Gaussian 09 GINC-KIMIK2019 CBGUSER 000087061 EM64L-G09RevD.01 16-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 160.08979999999997 0 1 AuxInfo=1/0/N:12,9,7,8,10,11,3,5,4,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;;s3;s4s5s7;s3s5;s1s6s7;s2s4s6;s9;s3;s4;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5491.inp" -scrdir="/scratch/" chk=000087061.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 12 12 12 10 11 7 9 13 8 11 14 8 9 10 11 15 8 10 12 16 17 18 1.227 1.2326 1.3643 1.3734 1.0117 1.3773 1.3983 1.0145 1.3635 1.3186 1.4063 1.416 1.0164 1.3711 1.4304 1.4753 1.0945 1.0944 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 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 7 7 9 8 8 11 8 10 10 11 3 3 8 4 4 5 3 3 5 1 1 6 2 2 4 9 9 9 16 16 17 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 13 13 11 14 14 9 11 15 15 8 10 10 5 7 7 5 12 12 6 7 7 4 6 6 16 17 18 17 18 18 106.8433 126.6847 126.472 120.5147 118.5146 120.9707 103.8897 127.5773 116.2794 116.1432 104.7811 131.3485 123.8704 126.6147 121.1679 112.2174 112.2685 121.1508 126.5806 123.7299 124.9813 111.2888 122.4039 122.0152 115.5809 110.695 110.7404 110.7449 108.0165 108.0067 108.537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 7 7 13 13 11 11 14 14 8 8 14 14 9 9 8 8 11 11 15 15 10 10 15 15 3 3 10 10 3 3 8 8 3 3 3 5 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 8 8 9 9 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 10 8 10 5 12 5 12 5 7 5 7 2 6 2 6 4 7 3 12 1 7 1 7 2 4 2 4 4 5 4 5 1 6 1 6 16 17 18 16 17 18 -0.0048 -179.9791 179.9758 0.0014 0.0041 179.9407 -179.9765 -0.0399 -179.9916 -0.0248 0.0191 179.9859 179.9801 0.0152 -0.0309 -179.9958 179.9675 -0.0017 -0.0015 -179.9339 179.9505 -0.0231 -0.0267 179.9997 -179.955 0.0101 0.0223 179.9873 -179.967 0.0041 0.0098 179.981 0.0097 179.9829 -179.9604 0.0127 179.9405 -60.2851 60.1753 -0.1326 119.6418 -119.8977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3353 LenP2D= 12144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.44D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01093 0.01538 0.01570 0.01614 0.01652 0.01664 0.01779 0.01860 0.02019 0.02102 0.02137 0.02194 0.02376 0.07298 0.07639 0.12756 0.16000 0.16000 0.16007 0.16086 0.16116 0.19677 0.23494 0.23543 0.24373 0.25000 0.25003 0.25220 0.31163 0.34284 0.34300 0.34329 0.35858 0.37306 0.39372 0.41756 0.43978 0.44910 0.45193 0.45224 0.45713 0.47651 0.48566 0.49966 0.55097 0.58870 0.88275 0.91344 RFO step: Lambda=-1.12667406D-05. 1 2 3 0.00182465 0.00000500 0.00000000 0.00000320 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.39356 2.37982 2.64305 2.63151 1.92736 2.62260 2.65931 1.93047 2.62284 2.57791 2.70609 2.68371 1.93721 2.65189 2.72885 2.82695 2.07909 2.08942 2.08939 1.88003 2.17977 2.22339 2.11871 2.11513 2.04934 1.82535 2.26189 2.02732 1.99398 1.82634 2.29971 2.15714 2.21831 2.11253 1.95234 1.94073 2.15733 2.18512 2.13024 2.23215 1.92080 2.14986 2.13804 1.99529 1.89734 1.95045 1.95048 1.89063 1.89072 1.88248 0.00001 -3.14155 -3.14152 0.00010 -0.00003 3.14151 3.14151 -0.00014 -3.14155 0.00008 0.00004 -3.14151 -3.14145 -0.00013 0.00014 3.14146 -3.14158 -0.00002 0.00003 -3.14151 3.14158 -0.00016 0.00007 3.14151 3.14151 0.00019 -0.00017 -3.14149 3.14156 0.00001 -0.00006 3.14157 -0.00011 -3.14154 3.14152 0.00009 3.14003 -1.05737 1.05410 -0.00163 2.08416 -2.08755 -0.00069 -0.00018 0.00018 -0.00148 -0.00005 -0.00027 0.00046 -0.00015 -0.00045 0.00062 0.00037 -0.00068 -0.00023 -0.00009 -0.00056 0.00002 -0.00014 -0.00010 -0.00010 0.00012 -0.00010 -0.00002 -0.00006 0.00006 0.00000 0.00010 -0.00023 -0.00013 0.00036 0.00010 -0.00010 0.00000 0.00033 -0.00001 -0.00032 0.00000 0.00053 -0.00052 -0.00006 -0.00016 0.00022 -0.00034 0.00025 0.00008 -0.00006 0.00009 0.00009 -0.00002 -0.00002 -0.00009 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00041 0.00044 0.00096 -0.00256 -0.00016 -0.00103 0.00007 -0.00008 0.00000 0.00162 0.00063 -0.00175 -0.00009 -0.00054 -0.00221 -0.00013 -0.00013 -0.00028 -0.00028 0.00159 -0.00143 -0.00016 -0.00029 0.00176 -0.00147 0.00123 -0.00068 -0.00030 0.00098 -0.00034 0.00046 -0.00013 0.00062 0.00022 -0.00085 -0.00164 0.00339 -0.00175 -0.00127 0.00070 0.00057 -0.00095 0.00064 0.00031 -0.00123 0.00040 0.00038 0.00041 0.00043 -0.00037 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00014 -0.00005 0.00014 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00008 -0.00003 0.00005 -0.00006 -0.00013 0.00005 -0.00010 0.00009 -0.00004 -0.00001 0.00000 0.00002 -0.00007 0.00005 -0.00012 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00006 -0.00072 -0.00021 -0.00026 -0.00210 0.00012 -0.00016 0.00148 -0.00028 -0.00102 0.00076 0.00097 -0.00102 -0.00048 0.00080 -0.00033 0.00006 -0.00033 -0.00007 -0.00007 -0.00101 0.00010 0.00092 0.00010 -0.00034 0.00024 -0.00112 -0.00066 -0.00127 0.00193 0.00048 -0.00079 0.00031 0.00069 -0.00062 -0.00007 0.00172 0.00075 -0.00247 0.00015 -0.00058 0.00043 -0.00134 0.00090 0.00044 -0.00021 0.00053 0.00053 -0.00023 -0.00024 -0.00042 -0.00010 -0.00003 -0.00008 0.00000 0.00013 0.00001 0.00010 -0.00002 -0.00009 -0.00017 -0.00014 -0.00022 -0.00080 0.00041 -0.00076 0.00046 -0.00006 0.00002 -0.00009 0.00003 -0.00013 0.00051 -0.00022 0.00042 0.00058 -0.00063 0.00066 -0.00054 0.00013 0.00005 0.00006 -0.00002 0.00041 -0.00028 0.00050 -0.00019 0.00009 -0.00001 0.00020 -0.00004 -0.00014 0.00006 -0.00030 0.00023 0.00070 -0.00466 -0.00003 -0.00118 0.00155 -0.00035 -0.00102 0.00238 0.00160 -0.00276 -0.00057 0.00026 -0.00254 -0.00007 -0.00046 -0.00035 -0.00035 0.00058 -0.00133 0.00076 -0.00019 0.00142 -0.00123 0.00011 -0.00134 -0.00157 0.00291 0.00014 -0.00033 0.00018 0.00131 -0.00040 -0.00091 0.00008 0.00413 -0.00422 -0.00112 0.00013 0.00099 -0.00229 0.00154 0.00076 -0.00143 0.00093 0.00091 0.00018 0.00019 -0.00079 -0.00008 -0.00005 -0.00006 -0.00003 0.00011 0.00002 0.00008 0.00000 -0.00009 -0.00014 -0.00014 -0.00020 -0.00067 0.00036 -0.00061 0.00041 -0.00003 0.00002 -0.00008 0.00000 -0.00005 0.00048 -0.00017 0.00036 0.00045 -0.00057 0.00056 -0.00046 0.00009 0.00004 0.00006 0.00001 0.00034 -0.00023 0.00038 -0.00019 0.00008 -0.00006 0.00022 -0.00001 -0.00016 0.00012 2.39325 2.38005 2.64374 2.62686 1.92733 2.62142 2.66086 1.93012 2.62182 2.58029 2.70769 2.68095 1.93665 2.65215 2.72631 2.82687 2.07863 2.08907 2.08905 1.88060 2.17843 2.22415 2.11853 2.11655 2.04811 1.82546 2.26055 2.02575 1.99689 1.82648 2.29938 2.15733 2.21962 2.11213 1.95143 1.94081 2.16147 2.18091 2.12912 2.23227 1.92179 2.14756 2.13958 1.99605 1.89591 1.95138 1.95139 1.89081 1.89091 1.88169 -0.00007 3.14159 -3.14159 0.00007 0.00008 3.14154 -3.14159 -0.00014 3.14155 -0.00006 -0.00010 3.14147 3.14107 0.00023 -0.00047 -3.14131 3.14158 0.00000 -0.00005 -3.14151 3.14153 0.00032 -0.00010 -3.14131 -3.14123 -0.00039 0.00039 3.14124 -3.14153 0.00004 0.00000 3.14157 0.00023 3.14141 -3.14128 -0.00010 3.14011 -1.05743 1.05432 -0.00164 2.08401 -2.08743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001481 0.000255 0.009258 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162832e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 12 12 12 10 11 7 9 13 8 11 14 8 9 10 11 15 8 10 12 16 17 18 1.2666 1.2593 1.3986 1.3925 1.0199 1.3878 1.4072 1.0216 1.3879 1.3642 1.432 1.4202 1.0251 1.4033 1.444 1.496 1.1002 1.1057 1.1057 -DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0015|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 9 8 8 11 8 10 10 11 3 3 8 4 4 5 3 3 5 1 1 6 2 2 4 9 9 9 16 16 17 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 13 13 11 14 14 9 11 15 15 8 10 10 5 7 7 5 12 12 6 7 7 4 6 6 16 17 18 17 18 18 107.7176 124.8915 127.3909 121.3933 121.1882 117.4185 104.5846 129.5967 116.1567 114.2466 104.6414 131.7635 123.5952 127.0998 121.0392 111.861 111.1955 123.6062 125.1983 122.0537 127.8926 110.0538 123.1776 122.5005 114.3218 108.7095 111.7525 111.7544 108.325 108.3305 107.8581 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 13 13 7 7 13 13 11 11 14 14 8 8 14 14 9 9 8 8 11 11 15 15 10 10 15 15 3 3 10 10 3 3 8 8 3 3 3 5 5 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 8 8 9 9 10 10 10 10 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 8 10 8 10 5 12 5 12 5 7 5 7 2 6 2 6 4 7 3 12 1 7 1 7 2 4 2 4 4 5 4 5 1 6 1 6 16 17 18 16 17 0.0006 180.0027 -179.9961 0.0059 -0.0015 179.9955 -180.0048 -0.0079 180.0023 0.0046 0.0023 180.0047 180.0083 -0.0074 0.0082 -180.0075 180.001 -0.0012 0.0016 -179.9953 179.9993 -0.0093 0.0041 -180.0045 -180.005 0.0107 -0.0097 180.006 -180.0017 0.0003 -0.0035 179.9985 -0.0065 180.0028 -180.0041 0.0051 179.9103 -60.5828 60.3955 -0.0932 119.4137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08979999999997 AuxInfo=1/0/N:12,9,7,8,10,11,3,5,4,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;;s3;s4s5s7;s3s5;s1s6s7;s2s4s6;s9;s3;s4;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.642098 0.000000 3.035224 5.357321 0.000000 4.108051 2.306928 3.486150 0.000000 4.627386 4.748908 2.235514 2.448761 0.000000 2.323689 2.318441 3.678170 2.381276 4.065269 0.000000 2.358810 4.029555 1.364305 2.394132 2.270039 2.341916 0.000000 3.604753 3.545189 2.166996 1.377330 1.363519 2.710627 1.371143 0.000000 4.320146 5.653250 1.373440 3.456664 1.318578 4.456418 2.198533 2.112112 0.000000 1.226978 3.637630 2.546748 2.881186 3.633965 1.406326 1.430417 2.472299 3.610180 0.000000 3.647011 1.232604 4.126917 1.398328 3.701257 1.416049 2.797154 2.410023 4.489010 2.532157 0.000000 5.510165 7.103738 2.481739 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2.873076 0.000000 5.203629 2.571043 4.322615 1.021563 2.763900 3.302775 3.358998 2.106655 4.024655 3.939511 2.085166 5.303465 5.311187 0.000000 2.560712 2.521024 4.619292 3.282569 5.121369 1.025130 3.292882 3.741775 5.506942 2.096609 2.064819 6.977858 5.050270 4.123372 0.000000 6.557897 7.461720 3.422068 5.117871 2.636192 6.548698 4.362154 3.956203 2.122316 5.796399 6.375874 1.100206 3.906081 5.263151 7.557416 0.000000 5.906719 7.795684 2.897097 5.565442 3.266308 6.440894 4.128929 4.243465 2.164802 5.419104 6.606560 1.105674 2.986623 5.969857 7.376765 1.788267 0.000000 5.905385 7.796282 2.895948 5.566248 3.267352 6.440675 4.128448 4.243977 2.164814 5.418361 6.607004 1.105660 2.984499 5.971093 7.376396 1.788318 1.787395 0.000000 1.7913871 0.7055791 0.5078382 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3344 LenP2D= 12046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.62D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.723864317277 -600.434264712370 0.289599604907 -600.932192494336 -0.497927781967 -600.994080824068 -0.061888329732 -601.005419391769 -0.011338567701 -601.009424977156 -0.004005585387 -601.009912091670 -0.000487114515 -601.009933929634 -0.000021837964 -601.009939728908 -0.000005799274 -601.009920656485 0.000019072423 -601.009919748981 0.000000907504 -601.009920991922 -0.000001242941 -601.009920964209 0.000000027713 -601.009921008959 -0.000000044749 -601.009921010584 -0.000000001625 -601.009921010655 -0.000000000071 -601.009921010674 -0.000000000018 -601.009921010666 0.000000000008 -601.009921011 18 5.993121038878e+02 -2.780413333000e+03 8.922973733096e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96904125e+00 -1.56855326e-01 -2.82877188e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.005096120 -0.060010606 0.000005609 -0.035904436 0.016994532 -0.000010875 0.016885887 -0.013456218 -0.000012397 0.004972404 -0.003386318 -0.000050119 -0.007945404 0.035729482 -0.000007928 0.002012195 0.007902155 -0.000029946 -0.019527405 -0.011271944 -0.000017460 -0.018457765 0.018854430 0.000005438 0.035113877 -0.018399998 0.000056370 0.009691137 0.034483201 0.000017624 0.015056765 -0.006183692 0.000058674 0.007832193 0.004201029 -0.000121174 0.000578560 -0.006616725 -0.000006437 -0.007015667 0.005396317 0.000002880 -0.007265487 -0.000705190 0.000005819 -0.000425780 0.003535205 0.000003817 0.004759645 -0.003540367 0.004969290 0.004735402 -0.003525292 -0.004869184 0.060010606 0.014797229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.020998557626 -601.021026517201 -0.000027959575 -601.021011271590 0.000015245611 -601.021036690005 -0.000025418415 -601.021037595461 -0.000000905456 -601.021037641682 -0.000000046221 -601.021037651368 -0.000000009686 -601.021037652040 -0.000000000672 -601.021037652221 -0.000000000181 -601.021037652244 -0.000000000024 -601.021037652236 0.000000000008 -601.021037652 11 5.984417575561e+02 -2.756046483576e+03 8.806700864067e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 O O O O O O O O O O O O O O O O O O O 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 -18.757186 -18.754408 -14.085940 -14.070592 -14.059358 -14.021859 -10.056969 -10.034415 -10.004864 -9.999729 -9.967205 -9.929199 -0.995176 -0.974000 -0.962219 -0.900825 -0.858121 -0.831139 -0.745908 -0.686832 -0.631177 -0.617096 -0.584439 -0.573853 -0.522700 -0.497899 -0.462031 -0.452142 -0.441599 -0.419379 -0.402699 -0.384184 -0.381288 -0.374774 -0.369683 -0.368579 -0.312937 -0.266429 -0.260709 -0.250829 -0.247097 -0.223353 -0.211622 -0.083060 -0.036819 -0.022411 0.030775 0.048777 0.071823 0.071876 0.078538 0.101360 0.114727 0.119000 0.135689 0.140029 0.160532 0.163978 0.174243 0.193090 0.202719 0.218282 0.224520 0.236179 0.263261 0.275914 0.289855 0.295099 0.296598 0.303176 0.307451 0.316283 0.331395 0.361900 0.368908 0.378118 0.400406 0.422229 0.429893 0.441898 0.463167 0.484564 0.506610 0.507353 0.526485 0.550893 0.551986 0.587015 0.588813 0.630304 0.648075 0.691158 0.707221 0.738411 0.767083 0.770617 0.784580 0.786712 0.812889 0.817086 0.826139 0.855407 0.881270 0.885190 0.932300 0.966198 0.971172 1.016109 1.035899 1.043644 1.084159 1.097491 1.171704 1.246473 1.303698 1.383545 1.400512 1.470911 1.637677 1.699073 22.307709 22.371929 22.436505 22.530314 22.600404 22.647616 31.424272 31.445255 31.453461 31.529981 41.526553 41.548186 29.117648 29.117719 22.044445 22.044095 22.044559 22.046883 15.959555 15.957293 15.956996 15.953785 15.952372 15.955556 2.141619 2.026863 2.482601 2.218426 2.199187 2.122957 1.728118 1.631526 1.773224 1.859314 1.671441 1.571804 1.675463 1.638842 1.758051 1.131823 1.780265 1.174610 1.567393 2.032455 1.248069 1.579292 2.432313 1.488111 1.705025 1.661929 2.011960 2.163742 2.320059 2.428353 1.845139 2.010374 2.249157 2.078784 1.407126 1.433999 1.422947 2.381176 1.340650 1.958250 1.449954 2.065440 1.610541 1.568158 1.136953 1.802183 2.166090 2.026602 1.693120 1.137091 1.322434 1.187598 1.413456 1.900337 1.960708 1.279206 1.523578 1.482201 2.349840 1.302189 2.659763 2.305454 2.713995 1.434050 3.136312 1.478706 2.523371 2.634763 3.107197 2.294644 2.052034 2.780222 3.052640 2.901885 2.052107 2.166474 2.339690 2.290634 2.148049 2.620219 2.355639 2.613447 2.604615 2.939063 2.599276 2.756792 2.955681 3.021400 2.683956 2.623831 2.704635 2.971280 2.543667 2.766247 2.769207 2.765237 2.531285 2.896791 2.597337 2.809490 2.688077 2.646719 3.649404 3.762726 3.836549 4.110387 5.114156 5.191673 57.404314 57.402914 57.405338 57.400782 57.385975 57.392836 80.075666 80.072345 80.075117 80.069335 105.846180 105.842724 5.984417575561D+02 PT362.100S 2017-06-16T16:49:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.232922 -0.226074 -0.377782 -0.353909 -0.037112 -0.396678 0.102960 0.049911 0.177377 0.119515 0.135872 -0.781467 0.338422 0.356202 0.364956 0.274774 0.243052 0.242902 0.00000 -14.02186 -10.05697 -10.03441 -10.00486 -9.99973 -9.96720 -9.92920 -0.99518 -0.97400 -0.96222 -0.90082 -0.85812 -0.83114 -0.74591 -0.68683 -0.63118 -0.61710 -0.58444 -0.57385 -0.52270 -0.49790 -0.46203 -0.45214 -0.44160 -0.41938 -0.40270 -0.38418 -0.38129 -0.37477 -0.36968 -0.36858 -0.31294 -0.26643 -0.26071 -0.25083 -0.24710 -0.22335 -0.21162 -0.08306 -0.03682 -0.02241 0.03078 0.04878 0.07182 0.07188 0.07854 0.10136 0.11473 0.11900 0.13569 0.14003 0.16053 0.16398 0.17424 0.19309 0.20272 0.21828 0.22452 0.23618 0.26326 0.27591 0.28985 0.29510 0.29660 0.30318 0.30745 0.31628 0.33139 0.36190 0.36891 0.37812 0.40041 0.42223 0.42989 0.44190 0.46317 0.48456 0.50661 0.50735 0.52648 0.55089 0.55199 0.58702 0.58881 0.63030 0.64808 0.69116 0.70722 0.73841 0.76708 0.77062 0.78458 0.78671 0.81289 0.81709 0.82614 0.85541 0.88127 0.88519 0.93230 0.96620 0.97117 1.01611 1.03590 1.04364 1.08416 1.09749 1.17170 1.24647 1.30370 1.38354 1.40051 1.47091 1.63768 1.69907 22.30771 22.37193 22.43651 22.53031 22.60040 22.64762 31.42427 31.44526 31.45346 31.52998 41.52655 41.54819 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75719 -18.75441 -14.08594 -14.07059 -14.05936 -14.02186 -10.05697 -10.03441 -10.00486 -9.99973 -9.96720 -9.92920 -0.99518 -0.97400 -0.96222 -0.90082 -0.85812 -0.83114 -0.74591 -0.68683 -0.63118 -0.61710 -0.58444 -0.57385 -0.52270 -0.49790 -0.46203 -0.45214 -0.44160 -0.41938 -0.40270 -0.38418 -0.38129 -0.37477 -0.36968 -0.36858 -0.31294 -0.26643 -0.26071 -0.25083 -0.24710 -0.22335 -0.21162 -0.08306 -0.03682 -0.02241 0.03078 0.04878 0.07182 0.07188 0.07854 0.10136 0.11473 0.11900 0.13569 0.14003 0.16053 0.16398 0.17424 0.19309 0.20272 0.21828 0.22452 0.23618 0.26326 0.27591 0.28985 0.29510 0.29660 0.30318 0.30745 0.31628 0.33139 0.36190 0.36891 0.37812 0.40041 0.42223 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13254 0.85916 0.97446 0.86522 1.30710 1.02238 1.04131 0.45034 0.21493 0.38407 1.13253 0.85919 0.97506 0.85127 1.07665 1.23562 1.06717 0.25890 0.39450 0.39301 1.15916 0.83109 0.83238 0.73718 0.97657 1.00877 1.13378 0.12512 0.16406 0.44197 1.15908 0.83119 0.82634 0.71401 0.96135 1.00396 1.17740 0.02683 0.20263 0.45401 1.15981 0.83028 0.88929 0.75452 0.89548 1.11191 0.90535 -0.05136 0.27806 0.30821 1.15922 0.83110 0.83170 0.72947 0.99369 0.96131 1.15357 0.18552 0.08126 0.47617 1.17414 0.81419 0.74853 0.31246 0.82838 0.90679 0.91940 -0.06699 -0.02371 0.24321 1.17427 0.81414 0.76541 0.30511 0.85275 0.90269 0.84255 -0.06446 0.13997 0.20306 1.17445 0.81418 0.77892 0.28457 0.92448 0.79495 0.80531 -0.09455 0.09712 0.19874 1.17449 0.81405 0.78647 0.20404 0.86913 0.86882 0.76672 0.16972 0.06203 0.16548 1.17446 0.81441 0.78967 0.14243 0.86321 0.84438 0.79236 0.09850 0.17652 0.15864 1.17414 0.81437 0.72320 0.71569 0.85688 0.96029 0.93508 0.14390 0.24921 0.19698 0.48367 0.17777 0.48130 0.16125 0.48241 0.15118 0.50411 0.22110 0.50491 0.25256 0.50492 0.25264 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.251503 -0.243886 -0.410078 -0.356801 -0.081543 -0.402999 0.143599 0.064505 0.221825 0.119052 0.145425 -0.769758 0.338554 0.357447 0.366412 0.274788 0.242526 0.242435 0.00000 2.12442979e+00 -1.01547749e-01 4.26550342e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3998 -0.2581 0.0011 5.4059 -65.1893 -77.4822 -69.2311 -2.1312 0.0013 -0.0006 5.4449 -6.8480 1.4031 -2.1312 0.0013 -0.0006 78.3596 38.1097 -0.0350 11.7701 -44.8682 0.0020 -4.1610 -1.0454 -0.0149 -0.0059 -1837.6060 -791.9022 -72.4671 118.8115 -0.1183 -72.9953 -0.0323 -0.1261 -0.0198 -451.8496 -319.6156 -134.1448 0.0117 -0.0720 -4.8492 0 -601.0210377 3.781E-9 5.058E-4 4.0481366,-5.0912902,1.0431537,-1.5844836,0.0009463,-0.0004686 C01 [X(C6H6N4O2)] 2.1244298 -0.1015477 0.0004266 @ 0.000072072 0.000682974 0.000006382 0.000271365 0.000135429 0.000013699 0.000772813 0.001343170 0.000001839 0.000532830 0.000325769 0.000009905 -0.000555233 0.000139894 0.000000966 -0.000924775 0.000867414 0.000015807 -0.000429939 -0.000291051 0.000007689 -0.000043179 0.000564263 0.000000340 -0.000290006 -0.002305808 -0.000006714 0.000714563 -0.000363809 -0.000019248 -0.000367843 -0.001191949 -0.000035992 0.000011149 0.000368025 0.000003380 -0.000058083 0.000033750 0.000001795 -0.000025950 -0.000153483 0.000001349 0.000324294 -0.000113816 0.000000532 -0.000056251 -0.000124486 0.000000448 0.000025947 0.000041968 -0.000120468 0.000026226 0.000041745 0.000118293 160.08979999999997 AuxInfo=1/0/N:12,9,7,8,10,11,3,5,4,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;;s3;s4s5s7;s3s5;s1s6s7;s2s4s6;s9;s3;s4;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000087061 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:12,9,7,8,10,11,3,5,4,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;;s3;s4s5s7;s3s5;s1s6s7;s2s4s6;s9;s3;s4;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27454.inp" -scrdir="/scratch/" chk=000087061-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 000087061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.002301 0.000505 0.008747 0.002440 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.309293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.9136374053 132 312 132 43 43 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,7,8,10,11,3,5,4,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;;s3;s4s5s7;s3s5;s1s6s7;s2s4s6;s9;s3;s4;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.710521 0.000000 3.153854 5.462124 0.000000 4.182401 2.346473 3.546324 0.000000 4.748136 4.826195 2.274592 2.485207 0.000000 2.362233 2.350474 3.731258 2.375589 4.096253 0.000000 2.436456 4.103368 1.398640 2.429767 2.312186 2.356702 0.000000 3.700422 3.600062 2.217597 1.387819 1.387948 2.717289 1.403320 0.000000 4.456127 5.773092 1.392536 3.533921 1.364171 4.521282 2.254062 2.177363 0.000000 1.266614 3.707685 2.594596 2.917969 3.687652 1.432000 1.444045 2.509409 3.678218 0.000000 3.708894 1.259346 4.204678 1.407246 3.752104 1.420160 2.844456 2.437429 4.580740 2.580682 0.000000 5.695773 7.234387 2.546181 4.947330 2.539969 6.004596 3.694511 3.635676 1.495956 5.074238 6.061727 0.000000 3.096603 6.244160 1.019916 4.488121 3.257479 4.284071 2.151372 3.205550 2.168941 2.953684 4.988039 2.873076 0.000000 5.203628 2.571043 4.322615 1.021562 2.763899 3.302774 3.358998 2.106654 4.024654 3.939511 2.085165 5.303464 5.311186 0.000000 2.560712 2.521023 4.619292 3.282569 5.121369 1.025129 3.292882 3.741774 5.506941 2.096609 2.064819 6.977857 5.050270 4.123371 0.000000 6.557896 7.461720 3.422067 5.117871 2.636192 6.548698 4.362154 3.956203 2.122316 5.796399 6.375873 1.100206 3.906081 5.263151 7.557415 0.000000 5.906718 7.795683 2.897096 5.565442 3.266308 6.440894 4.128929 4.243466 2.164802 5.419104 6.606560 1.105674 2.986623 5.969856 7.376764 1.788267 0.000000 5.905385 7.796282 2.895948 5.566247 3.267352 6.440675 4.128447 4.243977 2.164814 5.418360 6.607003 1.105660 2.984500 5.971093 7.376396 1.788317 1.787396 0.000000 C6H6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,9,7,8,10,11,3,5,4,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:18O1O1NNN2NC3C3C3C3C3CHHHHHH/rB:;;;;;s3;s4s5s7;s3s5;s1s6s7;s2s4s6;s9;s3;s4;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.7913872 0.7055792 0.5078382 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= 3570 NPrTT= 18798 LenC2= 3344 LenP2D= 12046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.62D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -600.733356909636 -600.339147775514 0.394209134121 -600.777119504026 -0.437971728511 -601.014178623081 -0.237059119055 -601.015372027849 -0.001193404767 -601.020631663112 -0.005259635263 -601.020935051463 -0.000303388351 -601.021028937505 -0.000093886042 -601.021055979266 -0.000027041761 -601.021057877664 -0.000001898398 -601.021038330395 0.000019547269 -601.021038055328 0.000000275067 -601.021038533614 -0.000000478286 -601.021038558659 -0.000000025046 -601.021038587052 -0.000000028393 -601.021038590233 -0.000000003181 -601.021038590369 -0.000000000136 -601.021038590380 -0.000000000011 -601.021038590396 -0.000000000016 -601.021038590 19 5.984417587618e+02 -2.756046549460e+03 8.806701147029e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 4160749568 MDV= 4122145616 LenX= 4122145616 LenY= 4122127751 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 2.96D+02 1.13D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 1.36D+02 1.84D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 6.33D-01 9.48D-02. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 7.34D-04 3.56D-03. 45 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 3.39D-07 7.63D-05. 13 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 3.07D-11 6.01D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 3.91D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.894 -1.225 107.384 -0.020 -0.004 44.547 252.846 -1.843 262.248 -0.039 -0.013 66.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT387.700S 2017-06-16T16:50:44.000+02:00 -18.75719 -18.75441 -14.08594 -14.07059 -14.05936 -14.02186 -10.05697 -10.03441 -10.00486 -9.99973 -9.96720 -9.92920 -0.99518 -0.97400 -0.96222 -0.90082 -0.85812 -0.83114 -0.74591 -0.68683 -0.63118 -0.61710 -0.58444 -0.57385 -0.52270 -0.49790 -0.46203 -0.45214 -0.44160 -0.41938 -0.40270 -0.38418 -0.38129 -0.37477 -0.36968 -0.36858 -0.31294 -0.26643 -0.26071 -0.25083 -0.24710 -0.22335 -0.21162 -0.08306 -0.03682 -0.02241 0.03078 0.04878 0.07182 0.07188 0.07854 0.10136 0.11473 0.11900 0.13569 0.14003 0.16053 0.16398 0.17424 0.19309 0.20272 0.21828 0.22452 0.23618 0.26326 0.27591 0.28985 0.29510 0.29660 0.30317 0.30745 0.31628 0.33140 0.36190 0.36891 0.37812 0.40041 0.42223 0.42989 0.44190 0.46317 0.48457 0.50661 0.50735 0.52649 0.55089 0.55199 0.58702 0.58881 0.63031 0.64808 0.69116 0.70722 0.73841 0.76708 0.77062 0.78458 0.78671 0.81289 0.81709 0.82614 0.85541 0.88127 0.88519 0.93230 0.96620 0.97117 1.01611 1.03590 1.04364 1.08416 1.09749 1.17170 1.24647 1.30370 1.38354 1.40051 1.47091 1.63768 1.69907 22.30771 22.37193 22.43650 22.53031 22.60040 22.64762 31.42427 31.44526 31.45346 31.52998 41.52655 41.54819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C H H H H H H -0.251503 -0.243885 -0.410078 -0.356806 -0.081545 -0.403000 0.143603 0.064511 0.221822 0.119050 0.145424 -0.769754 0.338553 0.357448 0.366412 0.274789 0.242526 0.242435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.251503 -0.243885 -0.071525 0.000641 -0.081545 -0.036589 0.143603 0.064511 0.221822 0.119050 0.145424 -0.010004 0.00000 -2.12497380e+00 8.91893232e-02 4.27353027e-04 1.42894008e+02 -1.22543320e+00 1.07383676e+02 -1.96662271e-02 -3.94036928e-03 4.45465948e+01 -0.0009 -0.0006 -0.0004 5.8525 9.1800 12.8797 55.5370 100.3525 153.3703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.4385 100.3523 153.3702 178.3911 207.3322 258.1884 330.8772 349.6316 388.5242 439.9073 504.3853 565.1978 612.5953 628.5470 651.3128 657.0277 676.2570 703.0055 723.1140 738.5552 765.5608 846.7612 952.8890 969.9666 997.6069 1047.4564 1101.9820 1205.2604 1218.6166 1272.6870 1301.5364 1351.0679 1363.2709 1400.2946 1426.1194 1468.0209 1469.2555 1482.7466 1543.0355 1577.5568 1665.9225 1672.6840 2988.8792 3065.5750 3126.3014 3528.4206 3569.3917 3586.8200 1.0408 5.2771 6.6664 6.7955 4.2316 4.9179 8.5210 6.5561 4.5919 7.9513 7.3059 8.0592 1.8872 1.7853 5.0948 2.9099 1.2184 3.7410 6.1535 3.4059 3.2951 5.4557 4.1476 2.1022 2.7381 1.4850 5.5469 3.7060 3.3068 2.4594 3.2320 2.7488 2.0472 1.2724 2.7240 1.2197 1.0437 4.4652 4.4354 10.4630 8.5460 5.6299 1.0392 1.0982 1.0968 1.0770 1.0784 1.0822 0.0019 0.0313 0.0924 0.1274 0.1072 0.1932 0.5496 0.4722 0.4084 0.9066 1.0951 1.5168 0.4173 0.4156 1.2734 0.7401 0.3283 1.0893 1.8958 1.0946 1.1378 2.3048 2.2189 1.1653 1.6055 0.9600 3.9687 3.1719 2.8933 2.3470 3.2258 2.9562 2.2416 1.4699 3.2641 1.5488 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