Gaussian 09 GINC-KIMIK2072 CBGUSER 000199411 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,16,14,13,15,12,11,9,10,7,5,8,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:27O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3s4;s3s5;s1s2;s8;s4s9;s5;s7;s9;s11;s10;s12s14;s13;s15s17;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27248.inp" -scrdir="/scratch/" chk=000199411.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000199411 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 8 5 6 8 6 7 19 6 10 7 11 12 9 10 13 15 14 20 16 21 17 22 16 23 18 24 25 18 26 27 1.2097 1.4302 1.4419 1.4495 1.4062 1.4252 1.0074 1.3286 1.406 1.4373 1.3893 1.391 1.4661 1.4216 1.4165 1.4211 1.4009 1.0927 1.4016 1.0861 1.3818 1.0941 1.4023 1.0905 1.3811 1.0908 1.0907 1.4151 1.0881 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 6 7 6 2 2 7 2 2 3 3 3 5 1 1 2 8 8 10 4 4 9 5 5 14 7 7 16 9 9 17 11 11 16 10 10 18 12 12 14 13 13 18 15 15 17 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 8 8 7 19 19 10 7 11 11 3 4 4 5 12 12 2 9 9 10 13 13 9 15 15 14 20 20 16 21 21 17 22 22 16 23 23 18 24 24 14 25 25 18 26 26 17 27 27 108.1724 130.4373 121.3904 108.7043 124.6721 126.6235 116.3164 107.0282 131.582 121.3898 107.8584 125.038 127.1035 108.2367 130.8072 120.9561 118.5683 129.0936 112.3381 122.3362 118.4223 119.2415 122.5808 117.7217 119.6974 117.0751 120.6535 122.2715 117.1043 121.7033 121.1925 120.415 118.4937 121.0912 121.6285 119.0115 119.36 119.631 118.6542 121.7148 121.8463 118.9162 119.2375 120.093 120.536 119.371 120.922 120.0632 119.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 8 8 5 5 6 6 7 7 19 19 6 6 19 19 10 10 6 6 2 2 11 11 2 2 7 7 3 3 5 5 1 1 2 2 8 8 13 13 8 8 10 10 4 4 9 9 5 5 20 20 7 7 21 21 9 9 22 22 11 11 23 23 10 10 24 24 13 13 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 6 6 10 10 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 7 11 7 11 3 4 3 4 1 9 1 9 2 4 2 4 5 12 5 12 2 3 9 15 3 12 3 12 14 20 14 20 16 21 16 21 10 13 10 13 4 15 4 15 17 22 17 22 18 24 18 24 16 23 16 23 14 25 14 25 18 26 18 26 12 25 12 25 17 27 17 27 15 27 15 27 -0.0023 179.9968 -179.9957 0.0035 -0.0095 179.9982 179.9846 -0.0078 -0.0013 179.9993 -179.9939 0.0067 0.0177 -179.9901 179.9188 -0.0891 -0.0193 179.9979 -179.9179 0.0993 0.0059 -179.985 -0.0041 179.9986 0.0132 179.998 -179.9861 -0.0013 -179.9985 0.0047 0.0006 -179.9963 179.9825 -0.0217 0.0016 179.9974 179.9954 -0.005 -0.0053 179.9943 0.0042 -179.9985 -179.9954 0.0019 180.0 -0.0054 -0.0004 179.9942 179.9963 -0.0006 -0.0011 -179.998 -0.0003 -179.999 179.9965 -0.0022 -0.0014 179.9979 -179.9971 0.0021 -0.0018 179.9967 -179.9963 0.0022 0.0007 -179.9986 179.9994 0.0001 -0.0011 -179.9972 179.9956 -0.0004 0.0026 179.9987 -179.9959 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7188 LenP2D= 24346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.59D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01129 0.01179 0.01251 0.01472 0.01558 0.01609 0.01634 0.01648 0.01763 0.01781 0.01797 0.01955 0.01999 0.02012 0.02063 0.02069 0.02077 0.02095 0.02111 0.02142 0.02149 0.02152 0.02163 0.02214 0.14831 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16039 0.16112 0.21112 0.22003 0.22017 0.22586 0.22942 0.23905 0.24564 0.24614 0.25000 0.25010 0.25117 0.25878 0.30958 0.34330 0.34371 0.34542 0.34636 0.34731 0.34740 0.34767 0.35045 0.35282 0.35975 0.36692 0.38575 0.39455 0.40234 0.41844 0.42119 0.42261 0.42999 0.43401 0.43694 0.43940 0.45919 0.46430 0.46594 0.47195 0.47425 0.49485 0.58759 0.80792 RFO step: Lambda=-2.03259072D-06. 1 2 0.00029180 0.00000024 0.00000014 0.00000009 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 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 D73 D74 D75 D76 2.39250 2.68610 2.68078 2.70720 2.63290 2.66297 1.92243 2.49331 2.65684 2.70031 2.65607 2.65546 2.78573 2.72712 2.68687 2.69162 2.67650 2.06224 2.67647 2.06791 2.64983 2.06958 2.68122 2.06879 2.65081 2.06763 2.06950 2.69380 2.06905 2.07064 1.91057 2.24759 2.12503 1.92622 2.13233 2.22464 2.00836 1.85912 2.29985 2.12421 1.85676 2.21303 2.21339 1.87211 2.29439 2.11669 2.10386 2.21623 1.96309 2.11329 2.07626 2.09364 2.14357 2.06777 2.07185 2.04095 2.10376 2.13848 2.04475 2.12460 2.11384 2.10168 2.05780 2.12371 2.11978 2.07916 2.08425 2.10268 2.05553 2.12497 2.12000 2.07883 2.08436 2.09008 2.09858 2.09452 2.10644 2.08816 2.08858 0.00001 3.14158 3.14159 -0.00002 -0.00004 3.14157 3.14156 -0.00001 -0.00004 -3.14155 3.14154 0.00003 0.00006 -3.14155 3.14137 -0.00024 -0.00005 -3.14159 -3.14135 0.00030 -0.00002 -3.14159 0.00003 -3.14155 0.00003 3.14157 -3.14155 -0.00001 -3.14158 0.00001 -0.00001 3.14158 3.14155 -0.00004 0.00002 -3.14157 -3.14153 0.00006 -0.00003 3.14156 0.00000 3.14158 -3.14159 -0.00001 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14157 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 -0.00006 0.00028 0.00046 -0.00043 0.00004 0.00017 -0.00011 -0.00014 0.00015 -0.00010 -0.00029 -0.00014 0.00004 -0.00009 -0.00006 -0.00002 -0.00008 0.00009 -0.00007 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0.00000 0.00000 0.00001 0.00000 0.00001 2.39285 2.68685 2.68200 2.70555 2.63303 2.66328 1.92220 2.49309 2.65720 2.70001 2.65544 2.65517 2.78578 2.72702 2.68663 2.69151 2.67630 2.06248 2.67629 2.06784 2.64983 2.06954 2.68100 2.06870 2.65088 2.06746 2.06942 2.69337 2.06894 2.07064 1.90991 2.24850 2.12477 1.92599 2.13246 2.22474 2.00906 1.85936 2.29928 2.12454 1.85705 2.21244 2.21369 1.87246 2.29438 2.11635 2.10393 2.21527 1.96399 2.11306 2.07682 2.09331 2.14305 2.06783 2.07231 2.04102 2.10306 2.13910 2.04486 2.12434 2.11398 2.10176 2.05787 2.12355 2.11950 2.07935 2.08433 2.10228 2.05646 2.12444 2.12010 2.07884 2.08424 2.09016 2.09850 2.09453 2.10655 2.08811 2.08853 -0.00001 3.14158 3.14157 -0.00002 0.00001 -3.14158 -3.14157 0.00002 0.00015 3.14152 -3.14145 -0.00008 0.00000 3.14159 3.14147 -0.00012 0.00000 -3.14158 -3.14147 0.00014 0.00003 -3.14156 -0.00001 3.14155 0.00001 3.14159 -3.14158 -0.00001 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14158 3.14145 -0.00016 0.00010 -3.14151 -0.00006 3.14157 3.14155 -0.00001 -3.14157 0.00001 0.00001 3.14159 -3.14156 0.00002 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000086 0.001653 0.000292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.894125e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 5 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 8 5 6 8 6 7 19 6 10 7 11 12 9 10 13 15 14 20 16 21 17 22 16 23 18 24 25 18 26 27 1.2661 1.4214 1.4186 1.4326 1.3933 1.4092 1.0173 1.3194 1.4059 1.4289 1.4055 1.4052 1.4741 1.4431 1.4218 1.4243 1.4163 1.0913 1.4163 1.0943 1.4022 1.0952 1.4188 1.0948 1.4027 1.0941 1.0951 1.4255 1.0949 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 5 6 6 6 7 6 2 2 7 2 2 3 3 3 5 1 1 2 8 8 10 4 4 9 5 5 14 7 7 16 9 9 17 11 11 16 10 10 18 12 12 14 13 13 18 15 15 17 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 8 8 7 19 19 10 7 11 11 3 4 4 5 12 12 2 9 9 10 13 13 9 15 15 14 20 20 16 21 21 17 22 22 16 23 23 18 24 24 14 25 25 18 26 26 17 27 27 109.4676 128.7773 121.7552 110.3641 122.1733 127.4626 115.0706 106.5197 131.7719 121.7083 106.3848 126.797 126.8182 107.2638 131.4586 121.2775 120.5423 126.9807 112.477 121.0826 118.9608 119.9566 122.8176 118.4743 118.7081 116.9377 120.5363 122.526 117.1553 121.7304 121.1142 120.4174 117.903 121.6796 121.4542 119.1268 119.419 120.4749 117.7733 121.7518 121.4669 119.1081 119.4249 119.7529 120.2399 120.0072 120.6901 119.643 119.6668 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 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 6 6 8 8 5 5 8 8 5 5 6 6 7 7 19 19 6 6 19 19 10 10 6 6 2 2 11 11 2 2 7 7 3 3 5 5 1 1 2 2 8 8 13 13 8 8 10 10 4 4 9 9 5 5 20 20 7 7 21 21 9 9 22 22 11 11 23 23 10 10 24 24 13 13 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 6 6 10 10 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 7 11 7 11 3 4 3 4 1 9 1 9 2 4 2 4 5 12 5 12 2 3 9 15 3 12 3 12 14 20 14 20 16 21 16 21 10 13 10 13 4 15 4 15 17 22 17 22 18 24 18 24 16 23 16 23 14 25 14 25 18 26 18 26 12 25 12 25 17 27 17 27 15 27 15 0.0005 179.9996 179.9998 -0.0011 -0.0023 -180.0013 -180.0017 -0.0007 -0.0022 180.0026 -180.003 0.0019 0.0032 180.0022 179.9874 -0.0136 -0.003 -179.9999 -179.9861 0.017 -0.0011 -179.9999 0.0015 180.0022 0.0015 179.9988 -179.9977 -0.0004 -179.9994 0.0004 -0.0005 -180.0007 179.9976 -0.0021 0.001 -179.9986 180.0038 0.0034 -0.0014 -180.0018 -0.0002 179.9991 180.0001 -0.0005 -179.9994 0.0006 0.0002 180.0003 -180.0002 -0.0002 0.0004 180.0005 0.0007 -179.9995 -179.9991 0.0007 -0.0008 179.9996 179.9988 -0.0008 0.0002 180.0 -179.9999 0.0 0.0 -180.0004 180.0002 -0.0002 0.0 180.0002 -180.0 0.0001 -0.0003 -180.0005 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:17,18,16,14,13,15,12,11,9,10,7,5,8,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:27O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3s4;s3s5;s1s2;s8;s4s9;s5;s7;s9;s11;s10;s12s14;s13;s15s17;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289425 0.000000 4.587907 2.302162 0.000000 4.168878 2.458430 2.448814 0.000000 2.955760 1.430239 2.319256 3.607322 0.000000 3.603055 1.441876 1.406193 1.328609 2.326136 0.000000 4.309224 2.305506 1.425165 3.592564 1.437290 2.300829 0.000000 1.209742 1.449464 3.679857 2.963407 2.614535 2.521332 3.732187 0.000000 2.418601 2.421907 4.149793 2.480016 3.819247 2.760542 4.647720 1.466073 0.000000 3.676402 2.780880 3.676160 1.405998 4.177847 2.323430 4.579954 2.529819 1.421617 0.000000 3.098129 2.571663 3.639443 4.939974 1.389335 3.695334 2.465001 3.293094 4.702329 5.337457 0.000000 5.411716 3.628944 2.560708 4.922648 2.461225 3.666686 1.391040 5.006048 6.015858 5.965447 2.876469 0.000000 2.919298 3.732579 5.566282 3.755092 5.058984 4.175306 6.012665 2.476428 1.416495 2.448432 5.743544 7.359998 0.000000 4.489266 3.771888 4.177608 5.954287 2.380019 4.639768 2.775658 4.667176 6.042366 6.547364 1.400889 2.450497 7.131525 0.000000 4.872683 4.202014 4.863790 2.419801 5.594290 3.612767 5.910112 3.818902 2.458140 1.421142 6.755999 7.279076 2.817625 7.966960 0.000000 5.453409 4.172619 3.765559 5.945853 2.768969 4.627142 2.382428 5.357176 6.584591 6.805142 2.447305 1.401574 7.820894 1.402300 8.187184 0.000000 4.298797 4.850069 6.380865 4.216146 6.243547 4.977936 7.043054 3.751439 2.428534 2.810932 7.044286 8.423194 1.381831 8.415716 2.432741 9.011141 0.000000 5.106023 5.032919 6.079398 3.685771 6.462763 4.745225 6.993131 4.273988 2.808465 2.422339 7.476100 8.381736 2.423369 8.778291 1.381062 9.167160 1.415060 0.000000 5.561383 3.272200 1.007376 2.790351 3.294635 2.145668 2.181472 4.596287 4.880712 4.162038 4.567107 2.945344 6.284753 4.941994 5.161045 4.297760 6.956615 6.469630 0.000000 2.530273 2.898597 4.479406 5.357011 2.161558 4.242082 3.458202 3.116081 4.582150 5.477898 1.092720 3.969146 5.399873 2.188879 6.858395 3.447093 6.760541 7.389501 5.455096 0.000000 6.409311 4.472960 2.897330 5.346098 3.456483 4.212726 2.168569 5.899510 6.776153 6.534042 3.962570 1.086146 8.160459 3.436206 7.759948 2.172781 9.135708 8.952701 2.906015 5.055266 0.000000 2.610410 4.081289 6.161470 4.637900 5.244887 4.827870 6.382366 2.656569 2.163881 3.432404 5.673207 7.661323 1.094149 7.073193 3.911702 7.933293 2.160589 3.424546 6.972856 5.132690 8.550916 0.000000 5.023042 4.698374 5.267106 6.975844 3.371063 5.676012 3.865913 5.412691 6.843837 7.476654 2.152574 3.427505 7.822322 1.090529 8.897253 2.157606 9.151749 9.626732 6.028432 2.513393 4.322987 7.633059 0.000000 5.813454 4.818753 4.989555 2.614081 6.129576 3.934703 6.204491 4.692817 3.437981 2.167047 7.388205 7.517469 3.908278 8.505555 1.090775 8.559271 3.431994 2.163551 5.071949 7.617339 7.855730 5.002281 9.491399 0.000000 6.490050 5.262022 4.688849 6.964081 3.859392 5.658658 3.372947 6.441094 7.675206 7.872527 3.424356 2.152289 8.908242 2.156418 9.243624 1.090691 10.101833 10.246167 5.085907 4.336689 2.491618 9.000449 2.469709 9.577081 0.000000 4.979629 5.829033 7.452533 5.303747 7.190224 6.047277 8.064815 4.625146 3.419359 3.898859 7.889596 9.435217 2.149697 9.279990 3.408336 9.957411 1.088075 2.167170 8.042770 7.499763 10.178614 2.499682 9.952643 4.320859 11.046525 0.000000 6.175969 6.099668 7.002900 4.564842 7.527195 5.715693 7.994044 5.365152 3.899903 3.416469 8.562474 9.376119 3.402792 9.856128 2.146937 10.209481 2.166197 1.091592 7.301861 8.480256 9.895586 4.316089 10.714002 2.501367 11.282710 2.478190 0.000000 1.2497887 0.2702138 0.2221774 -10.01867 -9.97225 -9.96628 -9.95309 -9.92454 -9.92123 -9.91852 -9.91840 -9.91366 -9.91247 -9.91074 -9.90624 -9.90603 -0.99739 -0.95992 -0.87077 -0.84984 -0.79397 -0.78029 -0.71430 -0.69954 -0.69161 -0.67825 -0.63359 -0.60079 -0.58607 -0.55785 -0.54317 -0.51876 -0.51019 -0.49785 -0.47869 -0.44703 -0.44143 -0.43028 -0.42031 -0.41056 -0.40782 -0.39827 -0.38629 -0.38057 -0.37336 -0.35345 -0.34084 -0.32972 -0.32951 -0.32617 -0.31838 -0.29993 -0.28244 -0.23808 -0.23468 -0.23114 -0.22935 -0.22795 -0.18690 -0.07929 -0.06054 -0.03679 -0.03448 -0.00729 0.03292 0.04451 0.07645 0.09679 0.09904 0.11371 0.11981 0.12834 0.13043 0.13069 0.14075 0.14587 0.15200 0.15539 0.15949 0.16830 0.18671 0.19786 0.20580 0.21352 0.22192 0.23153 0.24607 0.24778 0.26327 0.26570 0.26784 0.27307 0.28371 0.28593 0.29876 0.30689 0.30993 0.31481 0.32379 0.32706 0.33648 0.33672 0.35033 0.35250 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0.000000 4.590230 2.251385 0.000000 4.230782 2.448573 2.425964 0.000000 2.966246 1.421421 2.285354 3.597303 0.000000 3.638879 1.418607 1.393269 1.319401 2.318822 0.000000 4.320498 2.284161 1.409181 3.578240 1.428940 2.300747 0.000000 1.266055 1.432587 3.620685 2.967267 2.573598 2.490761 3.689101 0.000000 2.453851 2.416646 4.119822 2.501707 3.799156 2.747200 4.629880 1.474145 0.000000 3.733020 2.768284 3.642755 1.405940 4.159756 2.299899 4.558707 2.540146 1.443129 0.000000 3.074761 2.580265 3.625696 4.944683 1.405532 3.701850 2.475606 3.255685 4.682592 5.330249 0.000000 5.427716 3.624915 2.565637 4.918882 2.470118 3.680137 1.405209 4.976948 6.012103 5.957613 2.897248 0.000000 2.933441 3.733539 5.541539 3.784490 5.040225 4.167541 5.997406 2.494895 1.421830 2.480608 5.717523 7.357970 0.000000 4.478573 3.789421 4.181879 5.969950 2.405249 4.661571 2.798604 4.644161 6.039016 6.553693 1.416344 2.473276 7.122111 0.000000 4.917622 4.192586 4.850034 2.432060 5.581051 3.602738 5.900051 3.827742 2.467003 1.424346 6.750086 7.282425 2.837345 7.977469 0.000000 5.463897 4.187289 3.777985 5.959403 2.793782 4.653041 2.407759 5.339188 6.590277 6.813046 2.473136 1.416328 7.824802 1.418843 8.203457 0.000000 4.334290 4.866941 6.378787 4.258032 6.245395 4.987344 7.048913 3.787141 2.450855 2.852687 7.041486 8.443016 1.402231 8.430181 2.457829 9.038492 0.000000 5.153119 5.044375 6.082438 3.721717 6.465773 4.754005 7.000873 4.303461 2.829538 2.454195 7.480544 8.403580 2.445857 8.800525 1.402747 9.199331 1.425497 0.000000 5.568288 3.223432 1.017304 2.732630 3.275698 2.117915 2.182799 4.536697 4.839462 4.103155 4.572051 2.968488 6.249503 4.968759 5.119820 4.331988 6.937594 6.449229 0.000000 2.485387 2.909385 4.457112 5.357798 2.173723 4.240049 3.463567 3.080399 4.553890 5.466263 1.091289 3.988399 5.361943 2.204330 6.843095 3.473563 6.744688 7.381591 5.448991 0.000000 6.435461 4.471050 2.916407 5.341348 3.470395 4.230365 2.188496 5.876335 6.778240 6.527380 3.991524 1.094291 8.165723 3.467210 7.766141 2.192086 9.161759 8.979104 2.941338 5.082689 0.000000 2.594231 4.074718 6.121357 4.659752 5.212115 4.810029 6.351807 2.667643 2.162968 3.459649 5.626786 7.642296 1.095174 7.041787 3.932171 7.917238 2.186012 3.451838 6.927367 5.074626 8.540232 0.000000 5.005830 4.722632 5.275215 6.996006 3.401227 5.700905 3.893181 5.395859 6.842466 7.487276 2.171168 3.455518 7.812287 1.094757 8.910101 2.176588 9.165238 9.649421 6.060327 2.536237 4.359938 7.599998 0.000000 5.861829 4.806454 4.981495 2.618219 6.116929 3.926137 6.195270 4.698811 3.448652 2.162937 7.385793 7.520348 3.931290 8.518974 1.094143 8.576334 3.460099 2.186368 5.031286 7.605887 7.859924 5.025910 9.507635 0.000000 6.502748 5.280764 4.709425 6.980497 3.888757 5.688969 3.403188 6.427942 7.685332 7.884113 3.455819 2.171260 8.916445 2.176963 9.264160 1.095135 10.133625 10.282915 5.130130 4.370919 2.514616 8.988299 2.494600 9.598180 0.000000 5.006099 5.849632 7.454376 5.352694 7.193066 6.061315 8.072833 4.664273 3.444617 3.947530 7.883459 9.456668 2.170589 9.290754 3.445623 9.983781 1.094893 2.189050 8.029786 7.479001 10.207618 2.528833 9.960511 4.363502 11.077146 0.000000 6.228494 6.111826 7.006697 4.595955 7.531743 5.723696 8.001841 5.399125 3.925262 3.444593 8.570232 9.397724 3.435406 9.881225 2.165355 10.242954 2.186067 1.095736 7.279097 8.476780 9.920386 4.358020 10.740161 2.520571 11.320616 2.515406 0.000000 1.2354190 0.2701672 0.2216875 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7190 LenP2D= 24327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -777.064349212789 -776.741563611419 0.322785601370 -777.320923969777 -0.579360358359 -777.381486798927 -0.060562829150 -777.395311407396 -0.013824608469 -777.403025104858 -0.007713697462 -777.403878498319 -0.000853393461 -777.403936234854 -0.000057736535 -777.403946760318 -0.000010525463 -777.404053447683 -0.000106687366 -777.404053439034 0.000000008650 -777.404053676817 -0.000000237784 -777.404053773422 -0.000000096605 -777.404053793559 -0.000000020137 -777.404053794940 -0.000000001381 -777.404053794955 -0.000000000015 -777.404053794968 -0.000000000013 -777.404053794983 -0.000000000015 -777.404053795 18 7.741061602481e+02 -4.192214536908e+03 1.449505732363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.49527363e-01 -9.87236644e-01 -1.05978844e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012566267 0.078791617 0.000014181 -0.004984062 -0.026687593 0.000004740 0.001503419 0.031908603 -0.000035438 -0.011921201 -0.001839567 0.000005604 0.014149345 -0.014496082 -0.000001668 0.009987232 0.003110764 0.000010706 0.018095577 -0.001808177 0.000023880 -0.000318027 -0.071802506 -0.000016646 0.002881218 0.008335712 0.000004375 -0.009785364 -0.014269692 -0.000011248 0.006751956 0.013136016 -0.000002521 -0.000484662 -0.006972766 -0.000009327 -0.009503255 0.010904540 -0.000003339 -0.007817669 0.009013678 0.000000477 -0.009011717 -0.007898022 -0.000003212 -0.012526810 -0.000717522 -0.000002736 0.012430847 0.001048881 0.000001300 0.015030567 0.002115182 -0.000002300 0.002242000 -0.008595605 0.000007644 -0.000202567 -0.000799643 0.000003081 -0.002372907 -0.004997283 0.000003434 -0.001071870 0.000700615 0.000003904 -0.001899578 0.002211177 0.000000910 -0.001403835 -0.001885724 0.000001235 -0.003111715 -0.000194706 0.000000347 0.003383630 0.003311656 0.000001280 0.002525714 -0.001623553 0.000001336 0.078791617 0.014109362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.412465758603 -777.412475972566 -0.000010213963 -777.412429601235 0.000046371332 -777.412517657121 -0.000088055886 -777.412520215067 -0.000002557946 -777.412520368012 -0.000000152944 -777.412520402910 -0.000000034898 -777.412520405079 -0.000000002168 -777.412520405256 -0.000000000177 -777.412520405314 -0.000000000058 -777.412520405310 0.000000000003 -777.412520405 11 7.736869512130e+02 -4.185693192053e+03 1.446453987466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747576 -14.081585 -14.070630 -14.004667 -10.029013 -10.018834 -9.974432 -9.967872 -9.956250 -9.929031 -9.925292 -9.923338 -9.922182 -9.917983 -9.917196 -9.913795 -9.911129 -9.909423 -0.989611 -0.948733 -0.876635 -0.856626 -0.790073 -0.776118 -0.713475 -0.699581 -0.689485 -0.677413 -0.638341 -0.600600 -0.589414 -0.560665 -0.542943 -0.519066 -0.508446 -0.498495 -0.482687 -0.448337 -0.447557 -0.426828 -0.418493 -0.411159 -0.407753 -0.396940 -0.384982 -0.374297 -0.367065 -0.352002 -0.342440 -0.330775 -0.327850 -0.326295 -0.319072 -0.297896 -0.281636 -0.236390 -0.235935 -0.234281 -0.229627 -0.221012 -0.188419 -0.084116 -0.064030 -0.040436 -0.036335 -0.011559 0.028921 0.043403 0.077471 0.093236 0.096158 0.111927 0.115456 0.123131 0.126645 0.129206 0.138472 0.144578 0.148492 0.155091 0.161639 0.167517 0.185229 0.194906 0.203814 0.213089 0.220961 0.230263 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41.560372 29.117279 22.043195 22.044178 22.045583 15.955838 15.955923 15.954042 15.953641 15.954823 15.955172 15.952383 15.956453 15.954669 15.956141 15.955934 15.954348 15.955773 15.954181 1.898219 2.434591 1.904822 2.166709 1.562015 1.606795 1.688289 1.708083 1.719363 1.724372 1.633191 1.671310 1.625368 1.676946 1.598989 1.595272 1.379551 1.493189 1.612158 1.169471 1.559303 1.367365 1.447859 1.424182 1.277971 1.486010 1.267683 1.234771 2.287656 1.281294 1.448446 1.420707 1.051102 1.498212 1.438320 1.578496 1.313436 1.925037 1.253828 1.391201 1.336136 2.413653 1.652551 1.707120 1.599398 1.568598 1.588092 1.851338 1.958748 1.483385 1.477950 1.849012 1.601987 1.594737 1.405581 2.023699 1.487050 1.505657 1.366059 1.723613 1.419757 1.474334 1.829113 1.967576 1.571028 1.536570 1.897342 1.419377 1.188074 1.266983 1.451758 1.503875 1.543644 1.410140 1.272818 1.553994 1.907455 1.283296 1.326496 1.430492 1.779730 2.158273 1.347632 1.765554 1.779031 1.366649 1.863136 1.398865 1.746490 2.003107 1.988593 1.964550 1.453741 1.854573 1.499973 1.822012 1.513479 1.979112 2.289960 2.300162 2.167136 1.543497 2.234393 1.496635 2.362396 2.201511 1.550830 2.490420 2.767488 2.881072 1.556800 2.166270 2.091748 1.946239 2.036813 2.607102 2.240908 2.109874 2.241376 3.392194 2.395177 2.678631 2.530213 2.819043 2.314638 2.290701 2.537344 2.482410 2.556928 2.573447 2.757601 2.529830 2.677453 2.697703 2.687474 2.755248 2.754403 2.992903 2.926888 2.926058 2.875186 2.876827 2.952195 2.821626 2.861708 2.927845 2.838832 2.772045 2.828010 2.633155 2.899071 2.652662 2.795114 2.698921 2.775545 2.892544 3.714440 3.792857 3.311174 3.021779 4.069271 5.187217 57.409776 57.409798 57.400810 57.407910 57.408576 57.405509 57.402451 57.404971 57.396829 57.396522 57.397542 57.396072 57.382299 57.381073 80.071150 80.075187 80.068271 105.843494 7.736869512130D+02 PT909.100S Thu Nov 2 11:30:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 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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 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 N 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 H 1S|2S|20 H 1S|2S|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 1.13251 0.85918 0.97216 0.86561 1.30190 1.04202 1.03364 0.43127 0.22885 0.38236 1.15921 0.83091 0.82960 0.73814 0.98429 0.98310 1.12479 0.14886 0.09498 0.43102 1.15906 0.83118 0.82008 0.74627 0.95821 1.00159 1.18126 0.08208 0.18353 0.45932 1.15965 0.83041 0.87575 0.74188 0.90263 1.11935 0.93761 -0.12481 0.27046 0.30673 1.17428 0.81398 0.76020 0.31876 0.79790 0.95488 0.85539 -0.10153 -0.07923 0.21197 1.17433 0.81427 0.77876 0.21728 0.90077 0.81347 0.84598 -0.03889 0.24417 0.17905 1.17431 0.81399 0.76130 0.30323 0.91421 0.85344 0.83424 -0.11155 -0.01341 0.20619 1.17450 0.81386 0.78746 0.21517 0.89044 0.84607 0.76266 0.14766 0.08104 0.17172 1.17427 0.81386 0.74662 0.47796 0.90248 0.90852 0.82214 -0.01328 -0.20871 0.25374 1.17439 0.81388 0.76394 0.40022 0.90308 0.88868 0.78133 -0.08976 0.03405 0.21839 1.17436 0.81406 0.75244 0.55778 0.91721 0.94556 0.75895 0.03138 0.17166 0.22289 1.17431 0.81416 0.74506 0.54509 0.89619 0.94104 0.79938 0.03990 0.15892 0.25369 1.17439 0.81400 0.75511 0.56325 0.91618 0.95671 0.73501 0.01546 0.16851 0.22007 1.17440 0.81416 0.75300 0.53755 0.91416 0.92719 0.76594 0.02232 0.06047 0.25352 1.17437 0.81404 0.75355 0.54643 0.90686 0.94872 0.76259 0.03887 0.18049 0.23689 1.17442 0.81416 0.75609 0.52750 0.93962 0.90428 0.75619 0.13603 -0.04310 0.24538 1.17439 0.81416 0.75266 0.53907 0.93348 0.91565 0.76205 0.08883 0.02194 0.24867 1.17444 0.81412 0.75885 0.52697 0.94199 0.91718 0.73694 0.12858 -0.03243 0.24229 0.48456 0.17935 0.50663 0.19164 0.51353 0.24608 0.51039 0.22153 0.51443 0.25301 0.51279 0.22810 0.51498 0.25403 0.51528 0.25180 0.51550 0.25292 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.249505 -0.324897 -0.422584 -0.019663 0.293403 0.070809 0.264045 0.109417 0.122404 0.111794 -0.346289 -0.367747 -0.318693 -0.222705 -0.362814 -0.210581 -0.250906 -0.208947 0.336085 0.301736 0.240390 0.268082 0.232568 0.259108 0.230991 0.232922 0.231577 0.00000 -7.67346506e-01 -1.10462176e+00 -3.19835505e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9504 -2.8077 -0.0008 3.4186 -78.9383 -99.4519 -108.5212 5.3232 0.0025 0.0040 16.6989 -3.8148 -12.8841 5.3232 0.0025 0.0040 5.8698 -33.0144 0.1377 -24.2687 -1.6326 0.0300 1.6369 -0.1221 0.0329 -0.0073 -4337.7466 -1086.1579 -115.6250 14.9226 -0.0363 61.9012 -0.0409 -0.0592 -0.0885 -892.1861 -989.7892 -224.8677 0.0190 0.0066 7.6984 0 -777.4125204 4.125E-9 2.048E-4 12.4151903,-2.8361926,-9.5789976,3.9576677,0.0018507,0.0029828 C01 [X(C14H9N3O1)] -0.7673465 -1.1046218 -0.0003198 @ 0.000090602 -0.000042495 0.000004383 0.000529532 0.001090443 0.000002030 0.000090961 -0.000302465 -0.000007555 -0.000236942 0.000182618 -0.000001361 -0.000601863 -0.000034407 0.000001062 0.000057592 -0.000650870 0.000003498 -0.000120198 0.000158900 0.000003437 -0.000389805 -0.000503623 -0.000010433 -0.000001682 0.000120770 0.000003135 0.000353906 0.000252728 -0.000000561 -0.000001976 -0.000295316 -0.000000226 0.000058530 0.000110556 -0.000000809 -0.000010062 -0.000111206 0.000000585 -0.000022622 -0.000021468 -0.000000089 -0.000163014 -0.000221386 0.000000309 0.000098253 0.000015991 -0.000000146 0.000034516 -0.000100144 -0.000000263 -0.000034325 0.000162407 -0.000000052 -0.000026555 0.000109559 0.000003551 0.000116661 0.000039790 -0.000000390 0.000036289 0.000010949 -0.000000304 0.000027535 -0.000008391 -0.000000195 0.000014701 -0.000029923 0.000000158 0.000094950 0.000072441 0.000000077 0.000026874 0.000010653 0.000000041 -0.000027871 -0.000025883 -0.000000054 0.000006013 0.000009771 0.000000174 226.1692999999999 AuxInfo=1/0/N:17,18,16,14,13,15,12,11,9,10,7,5,8,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:27O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3s4;s3s5;s1s2;s8;s4s9;s5;s7;s9;s11;s10;s12s14;s13;s15s17;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000199411 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,16,14,13,15,12,11,9,10,7,5,8,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:27O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3s4;s3s5;s1s2;s8;s4s9;s5;s7;s9;s11;s10;s12s14;s13;s15s17;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27669.inp" -scrdir="/scratch/" chk=000199411-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199411 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001083 0.000205 0.002159 0.000584 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.718363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.1397019832 198 468 198 61 61 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 27 27 27 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,16,14,13,15,12,11,9,10,7,5,8,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:27O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3s4;s3s5;s1s2;s8;s4s9;s5;s7;s9;s11;s10;s12s14;s13;s15s17;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344907 0.000000 4.590230 2.251385 0.000000 4.230783 2.448574 2.425964 0.000000 2.966245 1.421421 2.285354 3.597303 0.000000 3.638879 1.418607 1.393269 1.319401 2.318822 0.000000 4.320498 2.284160 1.409181 3.578240 1.428940 2.300746 0.000000 1.266055 1.432588 3.620685 2.967267 2.573597 2.490762 3.689101 0.000000 2.453851 2.416646 4.119822 2.501707 3.799155 2.747199 4.629879 1.474144 0.000000 3.733020 2.768284 3.642754 1.405939 4.159755 2.299899 4.558707 2.540146 1.443129 0.000000 3.074761 2.580264 3.625696 4.944683 1.405531 3.701850 2.475605 3.255685 4.682591 5.330248 0.000000 5.427716 3.624915 2.565637 4.918882 2.470119 3.680137 1.405209 4.976949 6.012103 5.957612 2.897248 0.000000 2.933442 3.733540 5.541539 3.784490 5.040225 4.167541 5.997406 2.494895 1.421831 2.480608 5.717523 7.357970 0.000000 4.478572 3.789421 4.181879 5.969950 2.405249 4.661571 2.798604 4.644161 6.039015 6.553693 1.416344 2.473276 7.122111 0.000000 4.917623 4.192586 4.850034 2.432060 5.581051 3.602738 5.900051 3.827742 2.467004 1.424347 6.750086 7.282425 2.837346 7.977469 0.000000 5.463897 4.187289 3.777985 5.959403 2.793782 4.653041 2.407759 5.339189 6.590277 6.813046 2.473136 1.416327 7.824802 1.418844 8.203457 0.000000 4.334291 4.866942 6.378787 4.258033 6.245395 4.987345 7.048913 3.787141 2.450855 2.852688 7.041486 8.443016 1.402231 8.430181 2.457829 9.038493 0.000000 5.153119 5.044375 6.082438 3.721717 6.465772 4.754005 7.000873 4.303461 2.829538 2.454196 7.480544 8.403580 2.445858 8.800525 1.402747 9.199331 1.425498 0.000000 5.568288 3.223432 1.017304 2.732630 3.275698 2.117915 2.182799 4.536698 4.839462 4.103155 4.572050 2.968488 6.249503 4.968759 5.119820 4.331987 6.937595 6.449229 0.000000 2.485387 2.909385 4.457112 5.357798 2.173723 4.240049 3.463567 3.080399 4.553889 5.466262 1.091289 3.988399 5.361942 2.204330 6.843095 3.473563 6.744688 7.381591 5.448991 0.000000 6.435461 4.471049 2.916407 5.341348 3.470395 4.230365 2.188496 5.876335 6.778240 6.527380 3.991523 1.094290 8.165723 3.467210 7.766141 2.192085 9.161760 8.979104 2.941338 5.082689 0.000000 2.594232 4.074719 6.121357 4.659752 5.212115 4.810029 6.351807 2.667643 2.162968 3.459649 5.626787 7.642296 1.095174 7.041787 3.932170 7.917239 2.186011 3.451838 6.927367 5.074626 8.540232 0.000000 5.005829 4.722631 5.275214 6.996006 3.401227 5.700905 3.893181 5.395859 6.842465 7.487276 2.171168 3.455517 7.812287 1.094757 8.910101 2.176588 9.165238 9.649421 6.060327 2.536237 4.359937 7.599999 0.000000 5.861830 4.806455 4.981496 2.618220 6.116929 3.926138 6.195270 4.698811 3.448652 2.162937 7.385793 7.520348 3.931290 8.518974 1.094143 8.576334 3.460100 2.186367 5.031287 7.605887 7.859925 5.025910 9.507635 0.000000 6.502748 5.280764 4.709425 6.980497 3.888757 5.688969 3.403188 6.427943 7.685332 7.884113 3.455820 2.171260 8.916445 2.176964 9.264160 1.095135 10.133626 10.282916 5.130130 4.370919 2.514616 8.988299 2.494600 9.598180 0.000000 5.006100 5.849633 7.454377 5.352695 7.193066 6.061316 8.072833 4.664273 3.444618 3.947530 7.883460 9.456668 2.170590 9.290754 3.445623 9.983782 1.094893 2.189050 8.029787 7.479002 10.207619 2.528833 9.960511 4.363502 11.077146 0.000000 6.228494 6.111826 7.006697 4.595954 7.531743 5.723696 8.001841 5.399125 3.925262 3.444594 8.570232 9.397724 3.435406 9.881225 2.165355 10.242954 2.186068 1.095736 7.279097 8.476780 9.920386 4.358020 10.740161 2.520570 11.320616 2.515407 0.000000 C14H9N3O 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,16,14,13,15,12,11,9,10,7,5,8,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:27O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s2s3s4;s3s5;s1s2;s8;s4s9;s5;s7;s9;s11;s10;s12s14;s13;s15s17;s3;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2354189 0.2701672 0.2216875 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= 8001 NPrTT= 42021 LenC2= 7190 LenP2D= 24327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -777.083152399983 -776.709295923299 0.373856476684 -777.199037916468 -0.489741993169 -777.393806479639 -0.194768563171 -777.398580076028 -0.004773596389 -777.411477766579 -0.012897690551 -777.412301623818 -0.000823857239 -777.412397074897 -0.000095451079 -777.412422332529 -0.000025257632 -777.412519569417 -0.000097236888 -777.412518693088 0.000000876328 -777.412519987757 -0.000001294669 -777.412520024737 -0.000000036980 -777.412520082741 -0.000000058003 -777.412520089303 -0.000000006562 -777.412520089426 -0.000000000123 -777.412520089441 -0.000000000015 -777.412520089449 -0.000000000008 -777.412520089 18 7.736869467560e+02 -4.185693109707e+03 1.446453940878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022971. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.95D-15 1.19D-09 XBig12= 8.83D+02 2.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.95D-15 1.19D-09 XBig12= 1.83D+02 1.61D+00. 81 vectors produced by pass 2 Test12= 9.95D-15 1.19D-09 XBig12= 1.23D+00 1.37D-01. 81 vectors produced by pass 3 Test12= 9.95D-15 1.19D-09 XBig12= 8.82D-04 3.20D-03. 72 vectors produced by pass 4 Test12= 9.95D-15 1.19D-09 XBig12= 2.13D-07 3.90D-05. 18 vectors produced by pass 5 Test12= 9.95D-15 1.19D-09 XBig12= 2.21D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.19D-09 XBig12= 3.59D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 416 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.133 2.761 176.349 0.004 -0.018 64.589 600.925 14.160 446.329 0.006 -0.055 97.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1571.400S Thu Nov 2 11:37:39 2017 -18.74758 -14.08158 -14.07063 -14.00467 -10.02901 -10.01883 -9.97443 -9.96787 -9.95625 -9.92903 -9.92529 -9.92334 -9.92218 -9.91798 -9.91720 -9.91379 -9.91113 -9.90942 -0.98961 -0.94873 -0.87664 -0.85663 -0.79007 -0.77612 -0.71348 -0.69958 -0.68949 -0.67741 -0.63834 -0.60060 -0.58941 -0.56067 -0.54294 -0.51907 -0.50845 -0.49850 -0.48269 -0.44834 -0.44756 -0.42683 -0.41849 -0.41116 -0.40775 -0.39694 -0.38498 -0.37430 -0.36707 -0.35200 -0.34244 -0.33077 -0.32785 -0.32629 -0.31907 -0.29790 -0.28164 -0.23639 -0.23594 -0.23428 -0.22963 -0.22101 -0.18842 -0.08412 -0.06403 -0.04044 -0.03634 -0.01156 0.02892 0.04340 0.07747 0.09324 0.09616 0.11193 0.11546 0.12313 0.12664 0.12921 0.13847 0.14458 0.14849 0.15509 0.16164 0.16752 0.18523 0.19491 0.20381 0.21309 0.22096 0.23026 0.24076 0.24510 0.26123 0.26510 0.26630 0.26633 0.28377 0.28628 0.29932 0.30529 0.30962 0.31358 0.32478 0.32498 0.33415 0.33609 0.34899 0.35016 0.35655 0.36193 0.36246 0.37098 0.37278 0.37552 0.39392 0.39462 0.40039 0.40210 0.40712 0.40990 0.42026 0.43140 0.43155 0.44658 0.45114 0.46605 0.48498 0.49402 0.50656 0.51624 0.53247 0.55952 0.57667 0.58422 0.58807 0.59472 0.60127 0.61259 0.61262 0.61811 0.63529 0.65757 0.67590 0.68555 0.69877 0.70600 0.73482 0.77665 0.80677 0.81197 0.82100 0.82802 0.85509 0.86920 0.89975 0.92015 0.92792 0.93317 0.94995 0.96208 0.97701 0.99858 1.00478 1.02476 1.05587 1.07117 1.11540 1.12803 1.13895 1.14730 1.17011 1.19689 1.21132 1.22960 1.27363 1.32328 1.42173 1.43927 1.45082 1.46410 1.52675 1.70819 22.25283 22.36361 22.43615 22.49891 22.52972 22.56704 22.57164 22.59818 22.63285 22.65713 22.67314 22.69030 22.75502 22.77164 31.46223 31.51098 31.55579 41.56037 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.249501 -0.324897 -0.422585 -0.019656 0.293411 0.070805 0.264043 0.109411 0.122412 0.111791 -0.346300 -0.367745 -0.318698 -0.222706 -0.362810 -0.210581 -0.250906 -0.208950 0.336085 0.301738 0.240392 0.268083 0.232568 0.259107 0.230992 0.232922 0.231577 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 O N N N C C C C C C C C C C C C C C -0.249501 -0.324897 -0.086500 -0.019656 0.293411 0.070805 0.264043 0.109411 0.122412 0.111791 -0.044562 -0.127354 -0.050614 0.009862 -0.103703 0.020411 -0.017984 0.022627 0.00000 7.62117186e-01 -1.10823369e+00 3.19864868e-04 3.24132699e+02 2.76115240e+00 1.76348591e+02 4.33568897e-03 -1.82184146e-02 6.45886544e+01 -3.0203 -0.0006 0.0005 0.0009 3.4200 4.1530 57.7602 99.6488 137.1169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.7568 99.6471 137.1164 159.9995 175.0763 250.1835 282.4821 313.5715 343.4393 344.0092 386.0727 433.7763 447.9134 486.7809 538.1813 544.3246 555.2415 559.2157 573.3813 614.8752 639.3842 677.2512 677.6857 702.2536 717.9277 753.8910 759.3253 778.2772 793.9591 824.2303 864.8582 866.5783 886.2829 892.1223 946.1079 977.6664 985.3699 999.3146 1002.6721 1017.6905 1038.5058 1090.8404 1102.1766 1132.3310 1163.9889 1170.1476 1201.4793 1227.8953 1236.6615 1251.3122 1299.4808 1303.8341 1335.9407 1350.5038 1384.3557 1420.9359 1451.3723 1458.6329 1471.6807 1473.6939 1552.2317 1586.1234 1612.9235 1615.0483 1631.8437 1648.0883 3133.8238 3140.0324 3147.5008 3154.7520 3162.5938 3169.9481 3172.5680 3202.4042 3620.0928 6.2740 4.1683 6.4377 5.4811 5.8295 5.5012 6.8293 5.3206 7.4227 5.8461 6.5673 3.3421 3.4738 6.5457 2.8629 8.7693 8.9105 1.2248 3.9014 6.9983 6.2544 5.5291 6.3463 5.9047 6.5490 4.5769 1.2940 1.6243 2.8818 6.5664 1.3935 6.9034 5.0940 1.5293 1.3668 1.3706 1.3032 1.3297 3.6823 2.2468 2.3483 2.6845 2.3449 2.1717 1.1411 1.0844 2.1747 1.8661 2.5847 2.1997 1.7262 3.9549 4.2117 2.3004 8.5931 3.6014 2.6316 3.0615 3.4759 3.1757 6.5382 9.1740 7.4509 7.8932 7.4391 9.3416 1.0860 1.0863 1.0897 1.0921 1.0953 1.0983 1.1001 1.0961 1.0810 0.0123 0.0244 0.0713 0.0827 0.1053 0.2029 0.3211 0.3082 0.5158 0.4076 0.5767 0.3705 0.4106 0.9139 0.4886 1.5308 1.6185 0.2257 0.7557 1.5589 1.5065 1.4942 1.7172 1.7157 1.9888 1.5326 0.4396 0.5797 1.0703 2.6283 0.6141 3.0544 2.3575 0.7171 0.7208 0.7718 0.7455 0.7823 2.1811 1.3710 1.4922 1.8820 1.6784 1.6406 0.9109 0.8748 1.8496 1.6577 2.3290 2.0293 1.7174 3.9613 4.4288 2.4720 9.7027 4.2842 3.2661 3.8378 4.4355 4.0636 9.2816 13.5983 11.4205 12.1304 11.6715 14.9497 6.2839 6.3108 6.3603 6.4038 6.4545 6.5024 6.5237 6.6230 8.3469 3.3844 0.2313 1.4881 1.0343 0.0115 0.1831 5.9049 0.2805 3.3218 2.6973 0.2606 1.9604 9.1202 0.1566 3.6524 0.4125 0.2743 128.5708 2.4337 6.1362 2.8895 8.8810 1.8468 1.8732 23.7647 1.7998 103.8693 94.4895 3.3487 2.2563 0.2172 13.2794 1.1501 0.9347 6.4673 2.9540 0.7698 0.0000 4.5490 29.3307 3.4556 4.7730 15.5520 36.5863 2.1430 0.5169 11.4872 12.5126 27.0026 2.5552 4.6009 47.8624 42.1401 15.7483 24.0088 3.7357 22.1433 86.1426 145.9309 23.6442 3.7165 364.0933 324.5076 51.4954 60.3190 470.7252 5.9725 1.8851 5.7089 14.5011 13.0816 23.6738 25.7813 2.8175 96.4352 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.25 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 -0.10 0.00 0.00 -0.25 0.00 0.00 -0.23 0.00 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 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