74246 22.75418 31.47190 31.55674 41.44208 41.46783 41.50102 41.53256 41.54589 41.55361 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 O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H -0.245465 -0.254329 -0.377089 -0.436112 -0.333531 -0.200958 0.091288 -0.616553 -0.045369 0.343074 -0.085692 0.269113 0.124793 0.128890 0.215218 -0.544031 0.043746 -0.363083 -0.328926 -0.207532 0.148630 0.088558 0.288438 0.269264 0.276172 0.245386 0.390322 0.353299 0.381169 0.381313 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 O O O O O O N N C C C C C C C C C C C C C C -0.245465 -0.254329 0.004080 -0.054800 -0.333531 -0.200958 0.091288 0.127067 -0.045369 0.343074 -0.085692 0.269113 0.124793 0.128890 0.215218 -0.255593 0.043746 -0.093819 -0.052754 0.037854 0.148630 0.088558 0.00000 -1.51976018e+00 -3.57516810e-01 -4.11128925e-01 4.08349008e+02 7.84633617e+00 2.15913419e+02 1.24901826e+01 3.00270583e+00 7.66042830e+01 -6.8326 -0.0009 -0.0005 -0.0005 1.6616 3.4383 25.9820 44.6993 52.7776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9808 44.6955 52.7768 76.5577 96.8120 115.6576 122.6528 172.5580 187.3494 204.3159 262.0381 275.7499 298.3989 318.1308 331.1937 357.2373 371.5629 384.0011 413.3257 432.9239 438.4075 473.9252 482.2528 529.4263 541.2759 562.8460 574.1187 584.0564 593.0050 608.0088 628.9389 671.7808 681.9145 700.2123 715.4613 720.3771 750.7026 755.5157 759.6192 779.3468 810.1099 826.1147 841.4223 863.9152 873.5448 906.5864 923.8753 938.6394 983.4364 1036.9438 1053.8875 1069.7350 1145.0825 1156.2061 1164.7906 1192.2844 1205.1648 1230.7820 1266.1046 1292.4939 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