Gaussian 09 GINC-KIMIK2105 CBGUSER 000122034 EM64L-G09RevD.01 27-Aug-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 194.1291999999999 0 1 AuxInfo=1/0/N:15,13,11,14,12,9,8,10,7,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:24O1NNNN2N2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s2s3s5;s3s6;s4s8;s1s2s9;s2;s5s11;s3;s4s6;s12;s11;s13;s13;s13;s4;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18930.inp" -scrdir="/scratch/" chk=000122034.chk nprocshared=8 mem=21GB #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 000122034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 8 9 11 11 12 13 13 13 14 15 15 15 10 7 10 11 7 8 13 9 14 20 7 12 8 14 9 10 12 16 15 17 18 19 21 22 23 24 1.2232 1.4007 1.4079 1.3688 1.3806 1.3682 1.4544 1.3618 1.3736 1.0116 1.3197 1.3724 1.3668 1.3189 1.3796 1.4344 1.3745 1.0813 1.4708 1.0955 1.0962 1.0963 1.0807 1.0944 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 7 7 8 9 9 14 7 8 2 2 3 3 3 6 4 4 8 1 1 2 2 2 12 5 5 11 3 3 3 17 17 18 4 4 6 12 12 12 22 22 23 2 2 2 3 3 3 4 4 4 5 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 14 14 14 15 15 15 15 15 15 10 11 11 8 13 13 14 20 20 12 14 3 5 5 6 9 9 8 10 10 2 9 9 12 16 16 11 15 15 17 18 19 18 19 19 6 21 21 22 23 24 23 24 24 123.5076 107.4168 129.0749 120.7041 118.8732 120.2785 106.6981 126.9397 126.3616 105.6513 104.1991 118.7609 110.3603 130.8788 128.1869 120.3734 111.4396 105.2484 132.2402 122.5106 118.6819 127.1979 114.1197 105.065 122.5349 132.3997 111.5049 120.4118 128.0833 110.1934 111.6464 111.7272 108.2509 108.2716 106.5884 112.414 121.6846 125.9014 110.3978 111.5816 110.4116 108.0455 108.2705 108.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 7 7 11 11 7 7 10 10 8 8 13 13 7 7 13 13 7 7 7 8 8 8 14 14 20 20 9 9 20 20 12 12 7 7 14 14 8 8 3 3 6 6 4 4 8 8 2 2 16 16 5 5 5 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 7 7 12 12 8 8 14 14 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 3 5 3 5 1 9 1 9 12 16 12 16 2 5 2 5 6 9 6 9 17 18 19 17 18 19 8 10 8 10 6 21 6 21 2 3 11 15 3 9 4 21 4 10 4 10 1 2 1 2 5 15 5 15 22 23 24 22 23 24 -0.7223 179.2946 179.5365 -0.4465 179.8716 -0.3862 -0.4466 179.2956 0.3269 -179.86 -179.3951 0.4181 1.7608 -178.2602 177.4079 -2.6131 178.2321 -1.6543 2.6461 -177.2403 -87.8448 151.8256 32.5641 87.8213 -32.5082 -151.7697 -0.2141 179.4568 -179.9309 -0.26 0.0844 -179.8472 179.8033 -0.1283 0.3624 -179.618 -0.1537 179.8955 179.8779 -0.2274 0.0855 -179.9864 -179.8154 0.4735 0.2805 -179.4305 0.6127 -179.1034 -179.7639 0.5201 -0.1165 179.8295 -179.9031 0.0429 60.6695 -179.165 -59.0176 -119.2723 0.8933 121.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5474 LenP2D= 18987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00371 0.01442 0.01635 0.01753 0.01857 0.01918 0.02015 0.02082 0.02127 0.02216 0.02270 0.02287 0.02393 0.02775 0.03034 0.03438 0.07426 0.07512 0.07591 0.07762 0.13460 0.15157 0.15965 0.16000 0.16012 0.16027 0.16119 0.16360 0.19330 0.22557 0.23605 0.24123 0.24643 0.25015 0.25148 0.25288 0.25674 0.26400 0.29071 0.34066 0.34155 0.34280 0.34291 0.34356 0.34813 0.35567 0.35806 0.35915 0.36749 0.38932 0.39984 0.41405 0.43081 0.44651 0.45745 0.46810 0.47838 0.48339 0.48801 0.50259 0.52267 0.54145 0.59277 0.61435 0.89724 RFO step: Lambda=-3.06391745D-08. 1 2 0.00070203 0.00000062 0.00000060 0.00000005 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 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 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 2.39359 2.68935 2.72289 2.66412 2.62929 2.61231 2.78721 2.64957 2.61510 1.92715 2.53237 2.68064 2.63200 2.56160 2.67654 2.72044 2.63593 2.05002 2.83359 2.08393 2.07840 2.08380 2.05404 2.08843 2.08378 2.08867 2.20598 1.84549 2.23172 2.03624 2.09715 2.14979 1.87298 2.17586 2.23435 1.83265 1.81888 2.10525 1.95804 2.21990 2.20997 2.12770 1.94552 1.82376 2.26561 2.19381 2.14303 2.24274 1.89741 1.85646 2.11088 2.31584 1.93215 2.10664 2.24440 1.91913 1.88114 1.91867 1.92673 1.89127 1.92712 1.96364 2.14964 2.16991 1.93291 1.93954 1.93355 1.89367 1.86900 1.89305 -0.00054 3.14094 -3.14152 -0.00004 -3.14124 0.00043 -0.00039 3.14127 0.00009 3.14145 -3.14088 0.00048 0.00048 -3.14099 3.14136 -0.00010 3.14151 -0.00039 0.00065 -3.14126 -1.04339 3.13870 1.03740 2.09745 -0.00365 -2.10494 0.00007 3.14144 -3.14130 0.00007 0.00001 3.14152 3.14137 -0.00031 -0.00002 3.14145 0.00008 3.14086 3.14144 0.00014 -0.00009 -3.14159 -3.14145 0.00035 -0.00013 -3.14151 0.00001 3.14153 3.14134 -0.00033 -0.00011 -3.14081 -3.14143 0.00106 1.02246 3.12860 -1.04880 -2.12011 -0.01397 2.09182 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00008 -0.00011 0.00003 -0.00003 -0.00003 0.00006 0.00002 0.00005 -0.00006 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00007 -0.00001 0.00002 0.00008 0.00011 0.00011 0.00000 0.00000 -0.00009 0.00001 0.00000 0.00010 0.00005 -0.00001 0.00002 -0.00004 -0.00010 -0.00010 -0.00007 -0.00007 0.00048 0.00054 0.00051 0.00045 0.00051 0.00049 0.00011 -0.00020 -0.00010 -0.00042 -0.00006 -0.00006 0.00016 0.00016 -0.00003 0.00002 -0.00002 0.00001 0.00009 0.00009 -0.00002 -0.00002 -0.00013 0.00017 -0.00013 0.00017 0.00022 0.00021 -0.00016 -0.00016 0.00007 0.00003 -0.00005 -0.00008 0.00042 0.00040 0.00040 0.00046 0.00044 0.00044 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00005 0.00005 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00008 0.00009 -0.00010 0.00016 0.00007 0.00000 -0.00004 -0.00008 0.00000 0.00003 -0.00004 0.00002 0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00003 -0.00014 0.00003 -0.00014 0.00004 0.00007 0.00004 0.00007 -0.00003 0.00005 -0.00003 0.00006 -0.00010 0.00010 -0.00005 0.00015 -0.00021 0.00007 -0.00026 0.00001 0.00071 0.00068 0.00063 0.00077 0.00074 0.00069 0.00009 -0.00011 -0.00025 -0.00045 -0.00026 -0.00001 0.00010 0.00034 0.00024 0.00006 -0.00026 -0.00005 0.00001 -0.00024 0.00030 0.00006 -0.00014 0.00004 0.00010 0.00028 0.00016 0.00013 -0.00008 -0.00011 0.00018 -0.00006 0.00008 -0.00015 0.00152 0.00150 0.00152 0.00178 0.00176 0.00178 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00004 0.00003 -0.00006 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00007 0.00004 0.00002 -0.00006 0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00001 -0.00004 0.00006 -0.00001 -0.00007 0.00008 -0.00002 0.00004 0.00010 -0.00003 -0.00007 -0.00002 0.00002 0.00008 -0.00010 0.00004 0.00005 -0.00005 -0.00008 0.00002 0.00002 -0.00004 -0.00016 0.00006 -0.00006 0.00015 0.00018 0.00004 0.00007 -0.00012 0.00007 -0.00002 0.00016 -0.00006 0.00008 -0.00003 0.00011 -0.00030 -0.00003 -0.00033 -0.00005 0.00119 0.00121 0.00115 0.00122 0.00124 0.00118 0.00020 -0.00031 -0.00035 -0.00086 -0.00032 -0.00007 0.00026 0.00050 0.00021 0.00008 -0.00029 -0.00004 0.00010 -0.00015 0.00029 0.00004 -0.00027 0.00021 -0.00003 0.00045 0.00038 0.00034 -0.00023 -0.00027 0.00025 -0.00002 0.00004 -0.00024 0.00194 0.00190 0.00192 0.00223 0.00219 0.00222 2.39358 2.68933 2.72288 2.66416 2.62926 2.61229 2.78717 2.64960 2.61504 1.92715 2.53237 2.68068 2.63203 2.56164 2.67656 2.72048 2.63594 2.05002 2.83358 2.08393 2.07843 2.08381 2.05404 2.08844 2.08379 2.08865 2.20596 1.84551 2.23172 2.03626 2.09708 2.14984 1.87300 2.17580 2.23439 1.83266 1.81886 2.10527 1.95803 2.21989 2.21000 2.12766 1.94552 1.82375 2.26563 2.19381 2.14309 2.24269 1.89740 1.85645 2.11084 2.31590 1.93214 2.10657 2.24448 1.91911 1.88118 1.91877 1.92670 1.89120 1.92710 1.96365 2.14972 2.16981 1.93295 1.93959 1.93350 1.89359 1.86902 1.89307 -0.00058 3.14078 -3.14147 -0.00011 -3.14108 0.00061 -0.00035 3.14134 -0.00003 3.14152 -3.14090 0.00064 0.00042 -3.14090 3.14134 0.00002 3.14121 -0.00042 0.00032 -3.14131 -1.04220 3.13991 1.03855 2.09867 -0.00240 -2.10376 0.00027 3.14113 3.14154 -0.00079 -0.00031 3.14144 -3.14156 0.00019 0.00019 3.14153 -0.00021 3.14082 3.14154 -0.00002 0.00020 -3.14155 3.14146 0.00057 -0.00016 -3.14106 0.00039 -3.14131 3.14110 -0.00060 0.00014 -3.14083 -3.14139 0.00082 1.02440 3.13049 -1.04688 -2.11787 -0.01178 2.09404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.003588 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.332582e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 4 5 5 6 6 8 9 11 11 12 13 13 13 14 15 15 15 10 7 10 11 7 8 13 9 14 20 7 12 8 14 9 10 12 16 15 17 18 19 21 22 23 24 1.2666 1.4231 1.4409 1.4098 1.3914 1.3824 1.4749 1.4021 1.3838 1.0198 1.3401 1.4185 1.3928 1.3555 1.4164 1.4396 1.3949 1.0848 1.4995 1.1028 1.0998 1.1027 1.087 1.1051 1.1027 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 7 10 7 7 8 9 9 14 7 8 2 2 3 3 3 6 4 4 8 1 1 2 2 2 12 5 5 11 3 3 3 17 17 18 4 4 6 12 12 12 22 22 23 2 2 2 3 3 3 4 4 4 5 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 14 14 14 15 15 15 15 15 15 10 11 11 8 13 13 14 20 20 12 14 3 5 5 6 9 9 8 10 10 2 9 9 12 16 16 11 15 15 17 18 19 18 19 19 6 21 21 22 23 24 23 24 24 126.3931 105.7387 127.8682 116.6679 120.1581 123.1741 107.3138 124.6676 128.0186 105.0029 104.2143 120.6218 112.1872 127.191 126.6221 121.908 111.4699 104.494 129.8102 125.6959 122.7868 128.4998 108.7134 106.3673 120.9446 132.6881 110.7039 120.7015 128.5946 109.9581 107.7812 109.9314 110.3937 108.3615 110.4159 112.508 123.1655 124.3265 110.7479 111.1276 110.7844 108.4993 107.086 108.4639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 7 7 11 11 7 7 10 10 8 8 13 13 7 7 13 13 7 7 7 8 8 8 14 14 20 20 9 9 20 20 12 12 7 7 14 14 8 8 3 3 6 6 4 4 8 8 2 2 16 16 5 5 5 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 13 13 9 9 9 9 14 14 14 14 7 7 12 12 8 8 14 14 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 3 5 3 5 1 9 1 9 12 16 12 16 2 5 2 5 6 9 6 9 17 18 19 17 18 19 8 10 8 10 6 21 6 21 2 3 11 15 3 9 4 21 4 10 4 10 1 2 1 2 5 15 5 15 22 23 24 22 23 -0.0312 179.9623 -179.996 -0.0025 -179.9795 0.0245 -0.0224 179.9817 0.0052 179.9918 -179.959 0.0276 0.0273 -179.9652 179.9869 -0.0056 179.9955 -0.0225 0.0371 -179.9809 -59.7819 179.8341 59.4387 120.175 -0.209 -120.6043 0.0041 179.9912 180.0169 0.004 0.0006 179.9956 -180.0128 -0.0178 -0.0012 179.9918 0.0047 179.9581 179.9913 0.0077 -0.005 -180.0 180.0081 0.0203 -0.0075 -179.9953 0.0008 -180.0036 179.9854 -0.0189 -0.0063 -179.955 -179.9906 0.0606 58.5827 179.2554 -60.092 -121.4731 -0.8004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.1291999999999 AuxInfo=1/0/N:15,13,11,14,12,9,8,10,7,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:24O1NNNN2N2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s2s3s5;s3s6;s4s8;s1s2s9;s2;s5s11;s3;s4s6;s12;s11;s13;s13;s13;s4;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265255 0.000000 4.063486 2.393564 0.000000 3.089570 3.716882 3.482000 0.000000 4.494037 2.233822 2.456159 5.416047 0.000000 4.651479 4.110461 2.460099 2.237776 4.899127 0.000000 3.561633 1.400717 1.380634 4.100656 1.319716 3.691598 0.000000 3.615165 2.753924 1.368176 2.178585 3.658821 1.366763 2.388947 0.000000 2.382248 2.385412 2.384142 1.361827 4.076334 2.269339 2.770936 1.379631 0.000000 1.223173 1.407902 2.842519 2.557026 3.573226 3.630760 2.474177 2.467400 1.434398 0.000000 2.857765 1.368752 3.529294 5.004444 2.270634 5.464761 2.232314 4.101186 3.713021 2.507005 0.000000 4.152591 2.177333 3.510192 5.850640 1.372391 5.814370 2.145308 4.476091 4.494043 3.561980 1.374519 0.000000 5.516370 3.722198 1.454389 4.614409 2.959944 2.952541 2.441432 2.448212 3.716926 4.295889 4.667184 4.275874 0.000000 4.364552 4.498416 3.460226 1.373558 5.764532 1.318894 4.469419 2.119401 2.194575 3.613197 5.858656 6.472040 4.213262 0.000000 5.414339 3.619871 4.861532 7.316045 2.467826 7.235520 3.544422 5.915850 5.961914 4.970918 2.558580 1.470768 5.402753 7.936178 0.000000 2.713817 2.152801 4.495628 5.396095 3.331956 6.211899 3.266277 4.877403 4.227734 2.843528 1.081272 2.250061 5.707343 6.421705 3.032149 0.000000 5.953268 4.184490 2.101236 5.015705 3.335410 3.327265 2.944697 2.953479 4.179632 4.758074 5.069112 4.624765 1.095455 4.561651 5.671322 6.098498 0.000000 6.040885 4.486126 2.119725 4.623538 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0.00640 0.03646 -0.00668 0.00440 -0.00755 0.00021 -0.01315 0.00564 0.02295 0.01556 0.01791 -0.10603 -0.00709 0.03259 -0.02469 -0.06824 -0.09867 0.04197 0.01268 0.00556 0.02507 0.01261 0.07297 -0.00425 0.07427 0.05904 0.00765 0.06979 0.26257 0.02672 -0.04712 0.05213 -0.09133 -0.36827 -0.64863 -0.03146 0.05141 0.23224 -0.49296 0.01724 -0.50878 0.30299 1.02959 0.24687 1.63022 -0.11256 0.65468 0.47225 0.25795 -0.09561 -0.04493 0.32301 -0.25282 0.11233 0.11295 -0.05994 -0.12703 0.01906 0.10915 0.08844 0.06138 0.25083 0.33968 0.27142 0.01262 0.24059 -0.11597 0.26436 -0.17526 0.06722 -0.41766 -0.23080 -0.16027 -0.14303 -0.00310 0.05836 0.00421 0.16456 -0.43466 0.89551 0.00496 0.08983 -0.05294 0.29996 -0.00335 -0.14108 0.01862 0.06441 -0.16747 -0.38022 -0.05801 -0.14288 0.26052 0.03303 0.00474 -0.20829 -0.02834 -0.14947 0.26381 -0.16574 0.14096 -0.16874 0.05289 -1.26847 -0.38799 -0.59629 0.71754 -0.63213 0.62389 -1.81842 -0.99442 0.38644 -0.00015 -0.06485 0.06343 -0.12896 0.11729 0.57745 -0.00707 0.63201 0.17925 -0.42918 -0.08057 -0.14605 0.03632 -0.06047 -0.05904 -0.01494 0.03014 0.00344 0.01551 -0.10020 0.06251 -0.04877 -0.00092 0.00909 -0.02602 -0.01137 -0.00509 0.00442 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85926 0.96826 0.84674 1.31623 1.06068 1.03551 0.44544 0.20246 0.37169 1.15918 0.83093 0.84231 0.66211 1.01641 0.99351 1.11577 0.10247 0.07062 0.41799 1.15900 0.83120 0.81865 0.67705 0.97063 0.98933 1.18458 -0.00208 0.07491 0.39338 1.15911 0.83107 0.83657 0.70417 0.98896 1.02292 1.13344 0.09543 0.13855 0.43728 1.15963 0.83042 0.87577 0.73472 0.92068 1.12851 0.92174 -0.06843 0.26841 0.30272 1.15968 0.83036 0.88404 0.72121 0.91615 1.13678 0.90289 -0.03482 0.24594 0.29844 1.17420 0.81433 0.77343 0.19671 0.89580 0.81205 0.89767 -0.00428 0.11801 0.18857 1.17416 0.81404 0.76523 0.27118 0.86184 0.91271 0.86917 -0.07277 0.09163 0.20772 1.17405 0.81405 0.74577 0.31971 0.84996 0.92068 0.92495 -0.03038 0.00808 0.23531 1.17433 0.81397 0.78697 0.14010 0.88590 0.88032 0.80112 0.12686 0.07189 0.15720 1.17421 0.81417 0.75059 0.46556 0.78767 0.98505 0.88289 0.07130 0.17050 0.25650 1.17433 0.81407 0.76655 0.32274 0.92907 0.85875 0.81376 -0.14146 0.00233 0.22447 1.17417 0.81437 0.73412 0.70236 0.99652 0.75020 0.97313 0.19457 0.07890 0.22156 1.17433 0.81416 0.77738 0.42521 0.96710 0.80743 0.82519 0.13411 0.12268 0.20268 1.17413 0.81430 0.72697 0.69506 0.88390 0.94220 0.93874 0.15969 0.23121 0.22275 0.50851 0.19036 0.51334 0.24075 0.50927 0.23099 0.50825 0.22530 0.48698 0.17441 0.51419 0.21471 0.51114 0.24749 0.51359 0.25870 0.51113 0.24755 2.7163 -0.1781 0.0539 2.7226 -70.4691 -92.0407 -87.4313 5.1223 0.1564 0.2704 12.8446 -8.7270 -4.1176 5.1223 0.1564 0.2704 55.4364 -26.9814 0.3827 11.8532 59.1074 0.1745 3.5956 1.2160 -0.9443 0.2899 -2349.2903 -1127.7724 -99.3366 106.9166 2.7268 8.3535 5.1486 0.0476 -2.2535 -629.8419 -494.8860 -197.0386 3.9208 0.3787 6.3083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.1291999999999 AuxInfo=1/0/N:15,13,11,14,12,9,8,10,7,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:24O1NNNN2N2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s2s3s5;s3s6;s4s8;s1s2s9;s2;s5s11;s3;s4s6;s12;s11;s13;s13;s13;s4;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378478 0.000000 4.252510 2.445081 0.000000 3.126949 3.714809 3.556049 0.000000 4.666420 2.293797 2.446587 5.456617 0.000000 4.757921 4.116210 2.479501 2.277881 4.904771 0.000000 3.703224 1.423141 1.391361 4.119136 1.340072 3.691574 0.000000 3.730448 2.736719 1.382373 2.228451 3.642236 1.392795 2.360791 0.000000 2.438649 2.340858 2.446795 1.402094 4.083014 2.321643 2.755774 1.416362 0.000000 1.266634 1.440894 2.987005 2.573499 3.676237 3.705268 2.556331 2.541246 1.439593 0.000000 2.992579 1.409793 3.584107 5.050046 2.314518 5.505314 2.258602 4.116107 3.714210 2.560779 0.000000 4.314931 2.245324 3.554897 5.914470 1.418535 5.861776 2.189114 4.497079 4.515973 3.653978 1.394875 0.000000 5.726742 3.796539 1.474928 4.727855 2.949708 3.022535 2.484603 2.513499 3.817141 4.461723 4.730404 4.320324 0.000000 4.426613 4.504195 3.518147 1.383849 5.797907 1.355541 4.487466 2.168999 2.244056 3.657045 5.908167 6.537244 4.320159 0.000000 5.597060 3.716596 4.924850 7.408976 2.536268 7.308405 3.616839 5.963188 6.012550 5.086157 2.608364 1.499471 5.454048 8.029614 0.000000 2.807725 2.176511 4.554154 5.432690 3.382259 6.250733 3.290984 4.892312 4.220346 2.859615 1.084824 2.274737 5.775150 6.463946 3.088567 0.000000 6.177384 4.131587 2.121762 5.401876 2.935913 3.773395 2.787604 3.227889 4.439013 4.941170 4.888112 4.304055 1.102771 5.040490 5.283791 5.945529 0.000000 6.178042 4.536919 2.091850 4.591704 4.016758 2.521851 3.370918 2.569562 3.984005 4.923676 5.625368 5.354278 1.099841 3.877385 6.538004 6.628405 1.808604 0.000000 6.177287 4.129657 2.121372 5.404600 2.931037 3.777203 2.784844 3.229934 4.440453 4.941067 4.884940 4.299611 1.102698 5.044304 5.278334 5.942663 1.788343 1.808788 0.000000 3.046348 4.255624 4.499778 1.019804 6.215842 3.260561 4.900626 3.216247 2.152329 2.916124 5.476830 6.499899 5.727224 2.166442 7.968350 5.673187 6.379550 5.611429 6.382244 0.000000 5.304541 5.579831 4.536124 2.177669 6.864340 2.163489 5.563642 3.223494 3.285589 4.660195 6.979322 7.624089 5.182443 1.086950 9.115974 7.498513 5.893436 4.577135 5.897808 2.608764 0.000000 6.260540 4.302858 5.222045 7.904706 2.842719 7.638309 4.016517 6.340730 6.513477 5.685335 3.325184 2.154965 5.571649 8.438250 1.105149 3.849607 5.182615 6.658417 5.472787 8.510194 9.514822 0.000000 5.593060 4.099337 5.712720 7.802287 3.453283 7.988488 4.342088 6.608331 6.440007 5.326887 2.767789 2.157846 6.402912 8.573072 1.102690 2.839011 6.271787 7.465713 6.270576 8.242774 9.656891 1.791818 0.000000 6.250988 4.299790 5.229921 7.903254 2.853376 7.643892 4.021758 6.345013 6.512433 5.680106 3.317454 2.155522 5.585479 8.440451 1.105279 3.836251 5.496731 6.670811 5.191119 8.506313 9.517136 1.777854 1.791524 0.000000 1.1766912 0.4898866 0.3474094 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5452 LenP2D= 18817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.02D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -696.173911117629 -696.243406815914 -0.069495698285 -696.360092171816 -0.116685355902 -695.703957519518 0.656134652298 -696.395460284883 -0.691502765365 -696.454097871916 -0.058637587033 -696.456122170731 -0.002024298815 -696.457077328430 -0.000955157699 -696.457106661294 -0.000029332864 -696.457115580500 -0.000008919205 -696.457067591288 0.000047989212 -696.457067474530 0.000000116758 -696.457067871121 -0.000000396591 -696.457067948426 -0.000000077305 -696.457067991777 -0.000000043350 -696.457067992655 -0.000000000879 -696.457067992718 -0.000000000062 -696.457067992726 -0.000000000009 -696.457067992725 0.000000000001 -696.457067993 19 6.945903445078e+02 -3.592059547828e+03 1.216992936500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06865585e+00 -7.00776038e-02 2.11900836e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002670832 0.073348197 0.000306339 0.033450578 -0.014720018 -0.000833238 -0.005406530 -0.025596437 -0.003593440 0.022546165 0.016696315 0.000533560 0.001974243 -0.040055562 -0.000399937 -0.000063697 -0.037776957 -0.000502929 0.015340974 0.008772964 0.000169934 -0.018388322 -0.008941077 -0.000132783 -0.035470594 0.010996037 -0.000508037 0.007704612 -0.022560411 -0.000069680 -0.014107377 0.022881392 0.000392424 -0.021507166 0.007486734 -0.000124922 -0.000715981 -0.017917845 -0.001542495 0.028662916 0.017348868 0.000298644 -0.011862827 0.002412482 -0.000006483 0.000406797 0.001528303 0.000040470 -0.000312987 -0.003339081 0.005814794 0.005977190 0.004404580 -0.000166462 -0.006017881 0.004465496 -0.000016392 0.000068626 0.007036298 0.000014089 0.004606354 -0.001956812 0.000034695 -0.003601743 -0.004708116 0.004378919 -0.002388161 0.004999368 0.000024794 -0.003566020 -0.004804719 -0.004111862 0.073348197 0.015423557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.476663165295 -696.476677703495 -0.000014538200 -696.476677696896 0.000000006599 -696.476677708457 -0.000000011561 -696.476677710369 -0.000000001911 -696.476677710474 -0.000000000105 -696.476677710485 -0.000000000011 -696.476677710478 0.000000000007 -696.476677710 8 6.934191958626e+02 -3.557600204415e+03 1.200546680420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 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 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 -18.752154 -14.084594 -14.079240 -14.073999 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1.851831 2.050757 1.453980 2.225898 1.674369 1.982700 1.910616 2.023072 1.789704 1.417997 1.765343 2.270090 1.566856 1.594467 1.274687 1.654305 1.811826 1.677557 1.862530 1.218679 1.562723 0.865269 1.417746 1.427283 0.936674 1.669398 2.096539 1.419781 1.523591 1.949842 1.217293 1.359007 1.296142 1.318889 1.915358 1.643447 1.274951 1.683424 1.655960 2.009529 2.269888 1.374488 1.673844 2.453438 1.335582 2.579864 1.796011 2.092897 2.435542 1.466388 2.607260 1.432331 2.772935 2.800108 2.671586 2.456638 1.626653 2.427519 2.285246 3.319440 2.326913 1.918666 3.031480 2.086922 2.651973 2.184772 2.419685 2.107763 2.011119 2.198551 2.641635 2.346044 2.703799 2.324956 2.807666 2.614518 2.541509 2.779861 2.846589 2.667686 2.726230 2.558476 2.900622 2.985446 2.668713 2.811537 2.814767 2.868412 2.522423 2.771587 2.538672 2.642531 2.787604 2.752607 2.678156 2.816853 3.050448 3.018551 2.825180 3.631856 3.838982 4.121198 4.211634 4.122782 5.193375 57.406836 57.401860 57.408276 57.397327 57.392462 57.402399 57.400106 57.388508 57.390177 80.074083 80.073090 80.071822 80.069599 80.069131 105.842573 6.934191958626D+02 PT1893.600S 2017-08-27T19:11:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N N N C C C C C C C C C H H H H H H H H H -0.238674 -0.211296 -0.096653 -0.347519 -0.074166 -0.060673 0.133519 0.105085 0.037832 0.161343 -0.358441 0.235394 -0.639887 -0.250266 -0.788953 0.301131 0.245908 0.259748 0.266451 0.338612 0.271104 0.241369 0.227710 0.241325 0.00000 -13.99111 -10.02637 -10.00719 -9.99451 -9.99224 -9.96481 -9.94005 -9.93579 -9.92828 -9.89153 -0.98647 -0.96433 -0.94653 -0.90032 -0.83277 -0.82765 -0.73038 -0.70743 -0.66805 -0.65662 -0.60973 -0.59682 -0.57807 -0.55778 -0.50975 -0.50498 -0.47946 -0.45517 -0.44294 -0.42846 -0.41817 -0.40939 -0.40483 -0.40260 -0.36897 -0.36764 -0.36525 -0.35718 -0.34152 -0.33819 -0.31107 -0.27260 -0.25798 -0.24995 -0.23904 -0.22088 -0.21777 -0.18418 -0.08187 -0.02847 -0.02001 0.02039 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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 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 -18.75215 -14.08459 -14.07924 -14.07400 -14.02127 -13.99111 -10.02637 -10.00719 -9.99451 -9.99224 -9.96481 -9.94005 -9.93579 -9.92828 -9.89153 -0.98647 -0.96433 -0.94653 -0.90032 -0.83277 -0.82765 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-0.30492 0.06384 -0.05541 0.13650 0.23504 0.04780 -0.22096 -0.00868 -0.20422 -0.20947 -0.24653 0.49172 -0.19282 -0.22013 -1.13767 -0.44188 -0.45778 0.83064 0.43432 -1.31843 0.03875 -1.37506 -1.01120 0.02863 0.15445 -0.16223 -0.18937 0.05914 0.53144 -0.27476 0.56144 0.13641 -0.43487 -0.15403 -0.12091 0.05002 -0.05955 -0.04354 -0.03127 0.02919 0.00574 -0.01536 -0.10044 0.05908 -0.04485 -0.00101 0.00790 -0.02691 -0.01071 -0.00805 0.00459 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13253 0.85916 0.97428 0.86458 1.30484 1.02265 1.04352 0.44931 0.21690 0.38501 1.15927 0.83092 0.83834 0.70476 0.99974 0.96981 1.10950 0.13527 0.07271 0.42591 1.15907 0.83115 0.82005 0.69644 0.96435 0.98029 1.17211 0.01521 0.07843 0.39632 1.15916 0.83108 0.83414 0.72621 0.97582 1.01335 1.12798 0.11678 0.14676 0.44199 1.15977 0.83031 0.88140 0.77880 0.90186 1.10411 0.91564 -0.04322 0.27701 0.31478 1.15980 0.83028 0.88839 0.75784 0.89914 1.11221 0.90066 -0.01396 0.25848 0.31056 1.17427 0.81435 0.77550 0.20766 0.88658 0.80157 0.88820 -0.01988 0.10502 0.19455 1.17425 0.81408 0.76507 0.30120 0.85277 0.89459 0.85389 -0.07634 0.09320 0.20924 1.17416 0.81410 0.74548 0.36049 0.82753 0.90154 0.91974 -0.05116 -0.01649 0.25030 1.17444 0.81400 0.78392 0.19756 0.86515 0.86671 0.78612 0.14194 0.05035 0.16654 1.17430 0.81420 0.75266 0.47109 0.76834 0.97556 0.87410 0.06264 0.15467 0.26536 1.17442 0.81413 0.76424 0.36498 0.91162 0.84172 0.80302 -0.13899 -0.00281 0.23078 1.17423 0.81435 0.73648 0.71578 0.99374 0.72798 0.97282 0.19169 0.07409 0.21630 1.17440 0.81421 0.77835 0.43273 0.95823 0.79705 0.81214 0.12525 0.11275 0.20925 1.17418 0.81433 0.72483 0.71518 0.86869 0.93742 0.93340 0.16022 0.23048 0.22404 0.50741 0.19929 0.50819 0.23856 0.50607 0.22946 0.50818 0.23844 0.48274 0.17618 0.51026 0.21875 0.50676 0.25352 0.50986 0.26351 0.50675 0.25367 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 O N N N N N C C C C C C C C C H H H H H H H H H -0.252785 -0.246229 -0.113418 -0.373291 -0.120446 -0.103401 0.172163 0.118024 0.074308 0.153263 -0.312914 0.236892 -0.617448 -0.214357 -0.782771 0.293303 0.253247 0.264475 0.253381 0.341080 0.270994 0.239722 0.226631 0.239577 0.00000 9.84824304e-01 -1.99824518e-01 -8.77099140e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5032 -0.5079 -0.0223 2.5543 -69.1905 -92.5545 -88.3292 4.9238 -0.1842 -0.0285 14.1676 -9.1965 -4.9711 4.9238 -0.1842 -0.0285 50.7403 -34.8714 -1.5012 10.1395 57.4529 -1.1128 1.7968 -0.0809 -0.3988 -0.5606 -2343.5962 -1209.2631 -101.4222 99.5060 7.6633 -4.7874 2.6555 13.5587 2.3417 -645.7463 -507.0352 -208.5062 0.2216 4.1337 5.9860 0 -696.4766777 7.432E-9 2.002E-5 10.5332441,-6.8373468,-3.6958973,3.6606936,-0.1369797,-0.0212218 C01 [X(C9H9N5O1)] 0.9848243 -0.1998245 -0.008771 @ 0.000004178 0.000002450 0.000001298 -0.000032587 -0.000051079 -0.000005979 0.000008096 -0.000059748 0.000023983 -0.000030536 0.000007314 0.000001104 -0.000020164 -0.000020898 -0.000004186 -0.000003801 0.000006457 0.000009902 0.000042335 0.000031169 -0.000004568 -0.000002429 -0.000035527 -0.000023117 0.000005286 0.000028416 0.000020857 0.000009987 0.000042954 -0.000010835 0.000011424 0.000017177 0.000033730 -0.000013753 0.000021150 -0.000028419 -0.000012762 0.000066166 0.000012931 0.000018619 -0.000024233 -0.000005031 -0.000001726 -0.000012360 -0.000002494 -0.000001719 0.000001948 0.000003217 -0.000004157 0.000015251 -0.000007215 0.000013027 -0.000022305 -0.000008011 -0.000000101 -0.000015853 -0.000012143 0.000011424 -0.000004971 -0.000002464 0.000002208 -0.000000477 0.000002357 -0.000002716 0.000012561 0.000010621 -0.000005567 0.000003593 -0.000009722 0.000005435 -0.000009155 0.000004183 194.1291999999999 AuxInfo=1/0/N:15,13,11,14,12,9,8,10,7,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:24O1NNNN2N2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s2s3s5;s3s6;s4s8;s1s2s9;s2;s5s11;s3;s4s6;s12;s11;s13;s13;s13;s4;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000122034 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.1291999999999 0 1 AuxInfo=1/0/N:15,13,11,14,12,9,8,10,7,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:24O1NNNN2N2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s2s3s5;s3s6;s4s8;s1s2s9;s2;s5s11;s3;s4s6;s12;s11;s13;s13;s13;s4;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20377.inp" -scrdir="/scratch/" chk=000122034-Freq.chk nprocshared=8 mem=21GB #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 000122034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000104 0.000026 0.023762 0.005392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.770876e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.1576574315 168 396 168 53 53 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 24 24 24 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 0 194.1291999999999 AuxInfo=1/0/N:15,13,11,14,12,9,8,10,7,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:24O1NNNN2N2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s2s3s5;s3s6;s4s8;s1s2s9;s2;s5s11;s3;s4s6;s12;s11;s13;s13;s13;s4;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378478 0.000000 4.252509 2.445081 0.000000 3.126949 3.714808 3.556048 0.000000 4.666421 2.293797 2.446587 5.456616 0.000000 4.757921 4.116211 2.479500 2.277881 4.904770 0.000000 3.703224 1.423141 1.391360 4.119135 1.340073 3.691573 0.000000 3.730448 2.736719 1.382373 2.228450 3.642236 1.392795 2.360791 0.000000 2.438650 2.340858 2.446794 1.402094 4.083014 2.321642 2.755774 1.416361 0.000000 1.266634 1.440894 2.987005 2.573499 3.676237 3.705269 2.556331 2.541246 1.439593 0.000000 2.992580 1.409793 3.584106 5.050045 2.314518 5.505314 2.258602 4.116107 3.714210 2.560778 0.000000 4.314932 2.245324 3.554897 5.914470 1.418535 5.861776 2.189114 4.497079 4.515973 3.653978 1.394875 0.000000 5.726742 3.796539 1.474928 4.727855 2.949708 3.022535 2.484602 2.513500 3.817141 4.461723 4.730403 4.320323 0.000000 4.426613 4.504195 3.518147 1.383850 5.797907 1.355542 4.487466 2.169000 2.244056 3.657046 5.908167 6.537244 4.320160 0.000000 5.597060 3.716596 4.924850 7.408976 2.536268 7.308405 3.616839 5.963188 6.012550 5.086157 2.608364 1.499472 5.454048 8.029615 0.000000 2.807725 2.176510 4.554154 5.432690 3.382260 6.250733 3.290984 4.892312 4.220346 2.859615 1.084824 2.274738 5.775150 6.463947 3.088568 0.000000 6.177384 4.131587 2.121762 5.401875 2.935913 3.773394 2.787604 3.227889 4.439013 4.941169 4.888112 4.304055 1.102770 5.040490 5.283791 5.945529 0.000000 6.178042 4.536919 2.091851 4.591704 4.016758 2.521851 3.370918 2.569563 3.984005 4.923676 5.625368 5.354278 1.099842 3.877385 6.538005 6.628406 1.808604 0.000000 6.177287 4.129657 2.121372 5.404600 2.931037 3.777203 2.784844 3.229935 4.440453 4.941067 4.884940 4.299611 1.102698 5.044304 5.278335 5.942664 1.788343 1.808788 0.000000 3.046347 4.255623 4.499777 1.019804 6.215842 3.260561 4.900626 3.216246 2.152328 2.916124 5.476830 6.499898 5.727223 2.166442 7.968350 5.673186 6.379549 5.611428 6.382244 0.000000 5.304541 5.579831 4.536123 2.177670 6.864340 2.163489 5.563641 3.223494 3.285588 4.660195 6.979322 7.624089 5.182443 1.086950 9.115974 7.498513 5.893436 4.577135 5.897808 2.608763 0.000000 6.260541 4.302858 5.222046 7.904706 2.842719 7.638309 4.016518 6.340730 6.513477 5.685335 3.325184 2.154965 5.571649 8.438251 1.105149 3.849608 5.182615 6.658418 5.472787 8.510194 9.514822 0.000000 5.593061 4.099337 5.712720 7.802287 3.453284 7.988488 4.342089 6.608331 6.440008 5.326887 2.767789 2.157846 6.402912 8.573073 1.102690 2.839011 6.271787 7.465713 6.270577 8.242773 9.656891 1.791818 0.000000 6.250988 4.299790 5.229921 7.903254 2.853376 7.643892 4.021759 6.345012 6.512433 5.680105 3.317453 2.155521 5.585479 8.440451 1.105278 3.836251 5.496732 6.670812 5.191119 8.506313 9.517136 1.777855 1.791523 0.000000 C9H9N5O 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 0 194.1291999999999 AuxInfo=1/0/N:15,13,11,14,12,9,8,10,7,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:24O1NNNN2N2C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;s2s3s5;s3s6;s4s8;s1s2s9;s2;s5s11;s3;s4s6;s12;s11;s13;s13;s13;s4;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1766912 0.4898866 0.3474094 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= 5886 NPrTT= 30723 LenC2= 5452 LenP2D= 18817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.02D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -696.201655143623 -696.253182957210 -0.051527813587 -696.372683423461 -0.119500466251 -695.627490459487 0.745192963974 -696.409780208539 -0.782289749052 -696.471797288154 -0.062017079616 -696.475488026392 -0.003690738238 -696.476605906210 -0.001117879818 -696.476657302255 -0.000051396045 -696.476665508944 -0.000008206690 -696.476684100845 -0.000018591900 -696.476683854743 0.000000246102 -696.476684360437 -0.000000505694 -696.476684393123 -0.000000032685 -696.476684416434 -0.000000023311 -696.476684418052 -0.000000001618 -696.476684418087 -0.000000000035 -696.476684418096 -0.000000000009 -696.476684418110 -0.000000000014 -696.476684418 19 6.934191553994e+02 -3.557600112496e+03 1.200546615247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289524. IVT= 105898 IEndB= 105898 NGot= 2818572288 MDV= 2717696085 LenX= 2717696085 LenY= 2717667420 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190906. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 4.81D+02 1.49D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 2.61D+02 2.25D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 1.26D+00 1.40D-01. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 7.06D-04 3.30D-03. 61 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 2.03D-07 4.36D-05. 16 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 1.09D-11 4.41D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 9.41D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.958 -1.756 147.295 -0.026 -0.007 62.065 358.876 -8.499 369.361 -0.041 0.000 96.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851.900S 2017-08-27T19:13:21.000+02:00 -18.75215 -14.08459 -14.07924 -14.07400 -14.02127 -13.99111 -10.02637 -10.00719 -9.99451 -9.99224 -9.96481 -9.94005 -9.93580 -9.92829 -9.89153 -0.98648 -0.96434 -0.94653 -0.90032 -0.83278 -0.82765 -0.73038 -0.70743 -0.66805 -0.65662 -0.60973 -0.59682 -0.57807 -0.55779 -0.50975 -0.50498 -0.47946 -0.45517 -0.44294 -0.42846 -0.41818 -0.40939 -0.40483 -0.40260 -0.36897 -0.36764 -0.36525 -0.35718 -0.34152 -0.33819 -0.31107 -0.27260 -0.25798 -0.24995 -0.23904 -0.22088 -0.21777 -0.18418 -0.08187 -0.02847 -0.02001 0.02039 0.03697 0.06716 0.07507 0.07854 0.08553 0.10447 0.11412 0.12093 0.12879 0.13539 0.14678 0.15128 0.16556 0.16728 0.17240 0.18094 0.18478 0.19405 0.20514 0.21130 0.21750 0.23138 0.24551 0.24722 0.25818 0.26526 0.27443 0.27543 0.28184 0.28731 0.29760 0.31239 0.33308 0.33476 0.33883 0.34110 0.35307 0.36024 0.37270 0.38580 0.39940 0.40903 0.41977 0.43593 0.44598 0.44838 0.46753 0.46871 0.49253 0.50959 0.52209 0.53419 0.55258 0.56223 0.57541 0.57712 0.60716 0.61109 0.64669 0.65791 0.68082 0.71826 0.71964 0.73183 0.75145 0.77272 0.79858 0.81257 0.82573 0.83870 0.85257 0.87563 0.89979 0.90839 0.94568 0.96661 0.98519 1.01940 1.05279 1.06306 1.06789 1.07312 1.10074 1.12274 1.14366 1.15307 1.20227 1.20840 1.28807 1.29046 1.36482 1.40279 1.45806 1.47751 1.54022 1.70895 22.31035 22.42250 22.42923 22.48141 22.54964 22.57839 22.61907 22.66874 22.69150 31.44082 31.45121 31.49389 31.53177 31.56882 41.55679 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 O N N N N N C C C C C C C C C H H H H H H H H H -0.252776 -0.246253 -0.113422 -0.373291 -0.120470 -0.103416 0.172197 0.118013 0.074333 0.153249 -0.312898 0.236910 -0.617444 -0.214347 -0.782764 0.293293 0.253245 0.264475 0.253377 0.341079 0.270991 0.239719 0.226627 0.239574 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 O N N N N N C C C C C C C C C -0.252776 -0.246253 -0.113422 -0.032212 -0.120470 -0.103416 0.172197 0.118013 0.074333 0.153249 -0.019605 0.236910 0.153653 0.056644 -0.076844 0.00000 9.80468292e-01 2.20340352e-01 3.96382987e-04 2.02958425e+02 -1.75601564e+00 1.47295182e+02 -2.60314062e-02 -7.23244660e-03 6.20651812e+01 -8.4649 -5.1777 0.0005 0.0007 0.0009 7.0513 74.2608 105.1109 107.7372 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 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 74.2584 105.1029 107.7233 122.2970 176.5793 192.1598 193.1996 215.8238 263.3948 291.5354 335.0781 368.8305 396.8231 400.5773 503.6109 510.0753 597.4016 627.2548 655.3698 667.5021 677.4431 684.3317 690.8768 735.0308 760.8244 786.7214 816.9395 907.3636 934.3569 966.0048 992.6821 1030.3407 1047.7645 1096.3892 1115.9116 1129.4644 1136.0712 1173.7676 1229.9861 1255.3166 1283.3188 1311.5215 1324.9811 1365.2844 1373.2412 1402.7075 1410.1343 1427.8114 1457.1388 1468.6677 1468.7028 1476.7646 1502.7246 1545.9237 1568.3401 1592.3172 1652.2544 2986.9858 3008.3507 3067.0529 3097.9056 3098.8827 3138.7400 3248.7900 3263.3845 3590.1882 4.2435 1.0505 1.2773 2.3949 5.4974 6.2539 3.2750 4.6216 3.3908 6.4005 5.9135 3.8354 6.7016 7.2929 6.3101 7.6087 4.4247 3.1874 1.6771 5.3344 8.2249 2.3313 6.2139 6.4999 1.5891 5.4208 1.4146 7.6913 4.9017 3.6920 1.5522 5.2936 1.5026 1.9365 2.1692 1.2954 2.9112 2.0443 2.6717 2.9613 5.8526 8.0297 5.1274 5.5443 3.2301 1.2848 3.7003 1.2839 1.0448 1.0419 1.1274 1.1215 4.3076 6.1755 5.9631 7.0656 11.5835 1.0370 1.0330 1.0978 1.1023 1.0992 1.1027 1.0994 1.1001 1.0825 0.0138 0.0068 0.0087 0.0211 0.1010 0.1361 0.0720 0.1268 0.1386 0.3205 0.3912 0.3074 0.6218 0.6895 0.9429 1.1664 0.9304 0.7389 0.4244 1.4004 2.2240 0.6433 1.7475 2.0690 0.5420 1.9768 0.5563 3.7309 2.5213 2.0299 0.9012 3.3110 0.9719 1.3715 1.5915 0.9736 2.2138 1.6595 2.3814 2.7494 5.6790 8.1377 5.3035 6.0890 3.5889 1.4895 4.3351 1.5421 1.3070 1.3241 1.4329 1.4410 5.7312 8.6956 8.6417 10.5551 18.6313 5.4513 5.5083 6.0842 6.2330 6.2192 6.4008 6.8366 6.9025 8.2211 1.7774 0.0050 1.0764 1.5275 1.9837 18.0648 3.8351 0.0004 13.1171 10.3247 9.2239 3.9214 0.0254 4.4686 5.1564 11.7183 12.2453 30.8815 49.5650 3.7040 1.5959 57.9131 1.0712 15.8519 26.0672 12.5197 18.9641 3.5215 0.2050 5.1407 9.7762 4.8405 7.0238 70.6938 31.4943 0.5018 18.3479 37.2239 10.8128 7.9355 40.3388 44.5120 89.9440 9.9253 40.5414 14.4034 65.2754 13.6062 14.4142 16.6758 22.1358 11.0677 9.7471 118.6246 80.6110 221.0939 479.7437 32.4781 32.9954 17.4193 14.7810 18.3005 0.6974 1.5821 5.2306 98.6355 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 -0.22 0.00 0.00 -0.26 0.00 0.00 -0.01 -0.13 0.05 0.30 0.00 0.00 0.08 0.13 -0.05 0.30 0.00 0.00 -0.18 0.00 0.00 -0.35 0.11 -0.07 -0.35 0.00 0.00 -0.24 -0.11 0.07 -0.35 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 -0.05 -0.01 0.03 0.00 0.00 -0.06 0.05 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 0.49 0.32 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