Gaussian 09 GINC-KIMIK2132 CBGUSER 000069724 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10779999999994 0 1 AuxInfo=1/0/N:13,12,9,8,7,11,10,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1/rA:20O1NN2N2N2NC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s7;s3;s2s5s6;s1s5s8;s4s9;s9;s2;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9831.inp" -scrdir="/scratch/" chk=000069724.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 12 13 13 13 11 7 10 14 8 9 7 12 10 11 10 19 20 8 11 12 13 15 16 17 18 1.2273 1.3978 1.3776 1.0122 1.3483 1.3457 1.3502 1.3501 1.3089 1.3834 1.3725 1.0141 1.0142 1.3854 1.4798 1.3776 1.4889 1.0838 1.0949 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 7 10 10 10 19 2 2 4 3 3 7 3 3 12 2 2 5 1 1 5 4 4 9 9 9 9 16 16 17 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 14 14 9 12 11 19 20 20 4 8 8 7 11 11 12 13 13 5 6 6 5 8 8 9 15 15 16 17 18 17 18 18 119.7677 118.0419 122.1904 115.436 116.8499 119.1136 121.157 121.4509 117.3921 121.8516 118.1237 120.0247 123.6123 116.981 119.4066 121.898 117.5958 120.5062 124.904 113.127 121.969 123.2958 118.0198 118.6843 122.179 115.4834 122.3376 111.0274 110.3733 110.3707 107.9685 107.9724 109.0492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 7 7 14 14 9 9 8 8 12 12 7 7 11 11 10 10 19 19 20 20 2 2 4 4 3 3 7 7 3 3 13 13 3 3 3 12 12 12 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 9 9 7 7 12 12 10 10 11 11 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 4 8 4 8 5 6 5 6 7 11 12 13 2 8 9 15 2 6 1 8 2 5 2 5 3 11 3 11 1 5 1 5 4 15 4 15 16 17 18 16 17 18 179.9998 0.0178 -0.0103 -179.9923 0.0023 179.9875 -179.9871 -0.002 -0.0002 179.9773 0.0152 179.9853 -179.9584 0.0233 -0.0089 179.9968 -0.0254 179.9906 179.932 0.0272 -179.9989 -0.0132 0.0225 -179.9919 179.9626 -0.0144 -0.0197 -179.9967 0.104 -179.9862 -179.9175 -0.0077 -0.0112 179.9827 -179.9804 0.0135 0.0686 119.7591 -119.6251 -179.9609 -60.2704 60.3454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3997 LenP2D= 14211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00913 0.01432 0.01696 0.01816 0.01869 0.02001 0.02054 0.02055 0.02134 0.02187 0.02362 0.02373 0.02388 0.02415 0.05561 0.07250 0.07481 0.12497 0.15617 0.16000 0.16000 0.16000 0.16100 0.16147 0.21746 0.23220 0.23466 0.24253 0.25000 0.25000 0.25131 0.25710 0.26508 0.30729 0.34130 0.34271 0.34294 0.34630 0.35540 0.40581 0.43460 0.45027 0.45317 0.45588 0.45808 0.47178 0.48351 0.50650 0.51340 0.52121 0.55679 0.58186 0.63040 0.92640 RFO step: Lambda=-1.96373929D-07. 1 2 0.00031076 0.00000010 0.00000031 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.37691 2.63799 2.64730 1.93492 2.57988 2.58335 2.57728 2.56787 2.50925 2.68339 2.60368 1.92336 1.92079 2.69835 2.86284 2.69944 2.85502 2.06932 2.07966 2.08958 2.08960 2.08218 2.04240 2.15860 2.06336 2.01931 2.12491 2.02616 2.16171 2.09531 2.04778 2.08599 2.14942 2.09201 2.10534 2.08584 2.10011 2.05782 2.12526 2.16850 2.03607 2.07861 2.12484 2.13940 2.01895 2.14216 2.03137 2.10966 1.90515 1.94548 1.94543 1.89681 1.89671 1.87299 3.14152 -0.00009 -0.00007 3.14151 0.00013 -3.14145 -3.14147 0.00014 0.00005 -3.14150 0.00002 3.14159 -3.14157 0.00004 0.00003 3.14159 0.00004 -3.14157 3.14145 -0.00023 -3.14155 0.00005 0.00019 -3.14139 3.14153 -0.00010 -0.00008 3.14147 0.00013 -3.14138 -3.14142 0.00026 -0.00006 3.14157 3.14156 0.00000 0.00093 2.09640 -2.09439 -3.14068 -1.04521 1.04718 0.00005 0.00002 -0.00002 0.00000 0.00018 -0.00005 0.00005 -0.00002 0.00003 0.00008 0.00003 -0.00003 0.00003 -0.00010 0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00007 0.00010 -0.00005 -0.00005 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00008 -0.00009 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00006 0.00000 0.00002 -0.00004 -0.00009 -0.00008 0.00003 -0.00003 0.00004 -0.00004 0.00004 -0.00007 0.00007 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00008 -0.00013 -0.00004 -0.00005 0.00032 -0.00014 -0.00017 0.00001 -0.00003 0.00002 0.00006 -0.00012 0.00006 0.00006 0.00004 -0.00010 0.00007 -0.00019 0.00012 0.00004 0.00001 -0.00004 0.00002 -0.00015 0.00012 0.00013 -0.00004 -0.00004 -0.00007 -0.00007 0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00004 0.00004 -0.00005 0.00000 0.00034 -0.00012 0.00017 -0.00002 0.00005 0.00023 0.00003 -0.00004 0.00003 -0.00024 -0.00007 0.00013 0.00000 0.00004 0.00003 0.00002 0.00002 0.00006 -0.00001 -0.00004 0.00009 0.00023 -0.00026 0.00040 -0.00024 -0.00016 0.00018 -0.00008 -0.00010 -0.00005 -0.00005 0.00009 0.00000 0.00031 -0.00031 0.00010 0.00005 -0.00015 -0.00007 -0.00001 0.00008 -0.00017 0.00020 -0.00003 0.00009 -0.00005 -0.00004 -0.00005 -0.00005 0.00010 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00007 0.00000 -0.00005 -0.00002 -0.00004 -0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00005 -0.00003 0.00002 0.00001 0.00007 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00005 0.00002 -0.00004 0.00000 -0.00006 0.00004 -0.00003 0.00008 0.00000 0.00003 -0.00001 0.00006 -0.00001 -0.00005 0.00002 0.00005 0.00001 -0.00011 -0.00001 0.00037 -0.00016 0.00008 -0.00010 0.00008 0.00020 0.00007 -0.00008 0.00007 -0.00031 0.00000 0.00009 0.00000 0.00003 0.00004 0.00000 0.00000 0.00005 0.00008 -0.00012 -0.00004 0.00019 -0.00030 0.00072 -0.00038 -0.00034 0.00019 -0.00011 -0.00009 0.00001 -0.00017 0.00015 0.00006 0.00035 -0.00041 0.00017 -0.00014 -0.00003 -0.00003 -0.00001 0.00004 -0.00015 0.00005 0.00010 0.00021 -0.00009 -0.00008 -0.00012 -0.00012 0.00019 -0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00006 -0.00001 -0.00005 -0.00002 -0.00003 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00005 -0.00001 -0.00004 -0.00002 -0.00006 0.00004 -0.00002 0.00007 0.00001 0.00003 -0.00004 0.00009 0.00000 -0.00007 0.00005 2.37696 2.63800 2.64719 1.93492 2.58024 2.58319 2.57736 2.56777 2.50932 2.68359 2.60375 1.92328 1.92086 2.69804 2.86284 2.69953 2.85502 2.06935 2.07970 2.08959 2.08960 2.08223 2.04248 2.15848 2.06332 2.01950 2.12461 2.02688 2.16133 2.09498 2.04797 2.08588 2.14933 2.09203 2.10517 2.08599 2.10017 2.05817 2.12484 2.16867 2.03593 2.07859 2.12481 2.13939 2.01899 2.14201 2.03142 2.10976 1.90536 1.94539 1.94535 1.89669 1.89659 1.87318 3.14151 -0.00006 -0.00009 3.14152 0.00011 -3.14151 -3.14148 0.00009 0.00003 -3.14154 0.00000 3.14154 -3.14154 0.00003 0.00000 -3.14156 0.00001 -3.14155 3.14148 -0.00016 -3.14154 0.00003 0.00019 -3.14143 3.14153 -0.00009 -0.00005 3.14152 0.00013 -3.14142 -3.14144 0.00020 -0.00002 3.14155 -3.14156 0.00000 0.00096 2.09636 -2.09431 -3.14068 -1.04528 1.04724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000034 0.001366 0.000311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.893947e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 12 13 13 13 11 7 10 14 8 9 7 12 10 11 10 19 20 8 11 12 13 15 16 17 18 1.2578 1.396 1.4009 1.0239 1.3652 1.3671 1.3638 1.3589 1.3278 1.42 1.3778 1.0178 1.0164 1.4279 1.5149 1.4285 1.5108 1.095 1.1005 1.1058 1.1058 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 10 8 7 10 10 10 19 2 2 4 3 3 7 3 3 12 2 2 5 1 1 5 4 4 9 9 9 9 16 16 17 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 14 14 9 12 11 19 20 20 4 8 8 7 11 11 12 13 13 5 6 6 5 8 8 9 15 15 16 17 18 17 18 18 119.3004 117.021 123.6786 118.2219 115.698 121.7485 116.0906 123.8567 120.0527 117.3291 119.5184 123.1525 119.8635 120.6269 119.5096 120.3274 117.9043 121.7683 124.2457 116.6585 119.0958 121.7442 122.5784 115.6774 122.7367 116.3887 120.8746 109.157 111.4676 111.4649 108.679 108.6736 107.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 14 7 7 14 14 9 9 8 8 12 12 7 7 11 11 10 10 19 19 20 20 2 2 4 4 3 3 7 7 3 3 13 13 3 3 3 12 12 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 9 9 7 7 12 12 10 10 11 11 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 4 8 4 8 5 6 5 6 7 11 12 13 2 8 9 15 2 6 1 8 2 5 2 5 3 11 3 11 1 5 1 5 4 15 4 15 16 17 18 16 17 179.9958 -0.0051 -0.0038 179.9953 0.0075 -179.9918 -179.9929 0.0078 0.0026 -179.995 0.0009 179.9999 -179.9986 0.0023 0.0015 -180.0004 0.0023 -179.9985 179.9917 -0.0129 -179.9978 0.0029 0.0109 -179.9884 179.9964 -0.0059 -0.0045 179.9932 0.0076 -179.9877 -179.99 0.0147 -0.0032 179.9988 -180.0021 -0.0002 0.0535 120.1151 -119.9997 -179.9476 -59.886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10779999999994 AuxInfo=1/0/N:13,12,9,8,7,11,10,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1/rA:20O1NN2N2N2NC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s7;s3;s2s5s6;s1s5s8;s4s9;s9;s2;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.997845 0.000000 2.670667 3.651996 0.000000 4.691788 2.401849 2.807723 0.000000 2.298729 2.382162 3.664201 4.174142 0.000000 4.640081 2.294970 5.449315 4.696328 2.345116 0.000000 3.568480 1.397844 2.409409 1.350166 2.824055 3.597831 0.000000 2.324270 2.387234 1.348316 2.369403 2.463527 4.102307 1.385369 0.000000 4.014085 4.089289 1.345687 2.387844 4.740833 6.189209 2.693894 2.277591 0.000000 3.458880 1.377597 4.079907 3.646407 1.308944 1.372525 2.400806 2.734953 4.872138 0.000000 1.227251 2.771438 2.412093 3.716549 1.383445 3.601182 2.474311 1.479793 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13248 0.85918 0.97619 0.84644 1.33250 1.08546 0.97352 0.41938 0.21101 0.34261 1.15904 0.83120 0.82525 0.71124 0.97755 0.99476 1.19056 0.10579 0.15313 0.46332 1.15983 0.83011 0.90291 0.75797 0.94357 1.17111 0.79713 -0.13095 0.23816 0.24145 1.15967 0.83040 0.88187 0.73441 0.94151 1.16957 0.83727 -0.12661 0.28982 0.28489 1.15959 0.83046 0.87898 0.69084 1.06663 0.98788 0.93843 0.14127 -0.01688 0.30798 1.15903 0.83138 0.81941 0.72656 0.96591 0.98658 1.21393 0.20173 0.17035 0.54155 1.17425 0.81410 0.77155 0.19618 0.84661 0.93889 0.82405 -0.12973 0.19847 0.19085 1.17424 0.81396 0.76759 0.38300 0.91162 0.92635 0.80208 0.09246 0.12958 0.22223 1.17434 0.81407 0.77481 0.30398 0.92387 0.91104 0.76427 -0.16726 0.04417 0.21756 1.17438 0.81441 0.78406 0.15325 0.84648 0.90738 0.80253 0.06964 0.13303 0.16879 1.17438 0.81396 0.79162 0.23906 0.89152 0.89880 0.76641 0.17964 0.08471 0.17863 1.17435 0.81409 0.77009 0.48074 0.89734 0.95701 0.76651 0.17037 0.17451 0.20242 1.17413 0.81430 0.72606 0.71844 0.88182 0.95106 0.93042 0.14889 0.24855 0.19605 0.49237 0.18767 0.51947 0.21405 0.50786 0.22205 0.51088 0.25824 0.51087 0.25818 0.48459 0.15944 0.49634 0.19264 -1.0994 7.7951 -0.0030 7.8722 -47.6908 -86.7393 -75.0022 -13.1053 0.0054 0.0019 22.1200 -16.9285 -5.1915 -13.1053 0.0054 0.0019 -51.0654 41.8703 0.0076 -14.5535 45.4540 -0.0185 2.4094 -4.8384 -0.0241 0.0006 -1661.1059 -868.6633 -79.4112 -92.1658 0.0959 -68.6603 0.0252 0.0045 -0.0065 -440.3358 -396.3376 -146.0213 -0.0229 0.0085 11.2901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10779999999994 AuxInfo=1/0/N:13,12,9,8,7,11,10,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1/rA:20O1NN2N2N2NC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s7;s3;s2s5s6;s1s5s8;s4s9;s9;s2;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.121469 0.000000 2.890004 3.683543 0.000000 4.881330 2.357310 2.853843 0.000000 2.340481 2.412308 3.742931 4.194955 0.000000 4.673027 2.364924 5.527382 4.721770 2.332546 0.000000 3.699469 1.395964 2.417449 1.363839 2.833822 3.646686 0.000000 2.434997 2.439638 1.365213 2.455390 2.485097 4.162274 1.427903 0.000000 4.253956 4.118694 1.367051 2.446727 4.828644 6.278847 2.722887 2.344728 0.000000 3.544801 1.400893 4.150367 3.640388 1.327837 1.377806 2.413568 2.785155 4.944752 0.000000 1.257806 2.863794 2.503233 3.818248 1.419991 3.653790 2.542644 1.514950 3.746798 2.400794 0.000000 5.067756 3.578121 2.425179 1.358858 4.991266 5.920558 2.305169 2.734107 1.428482 4.718731 4.247689 0.000000 5.197598 5.629504 2.466684 3.827123 6.184127 7.767950 4.233674 3.720019 1.510810 6.419266 4.968849 2.568189 0.000000 5.145384 1.023917 4.485768 2.505250 3.343283 2.614529 2.072651 3.349677 4.683499 2.145170 3.887691 3.854427 6.172538 0.000000 6.146823 4.443836 3.417574 2.090048 6.050996 6.808691 3.289726 3.829142 2.201153 5.681411 5.342592 1.095036 2.807064 4.529506 0.000000 4.830026 6.080606 2.517374 4.587654 6.209674 8.040250 4.715061 3.880915 2.141237 6.664686 4.872924 3.459220 1.100508 6.753623 3.861198 0.000000 5.916142 6.121070 3.208638 4.186033 6.823720 8.306320 4.749092 4.377455 2.174407 6.985411 5.655314 2.897539 1.105760 6.582188 2.875450 1.792564 0.000000 5.914912 6.121067 3.207940 4.186530 6.823099 8.306133 4.749080 4.376926 2.174379 6.985123 5.654450 2.898239 1.105768 6.582418 2.876752 1.792510 1.781354 0.000000 4.717123 3.273185 6.068823 5.617597 2.483348 1.017796 4.448058 4.720376 6.963140 2.041499 3.902070 6.750957 8.417219 3.623475 7.688274 8.580958 8.989903 8.989562 0.000000 5.602354 2.604759 6.129324 4.848802 3.274811 1.016441 3.995112 4.784205 6.711326 2.119420 4.511234 6.145490 8.220766 2.439617 6.923412 8.606269 8.705033 8.705080 1.762168 0.000000 1.6143138 0.5969214 0.4369880 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3978 LenP2D= 14083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -618.873205652563 -618.140994055660 0.732211596904 -618.815395208324 -0.674401152664 -619.074474771282 -0.259079562958 -619.120731842822 -0.046257071540 -619.140576689241 -0.019844846419 -619.143206930773 -0.002630241532 -619.143804875851 -0.000597945078 -619.143898564149 -0.000093688298 -619.143914934574 -0.000016370425 -619.143916201730 -0.000001267155 -619.143868793855 0.000047407875 -619.143868319259 0.000000474596 -619.143869001347 -0.000000682088 -619.143868991003 0.000000010344 -619.143869006092 -0.000000015090 -619.143869007315 -0.000000001222 -619.143869007371 -0.000000000056 -619.143869007386 -0.000000000015 -619.143869007375 0.000000000010 -619.143869007 20 6.173326636155e+02 -2.971317990431e+03 9.718086915212e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32547076e-01 3.06681797e+00 -1.16936669e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000361443 -0.054262614 -0.000030485 0.023438596 0.011099658 0.000021580 -0.001122732 -0.003876659 -0.000011988 -0.010758964 0.024053809 -0.000009999 -0.019936024 -0.003814556 -0.000069063 -0.010544387 0.002899492 -0.000009662 0.002472884 0.014621223 -0.000024297 -0.009561192 -0.020888411 -0.000105355 0.023536745 -0.026996736 0.000035712 -0.017143679 0.008115351 0.000009751 0.005561279 0.009575084 0.000182325 -0.011561240 0.032930244 0.000027916 0.006625004 -0.005300478 -0.000040431 0.000498763 0.009591355 0.000003431 0.006560499 0.003752915 -0.000002701 -0.002181808 -0.003544310 0.000003346 0.006355287 0.002826101 -0.004004785 0.006349734 0.002810303 0.004021424 0.002118156 -0.006362790 -0.000001157 -0.001068367 0.002771019 0.000004438 0.054262614 0.012255307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.159232506929 -619.159269587462 -0.000037080533 -619.159269814097 -0.000000226635 -619.159269811141 0.000000002956 -619.159270062547 -0.000000251406 -619.159270065617 -0.000000003070 -619.159270065724 -0.000000000107 -619.159270065768 -0.000000000044 -619.159270065777 -0.000000000010 -619.159270066 9 6.164569021980e+02 -2.943360679238e+03 9.583919022679e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.728151 -14.078313 -14.048906 -14.039413 -14.026137 -13.992687 -10.047085 -10.012462 -9.997417 -9.968333 -9.967470 -9.966412 -9.903309 -0.967571 -0.931857 -0.921894 -0.869678 -0.846393 -0.821148 -0.740611 -0.673406 -0.642339 -0.614375 -0.595875 -0.557927 -0.536778 -0.503644 -0.487841 -0.475038 -0.461867 -0.439759 -0.420832 -0.400867 -0.372516 -0.368943 -0.355694 -0.351381 -0.344701 -0.304040 -0.294749 -0.267196 -0.234939 -0.230070 -0.217781 -0.215712 -0.190750 -0.110015 -0.074225 -0.043741 0.014664 0.016519 0.056361 0.078893 0.097109 0.097812 0.106454 0.108421 0.137211 0.147740 0.162209 0.169138 0.180821 0.184725 0.196892 0.223730 0.225145 0.230714 0.240501 0.244379 0.254725 0.280334 0.281708 0.287957 0.293581 0.314526 0.318593 0.325661 0.351799 0.357292 0.362560 0.370465 0.376148 0.380541 0.404086 0.415471 0.426053 0.436069 0.466522 0.474183 0.484222 0.487957 0.506415 0.524831 0.535776 0.557282 0.577226 0.579564 0.638101 0.642640 0.667443 0.675198 0.685734 0.694979 0.726055 0.746670 0.774149 0.808894 0.817261 0.820029 0.826277 0.848394 0.885009 0.897000 0.919242 0.926639 0.966059 0.982771 1.034157 1.055253 1.056145 1.085056 1.117431 1.143274 1.212410 1.251339 1.298778 1.379264 1.401845 1.424345 1.518337 1.730228 22.298113 22.388224 22.406886 22.542118 22.584840 22.629749 22.639736 31.411934 31.452117 31.496797 31.526418 31.544376 41.577128 29.117021 22.043872 22.046074 22.045876 22.045317 22.045129 15.959497 15.954478 15.956631 15.956295 15.953501 15.954659 15.955416 1.876662 2.521573 1.843287 2.033253 2.098003 2.103119 1.741451 1.650125 1.712210 1.798687 1.713685 1.533709 1.640457 1.713184 1.539306 1.662811 1.692353 1.147123 1.420937 1.084761 1.576520 1.173275 1.142276 1.443906 2.406267 1.489165 1.581420 1.913174 1.638539 1.940512 1.963418 2.051787 2.347731 1.884556 1.718941 2.114284 2.074771 1.311395 1.492330 1.550843 1.137720 2.393149 1.243957 1.611267 1.491547 1.724029 2.093882 1.821968 1.129153 2.325042 1.524513 1.186878 1.578401 1.171005 1.292751 1.190267 1.955669 1.850247 1.690527 1.343293 2.140108 1.729180 1.885680 1.345559 2.560981 2.437255 1.366837 1.431330 2.078480 2.168923 2.517838 2.746575 2.632824 2.189836 1.670388 3.098650 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85912 0.97998 0.85889 1.33304 1.04988 0.97978 0.43378 0.21211 0.35291 1.15908 0.83117 0.82566 0.72170 0.97228 0.98933 1.18090 0.09460 0.17201 0.46148 1.15983 0.83017 0.89753 0.76781 0.93664 1.17048 0.79394 -0.11540 0.25599 0.25514 1.15975 0.83032 0.88666 0.75526 0.94110 1.14276 0.84221 -0.09590 0.27210 0.28976 1.15966 0.83044 0.87920 0.71210 1.06438 0.96612 0.93129 0.19226 -0.01846 0.32204 1.15905 0.83138 0.81991 0.72904 0.95755 0.99188 1.20993 0.20007 0.17792 0.53746 1.17433 0.81409 0.77305 0.24747 0.83833 0.92639 0.81141 -0.12595 0.16406 0.19859 1.17434 0.81403 0.76450 0.42130 0.89284 0.89831 0.79909 0.08729 0.08751 0.22320 1.17444 0.81415 0.77307 0.34896 0.90772 0.88574 0.75739 -0.14396 0.03409 0.22225 1.17443 0.81444 0.78402 0.16772 0.84028 0.89471 0.79750 0.06308 0.13357 0.17371 1.17451 0.81401 0.78901 0.28497 0.86789 0.87902 0.75095 0.18959 0.06389 0.18401 1.17442 0.81413 0.76997 0.50664 0.89076 0.94152 0.75074 0.14342 0.17674 0.21062 1.17418 0.81433 0.72454 0.73080 0.87019 0.94600 0.92518 0.14720 0.24657 0.20076 0.48510 0.19043 0.51460 0.23053 0.50514 0.22675 0.50618 0.26262 0.50617 0.26258 0.48186 0.15766 0.49210 0.19065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N N C C C C C C C H H H H H H H -0.192044 -0.408209 0.047876 -0.024025 -0.039026 -0.614187 0.178237 -0.162400 0.226153 0.156530 0.002134 -0.378951 -0.779720 0.324478 0.254873 0.268111 0.231197 0.231247 0.360477 0.317248 0.00000 -3.04910317e-01 3.13295147e+00 -9.00765413e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7750 7.9632 -0.0002 8.0008 -47.6109 -86.8543 -75.7132 -13.3988 0.0020 -0.0008 22.4486 -16.7949 -5.6537 -13.3988 0.0020 -0.0008 -43.0899 48.2427 0.0220 -11.8990 47.9441 -0.0033 3.0758 -4.4399 0.0023 0.0020 -1704.3604 -918.8018 -80.8485 -102.1635 0.0572 -83.3985 -0.0009 0.0120 -0.0096 -456.5673 -409.4955 -153.8894 -0.0247 -0.0025 8.9756 0 -619.1592701 9.118E-9 6.477E-5 16.6899725,-12.4865844,-4.2033881,-9.9617147,0.0014541,-0.0005869 C01[X(C7H7N5O1)] -0.3049103 3.1329515 -0.0000901 @ 0.000008659 -0.000052205 0.000003070 -0.000031725 -0.000030490 -0.000000177 0.000192548 -0.000011957 0.000000924 0.000064865 -0.000035469 0.000000090 -0.000124079 -0.000033386 0.000004503 -0.000010994 -0.000144760 0.000000648 -0.000001768 -0.000085165 0.000002690 -0.000202271 0.000198607 0.000003797 -0.000081705 -0.000153084 -0.000001795 0.000105601 0.000086120 -0.000002098 0.000083301 0.000007287 -0.000010876 0.000017551 0.000095758 -0.000002832 0.000018654 0.000076282 0.000001474 -0.000016511 -0.000003700 -0.000000531 0.000007824 0.000011998 0.000000896 0.000022237 -0.000009086 -0.000000154 -0.000007787 -0.000002609 -0.000014465 -0.000007404 -0.000002713 0.000014610 -0.000029922 0.000067273 -0.000000006 -0.000007076 0.000021299 0.000000233 170.10779999999994 AuxInfo=1/0/N:13,12,9,8,7,11,10,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1/rA:20O1NN2N2N2NC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s7;s3;s2s5s6;s1s5s8;s4s9;s9;s2;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000069724 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10779999999994 0 1 AuxInfo=1/0/N:13,12,9,8,7,11,10,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1/rA:20O1NN2N2N2NC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s7;s3;s2s5s6;s1s5s8;s4s9;s9;s2;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32641.inp" -scrdir="/scratch/" chk=000069724-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000299 0.000076 0.002556 0.000763 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.232232e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.3525860911 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10779999999994 AuxInfo=1/0/N:13,12,9,8,7,11,10,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1/rA:20O1NN2N2N2NC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s7;s3;s2s5s6;s1s5s8;s4s9;s9;s2;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.121469 0.000000 2.890004 3.683543 0.000000 4.881330 2.357309 2.853843 0.000000 2.340481 2.412309 3.742931 4.194955 0.000000 4.673028 2.364924 5.527382 4.721769 2.332546 0.000000 3.699470 1.395964 2.417448 1.363838 2.833823 3.646686 0.000000 2.434997 2.439639 1.365213 2.455390 2.485097 4.162274 1.427903 0.000000 4.253956 4.118695 1.367051 2.446727 4.828644 6.278847 2.722887 2.344727 0.000000 3.544801 1.400894 4.150367 3.640388 1.327837 1.377806 2.413568 2.785155 4.944752 0.000000 1.257806 2.863795 2.503233 3.818248 1.419991 3.653790 2.542645 1.514951 3.746798 2.400794 0.000000 5.067756 3.578121 2.425179 1.358858 4.991266 5.920557 2.305168 2.734107 1.428482 4.718731 4.247689 0.000000 5.197598 5.629505 2.466684 3.827123 6.184127 7.767950 4.233674 3.720019 1.510810 6.419266 4.968849 2.568189 0.000000 5.145384 1.023916 4.485768 2.505250 3.343283 2.614528 2.072650 3.349676 4.683499 2.145170 3.887691 3.854427 6.172538 0.000000 6.146823 4.443836 3.417574 2.090049 6.050996 6.808691 3.289726 3.829141 2.201153 5.681411 5.342592 1.095035 2.807064 4.529506 0.000000 4.830025 6.080606 2.517374 4.587654 6.209674 8.040250 4.715061 3.880915 2.141237 6.664685 4.872924 3.459220 1.100509 6.753623 3.861198 0.000000 5.916142 6.121070 3.208638 4.186033 6.823721 8.306320 4.749091 4.377455 2.174407 6.985411 5.655314 2.897539 1.105760 6.582188 2.875449 1.792565 0.000000 5.914912 6.121067 3.207940 4.186530 6.823099 8.306133 4.749080 4.376926 2.174379 6.985123 5.654451 2.898239 1.105768 6.582418 2.876752 1.792510 1.781354 0.000000 4.717124 3.273186 6.068823 5.617597 2.483348 1.017796 4.448058 4.720377 6.963141 2.041500 3.902070 6.750957 8.417219 3.623475 7.688275 8.580958 8.989904 8.989562 0.000000 5.602355 2.604759 6.129325 4.848803 3.274811 1.016441 3.995113 4.784205 6.711327 2.119421 4.511235 6.145491 8.220767 2.439618 6.923413 8.606269 8.705034 8.705081 1.762168 0.000000 C7H7N5O 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 0 170.10779999999994 AuxInfo=1/0/N:13,12,9,8,7,11,10,6,4,3,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.2,13.1/rA:20O1NN2N2N2NC3C3C3C3C3C3CHHHHHHH/rB:;;;;;s2s4;s3s7;s3;s2s5s6;s1s5s8;s4s9;s9;s2;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.6143135 0.5969214 0.4369879 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= 4278 NPrTT= 22449 LenC2= 3978 LenP2D= 14083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -618.894075988678 -618.120664454100 0.773411534578 -618.819783998775 -0.699119544674 -619.110462685850 -0.290678687075 -619.133154278946 -0.022691593097 -619.156273137507 -0.023118858560 -619.158377778620 -0.002104641113 -619.159173677048 -0.000795898428 -619.159324175960 -0.000150498912 -619.159354406651 -0.000030230691 -619.159356707308 -0.000002300657 -619.159357790551 -0.000001083243 -619.159279772342 0.000078018209 -619.159279828865 -0.000000056523 -619.159279809301 0.000000019565 -619.159279898657 -0.000000089356 -619.159279905120 -0.000000006463 -619.159279905382 -0.000000000262 -619.159279905412 -0.000000000030 -619.159279905415 -0.000000000003 -619.159279905 20 6.164568637804e+02 -2.943360591772e+03 9.583918619951e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 4160749568 MDV= 4106164499 LenX= 4106164499 LenY= 4106143322 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 4.11D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.71D+02 2.29D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.16D+00 1.76D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 5.48D-04 3.07D-03. 52 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.23D-07 5.47D-05. 11 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 9.57D-12 3.88D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.60D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.195 -3.390 124.634 -0.003 -0.001 49.916 322.313 -16.906 325.219 -0.008 -0.004 76.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.500S 2017-06-10T17:46:20.000+02:00 -18.72815 -14.07831 -14.04891 -14.03941 -14.02614 -13.99269 -10.04709 -10.01246 -9.99742 -9.96833 -9.96747 -9.96641 -9.90331 -0.96757 -0.93186 -0.92190 -0.86968 -0.84639 -0.82115 -0.74061 -0.67340 -0.64234 -0.61438 -0.59588 -0.55793 -0.53678 -0.50364 -0.48784 -0.47504 -0.46187 -0.43976 -0.42083 -0.40087 -0.37252 -0.36894 -0.35569 -0.35138 -0.34470 -0.30404 -0.29475 -0.26720 -0.23494 -0.23007 -0.21778 -0.21571 -0.19075 -0.11001 -0.07423 -0.04374 0.01466 0.01652 0.05636 0.07889 0.09711 0.09781 0.10644 0.10842 0.13721 0.14774 0.16221 0.16914 0.18082 0.18472 0.19689 0.22368 0.22513 0.23070 0.24049 0.24437 0.25470 0.28034 0.28171 0.28794 0.29358 0.31452 0.31858 0.32567 0.35179 0.35729 0.36256 0.37047 0.37613 0.38053 0.40408 0.41546 0.42604 0.43607 0.46653 0.47418 0.48421 0.48796 0.50641 0.52483 0.53577 0.55729 0.57723 0.57956 0.63811 0.64265 0.66745 0.67519 0.68573 0.69498 0.72606 0.74667 0.77415 0.80889 0.81727 0.82003 0.82627 0.84840 0.88501 0.89700 0.91923 0.92664 0.96606 0.98277 1.03414 1.05525 1.05614 1.08505 1.11743 1.14327 1.21240 1.25134 1.29877 1.37926 1.40181 1.42434 1.51833 1.73021 22.29811 22.38822 22.40688 22.54212 22.58484 22.62975 22.63974 31.41193 31.45212 31.49680 31.52641 31.54438 41.57713 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 O N N N N N C C C C C C C H H H H H H H -0.192043 -0.408167 0.047912 -0.024004 -0.038992 -0.614191 0.178149 -0.162314 0.226118 0.156469 0.002088 -0.378957 -0.779697 0.324477 0.254877 0.268107 0.231196 0.231246 0.360478 0.317248 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N N C C C C C C C -0.192043 -0.083690 0.047912 -0.024004 -0.038992 0.063535 0.178149 -0.162314 0.226118 0.156469 0.002088 -0.124080 -0.049148 0.00000 4.04413527e-01 -3.12160733e+00 -9.04640259e-05 1.77194776e+02 -3.38954793e+00 1.24633965e+02 -3.12079111e-03 -1.02604934e-03 4.99163421e+01 -39.8256 -0.0007 -0.0005 -0.0001 1.6584 10.0084 11.5506 46.4089 142.1180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.6629 46.3491 142.1177 147.1364 196.1388 214.2220 295.3968 321.4232 359.7451 367.2518 415.1786 444.7344 476.2138 536.7829 546.4601 551.6835 601.1887 622.6105 633.6973 682.4403 697.1025 716.1793 815.4849 822.3441 907.9224 917.3765 972.1768 986.4164 1024.3610 1049.7163 1117.5542 1183.3180 1243.6847 1271.3942 1276.6785 1330.8887 1358.8173 1394.8041 1435.2897 1459.2202 1465.4671 1469.7109 1518.2389 1538.5920 1588.8627 1599.1131 1643.0040 2986.8958 3065.1584 3121.0603 3143.2070 3509.2624 3549.1957 3701.6031 1.0584 4.4063 5.3477 5.0918 6.0443 3.9204 1.1234 3.7879 4.4347 4.7358 5.8391 7.8739 7.6060 1.9537 7.7244 1.4210 5.9663 1.3246 7.0198 6.8254 9.1585 6.6476 11.0073 6.4296 5.4499 1.3538 2.7528 1.7581 2.6665 1.5729 4.3268 3.8773 3.3124 7.3401 1.8765 4.9438 2.3030 1.2550 3.5909 3.1680 1.4714 1.0457 5.6950 4.7521 2.7001 2.5895 2.9323 1.0384 1.0975 1.0982 1.0931 1.0777 1.0455 1.1054 0.0010 0.0056 0.0636 0.0649 0.1370 0.1060 0.0578 0.2306 0.3381 0.3763 0.5930 0.9176 1.0163 0.3317 1.3590 0.2548 1.2705 0.3025 1.6609 1.8729 2.6222 2.0089 4.3128 2.5618 2.6469 0.6713 1.5329 1.0079 1.6486 1.0211 3.1839 3.1988 3.0187 6.9905 1.8020 5.1593 2.5054 1.4385 4.3584 3.9744 1.8618 1.3308 7.7344 6.6281 4.0162 3.9015 4.6637 5.4581 6.0751 6.3029 6.3631 7.8195 7.7592 8.9236 0.5769 3.7074 0.0096 2.7687 2.1242 8.6548 61.9995 1.1954 0.0478 5.6203 1.5369 4.2363 2.0080 193.8088 1.1638 104.5177 1.4050 85.1024 2.1305 0.8128 18.5752 0.0013 6.1944 0.7630 11.7510 9.6011 25.6874 36.0459 24.6575 8.2372 3.7968 28.2709 8.6442 9.4046 26.8655 19.2482 108.6178 16.1946 305.7776 21.4897 45.0733 17.8328 86.3581 79.9317 350.1142 320.6544 437.8870 16.0813 16.6252 4.0007 17.2107 32.8209 134.7308 47.4127 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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