Gaussian 09 GINC-KIMIK2131 CBGUSER 000081210 EM64L-G09RevD.01 11-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 192.08859999999993 0 1 AuxInfo=1/0/N:9,10,11,12,14,13,5,6,7,8,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNNNC3C3C3C3C3C3HHHH/rB:;;;;;;;s5;s6s9;s1s7s9;s2s8s10;s3s6s7;s4s5s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7277.inp" -scrdir="/scratch/" chk=000081210.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 14 9 14 15 10 13 16 11 13 17 12 14 18 10 11 12 1.228 1.2281 1.2315 1.2315 1.3698 1.3872 1.0159 1.3698 1.3871 1.0159 1.3903 1.3979 1.0162 1.3902 1.398 1.0162 1.3375 1.4876 1.4876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 10 10 13 11 11 13 12 12 14 5 5 10 6 6 9 1 1 7 2 2 8 3 3 6 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 13 16 16 13 17 17 14 18 18 10 11 11 9 12 12 7 9 9 8 10 10 6 7 7 5 8 8 123.1253 118.1335 118.7411 123.1158 118.1374 118.7468 126.3606 116.8689 116.7705 126.3707 116.867 116.7624 122.4309 118.4389 119.1302 122.4347 118.435 119.1302 123.7527 121.741 114.5062 123.7542 121.7415 114.5043 122.892 122.6556 114.4524 122.8977 122.6637 114.4386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 9 9 15 15 13 13 16 16 10 10 16 16 13 13 17 17 11 11 17 17 14 14 18 18 12 12 18 18 5 5 11 11 5 5 10 10 6 6 9 9 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 10 11 10 11 4 8 4 8 9 12 9 12 3 7 3 7 1 9 1 9 3 6 3 6 2 10 2 10 4 5 4 5 6 12 6 12 1 7 1 7 2 8 2 8 0.0247 -179.9753 179.9936 -0.0064 179.9611 -0.0409 -0.0077 179.9904 0.0094 -179.9813 179.9932 0.0025 179.9772 0.0003 -0.0065 -179.9834 -179.9994 0.0397 -0.015 -179.976 179.9961 -0.0269 0.0118 179.9888 179.9684 -0.0246 0.0077 -179.9853 -179.9598 0.0422 0.001 -179.9971 -179.995 -0.0044 0.005 179.9956 0.011 179.9728 -179.989 -0.0272 0.0017 179.9949 -179.9893 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 4278 NPrTT= 22884 LenC2= 3946 LenP2D= 14143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.82D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01283 0.01330 0.01518 0.01599 0.01765 0.01765 0.01802 0.01804 0.01829 0.01841 0.01943 0.01980 0.01988 0.02000 0.02292 0.15734 0.16000 0.16000 0.16051 0.22248 0.23420 0.23458 0.23897 0.24965 0.25000 0.25000 0.25000 0.25038 0.25149 0.29499 0.33062 0.42373 0.43987 0.44946 0.44998 0.45005 0.45161 0.45279 0.45586 0.46972 0.47231 0.50100 0.50410 0.54480 0.82860 0.90470 0.91925 0.92580 RFO step: Lambda=-1.72953128D-05 EMin= 1.28347401D-02 1 2 0.00075254 0.00000095 0.00000077 0.00000050 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 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 2.38649 2.38651 2.37093 2.37091 2.62587 2.65064 1.93914 2.62586 2.65064 1.93914 2.66475 2.68928 1.93893 2.66472 2.68930 1.93893 2.60966 2.79296 2.79295 2.15580 2.06219 2.06519 2.15580 2.06218 2.06520 2.24290 2.03670 2.00358 2.24289 2.03671 2.00358 2.12023 2.06138 2.10158 2.12023 2.06138 2.10157 2.15418 2.15603 1.97298 2.15418 2.15601 1.97299 2.16866 2.14165 1.97288 2.16866 2.14165 1.97288 0.00013 -3.14146 3.14154 -0.00005 3.14139 -0.00023 -0.00002 3.14155 0.00003 -3.14155 3.14157 0.00000 3.14153 0.00003 -0.00002 -3.14152 3.14154 0.00015 -0.00012 -3.14150 3.14156 -0.00013 0.00002 3.14152 3.14136 -0.00016 0.00000 -3.14152 -3.14137 0.00026 0.00000 -3.14157 3.14159 -0.00002 0.00000 3.14157 0.00013 3.14152 -3.14146 -0.00007 0.00009 -3.14158 -3.14149 0.00003 0.00140 0.00139 -0.00071 -0.00070 0.00021 -0.00057 -0.00004 0.00021 -0.00057 -0.00004 -0.00037 0.00008 -0.00025 -0.00036 0.00007 -0.00025 0.00037 -0.00122 -0.00122 0.00007 -0.00023 0.00016 0.00007 -0.00023 0.00016 -0.00033 0.00019 0.00015 -0.00033 0.00019 0.00015 -0.00038 0.00029 0.00009 -0.00038 0.00029 0.00009 -0.00025 -0.00017 0.00043 -0.00025 -0.00017 0.00042 -0.00008 -0.00004 0.00012 -0.00008 -0.00004 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00163 0.00162 0.00047 0.00048 0.00048 0.00011 0.00030 0.00048 0.00011 0.00030 0.00017 0.00060 0.00053 0.00018 0.00059 0.00053 0.00126 -0.00263 -0.00262 0.00060 -0.00080 0.00019 0.00061 -0.00080 0.00019 0.00013 0.00084 -0.00096 0.00012 0.00084 -0.00096 -0.00137 0.00019 0.00118 -0.00137 0.00019 0.00118 -0.00140 0.00141 -0.00001 -0.00140 0.00141 -0.00001 0.00100 -0.00047 -0.00053 0.00100 -0.00047 -0.00052 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00006 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00006 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00001 0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00075 0.00074 -0.00107 -0.00106 0.00034 -0.00130 -0.00023 0.00034 -0.00130 -0.00023 -0.00087 -0.00006 -0.00097 -0.00086 -0.00007 -0.00097 0.00023 -0.00209 -0.00208 0.00007 -0.00098 0.00090 0.00007 -0.00097 0.00090 -0.00170 0.00035 0.00135 -0.00169 0.00034 0.00135 -0.00055 0.00095 -0.00040 -0.00055 0.00095 -0.00040 0.00001 -0.00177 0.00176 0.00001 -0.00176 0.00176 -0.00106 0.00025 0.00081 -0.00106 0.00025 0.00081 -0.00008 -0.00006 -0.00001 0.00001 0.00010 0.00012 0.00003 0.00006 -0.00002 -0.00002 0.00004 0.00004 0.00026 -0.00007 0.00020 -0.00013 0.00040 -0.00035 0.00042 -0.00032 -0.00005 0.00028 -0.00008 0.00025 0.00029 -0.00005 0.00020 -0.00014 -0.00003 -0.00006 0.00005 0.00003 -0.00004 -0.00004 -0.00006 -0.00006 -0.00054 0.00020 -0.00053 0.00022 -0.00024 0.00010 -0.00024 0.00010 0.00238 0.00237 -0.00059 -0.00058 0.00082 -0.00119 0.00007 0.00082 -0.00119 0.00007 -0.00070 0.00054 -0.00045 -0.00068 0.00053 -0.00045 0.00149 -0.00471 -0.00471 0.00068 -0.00178 0.00110 0.00068 -0.00177 0.00109 -0.00157 0.00119 0.00039 -0.00157 0.00118 0.00039 -0.00192 0.00114 0.00077 -0.00192 0.00114 0.00078 -0.00139 -0.00036 0.00175 -0.00139 -0.00035 0.00174 -0.00006 -0.00022 0.00029 -0.00007 -0.00022 0.00029 -0.00011 -0.00009 -0.00001 0.00001 0.00014 0.00017 0.00004 0.00007 -0.00004 -0.00005 0.00004 0.00003 0.00025 -0.00005 0.00017 -0.00013 0.00033 -0.00036 0.00039 -0.00031 -0.00002 0.00027 -0.00007 0.00022 0.00030 0.00000 0.00017 -0.00014 -0.00009 -0.00012 0.00005 0.00002 -0.00004 -0.00003 -0.00006 -0.00005 -0.00048 0.00022 -0.00046 0.00023 -0.00022 0.00009 -0.00023 0.00008 2.38887 2.38888 2.37033 2.37033 2.62668 2.64945 1.93921 2.62668 2.64945 1.93922 2.66405 2.68982 1.93849 2.66404 2.68983 1.93849 2.61115 2.78824 2.78824 2.15648 2.06041 2.06629 2.15648 2.06041 2.06630 2.24133 2.03789 2.00397 2.24133 2.03789 2.00397 2.11831 2.06252 2.10235 2.11832 2.06252 2.10235 2.15279 2.15567 1.97473 2.15279 2.15566 1.97473 2.16859 2.14143 1.97317 2.16859 2.14142 1.97317 0.00002 -3.14156 3.14154 -0.00004 3.14154 -0.00005 0.00002 -3.14157 -0.00001 3.14158 -3.14157 0.00002 -3.14141 -0.00002 0.00015 3.14154 -3.14131 -0.00021 0.00027 3.14137 3.14154 0.00014 -0.00005 -3.14144 -3.14152 -0.00017 0.00016 3.14152 -3.14145 0.00014 0.00005 -3.14154 3.14155 -0.00005 -0.00006 3.14153 -0.00035 -3.14145 3.14126 0.00016 -0.00013 -3.14149 3.14147 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001401 0.000340 0.002913 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.479821e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 14 9 14 15 10 13 16 11 13 17 12 14 18 10 11 12 1.2629 1.2629 1.2546 1.2546 1.3895 1.4027 1.0261 1.3895 1.4027 1.0261 1.4101 1.4231 1.026 1.4101 1.4231 1.026 1.381 1.478 1.478 -DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0012|-DE/DX = -0.0012 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 9 9 14 10 10 13 11 11 13 12 12 14 5 5 10 6 6 9 1 1 7 2 2 8 3 3 6 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 13 16 16 13 17 17 14 18 18 10 11 11 9 12 12 7 9 9 8 10 10 6 7 7 5 8 8 123.5184 118.1546 118.3269 123.5183 118.1542 118.3275 128.5089 116.6946 114.7966 128.5084 116.695 114.7966 121.4802 118.1083 120.4115 121.4804 118.1084 120.4112 123.4253 123.5314 113.0432 123.4255 123.5303 113.0442 124.2548 122.7075 113.0377 124.2551 122.7074 113.0375 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D42 D43 14 14 15 15 9 9 15 15 13 13 16 16 10 10 16 16 13 13 17 17 11 11 17 17 14 14 18 18 12 12 18 18 5 5 11 11 5 5 10 10 6 6 9 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 10 11 10 11 4 8 4 8 9 12 9 12 3 7 3 7 1 9 1 9 3 6 3 6 2 10 2 10 4 5 4 5 6 12 6 12 1 7 1 7 2 8 2 0.0074 -179.9926 179.997 -0.0029 179.9886 -0.013 -0.001 -180.0027 0.0016 180.0024 -180.001 -0.0002 -180.0037 0.0018 -0.0011 180.0044 -180.0033 0.0086 -0.0067 180.0052 179.9979 -0.0075 0.0013 -180.0041 -180.0135 -0.0092 -0.0002 180.0041 -179.987 0.0147 -0.0001 -179.9984 179.9998 -0.001 -0.0002 179.999 0.0076 -180.0043 180.0076 -0.0043 0.0052 -179.9992 180.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08859999999993 AuxInfo=1/0/N:9,10,11,12,14,13,5,6,7,8,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNNNC3C3C3C3C3C3HHHH/rB:;;;;;;;s5;s6s9;s1s7s9;s2s8s10;s3s6s7;s4s5s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.898962 0.000000 4.618665 4.941001 0.000000 4.941058 4.618805 7.529623 0.000000 2.790487 4.027973 5.446388 2.301405 0.000000 4.027973 2.790487 2.301316 5.446520 3.636621 0.000000 2.310376 4.940708 2.308382 5.947170 3.671285 2.341736 0.000000 4.940567 2.310399 5.946970 2.308497 2.341604 3.671194 4.969691 0.000000 2.375421 3.556808 4.076619 3.552925 1.369793 2.372932 2.421037 2.716986 0.000000 3.556711 2.375511 3.552825 4.076711 2.372852 1.369834 2.717067 2.420938 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13247 0.85920 0.97264 0.85077 1.31091 1.06188 1.02605 0.44178 0.19694 0.36478 1.13247 0.85920 0.97265 0.85081 1.31091 1.06180 1.02606 0.44182 0.19698 0.36482 1.13248 0.85922 0.97399 0.83943 1.08460 1.25807 1.05704 0.23713 0.39440 0.37599 1.13248 0.85922 0.97400 0.83944 1.08459 1.25804 1.05706 0.23713 0.39437 0.37599 1.15903 0.83116 0.82509 0.72449 0.96822 1.02247 1.17356 0.03223 0.21104 0.44253 1.15903 0.83116 0.82510 0.72449 0.96821 1.02246 1.17357 0.03225 0.21102 0.44252 1.15914 0.83109 0.83418 0.70552 1.00248 0.98528 1.15519 0.15319 0.09334 0.45898 1.15914 0.83109 0.83419 0.70550 1.00251 0.98530 1.15517 0.15313 0.09335 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AuxInfo=1/0/N:9,10,11,12,14,13,5,6,7,8,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNNNC3C3C3C3C3C3HHHH/rB:;;;;;;;s5;s6s9;s1s7s9;s2s8s10;s3s6s7;s4s5s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.030813 0.000000 4.705634 5.031813 0.000000 5.031834 4.705634 7.652044 0.000000 2.835525 4.118808 5.529340 2.350040 0.000000 4.118807 2.835508 2.350040 5.529334 3.693067 0.000000 2.354831 4.994963 2.351368 6.004796 3.684289 2.356904 0.000000 4.994981 2.354830 6.004794 2.351369 2.356912 3.684284 4.961776 0.000000 2.416883 3.646585 4.139793 3.618364 1.389549 2.417037 2.409233 2.731075 0.000000 3.646586 2.416878 3.618364 4.139789 2.417036 1.389547 2.731068 2.409232 1.380971 0.000000 1.262875 4.896853 3.679215 4.809262 2.459757 2.856165 1.410126 4.208312 1.477969 2.481500 0.000000 4.896852 1.262887 4.809261 3.679199 2.856154 2.459755 4.208303 1.410112 2.481494 1.477966 3.844132 0.000000 3.694550 4.237641 1.254640 6.412861 4.274807 1.402656 1.423108 4.868921 2.885262 2.459845 2.551990 3.781280 0.000000 4.237661 3.694556 6.412867 1.254633 1.402659 4.274807 4.868927 1.423116 2.459850 2.885264 3.781286 2.551980 5.181130 0.000000 2.482421 5.144799 6.080047 2.599217 1.026149 4.495815 3.984151 3.298814 2.080731 3.327169 2.600845 3.882034 4.845787 2.094367 0.000000 5.144798 2.482391 2.599222 6.080031 4.495809 1.026149 3.298809 3.984133 3.327166 2.080725 3.882045 2.600837 2.094369 4.845778 5.375115 0.000000 2.570384 5.993569 2.534419 6.870090 4.522647 3.272544 1.026040 5.966688 3.344228 3.756881 2.083545 5.233735 2.074313 5.784791 4.658134 4.134284 0.000000 5.993588 2.570386 6.870085 2.534423 3.272552 4.522640 5.966687 1.026040 3.756888 3.344228 5.233745 2.083537 5.784784 2.074321 4.134288 4.658114 6.977751 0.000000 1.1199945 0.5768832 0.3807617 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= 144 144 144 144 144 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22884 LenC2= 3940 LenP2D= 14069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -749.737347921363 -749.772501236332 -0.035153314969 -750.052684495098 -0.280183258766 -749.588795144160 0.463889350938 -750.106095102189 -0.517299958029 -750.148312149109 -0.042217046920 -750.148585786783 -0.000273637675 -750.148844240462 -0.000258453678 -750.148875455464 -0.000031215002 -750.148878350539 -0.000002895075 -750.148910131302 -0.000031780763 -750.148909748836 0.000000382466 -750.148910310263 -0.000000561427 -750.148910347768 -0.000000037505 -750.148910364924 -0.000000017156 -750.148910365282 -0.000000000357 -750.148910365385 -0.000000000103 -750.148910365390 -0.000000000005 -750.148910365408 -0.000000000018 -750.148910365 19 7.479496291223e+02 -3.523285555641e+03 1.141572241180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532121. IVT= 86370 IEndB= 86370 NGot= 4160749568 MDV= 4099871348 LenX= 4099871348 LenY= 4099849003 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63577447e-04 3.75207274e-04 6.15609454e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.002732013 0.053240708 0.000017987 -0.002717509 -0.053094110 -0.000000231 -0.035251471 -0.014222068 0.000005229 0.035226826 0.014205217 -0.000013353 0.000281497 0.002643365 -0.000005604 -0.000218883 -0.002574753 0.000013230 0.005892993 0.002393585 0.000040262 -0.005776557 -0.002380356 -0.000007250 -0.020640051 0.032920433 0.000038174 0.020614680 -0.032977691 -0.000000719 0.014758094 -0.033604678 -0.000062360 -0.014823088 0.033475666 0.000001060 0.009226551 -0.002123880 -0.000040952 -0.009304239 0.002103867 0.000017493 0.001804410 0.008199385 -0.000003585 -0.001805249 -0.008194983 0.000001219 -0.007117262 0.002551685 -0.000000502 0.007117245 -0.002561393 -0.000000099 0.053240708 0.016552331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.159889344207 -750.160028302093 -0.000138957885 -750.159978599387 0.000049702705 -750.160056785072 -0.000078185685 -750.160062789821 -0.000006004749 -750.160063082264 -0.000000292443 -750.160063216289 -0.000000134025 -750.160063225520 -0.000000009230 -750.160063226274 -0.000000000754 -750.160063226297 -0.000000000023 -750.160063226310 -0.000000000013 -750.160063226 11 7.470392088619e+02 -3.497103069548e+03 1.129046384518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532121. IVT= 86370 IEndB= 86370 NGot= 4160749568 MDV= 4099871348 LenX= 4099871348 LenY= 4099849003 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794150 -18.794148 -18.781060 -18.781057 -14.097910 -14.097907 -14.092410 -14.092408 -10.082977 -10.082975 -10.066294 -10.066273 -10.019778 -10.019372 -1.028132 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1.020726 1.023351 1.064231 1.143214 1.179885 1.281819 1.316208 1.394060 1.453312 1.608443 1.609118 1.653299 1.674872 22.213505 22.346531 22.371372 22.456828 22.523814 22.649280 31.395752 31.402950 31.441948 31.456914 41.496359 41.500137 41.504257 41.519747 29.117347 29.117352 29.117496 29.117497 22.043648 22.043984 22.044006 22.044025 15.959084 15.959128 15.955384 15.957749 15.952961 15.953180 2.188743 2.321993 2.521616 2.602908 2.263833 2.258877 2.143951 2.241413 1.973575 1.670437 1.995026 1.834194 1.683847 1.564177 1.609971 1.714083 1.824433 1.662940 1.179946 1.968322 1.375194 2.542037 1.479578 2.388178 2.502727 2.426239 1.613448 1.572085 1.979721 2.371152 2.158900 2.170260 2.387638 2.437366 2.467350 2.040607 2.043300 2.257827 2.279860 2.453731 1.706970 1.459538 1.591600 1.855773 2.493351 2.584246 2.141908 1.965051 3.007459 1.759766 1.211808 2.162926 1.120160 1.151079 2.853935 1.108391 2.016377 2.448929 1.277011 1.071921 2.277372 1.318733 2.196228 1.528751 2.800185 1.274513 3.041340 1.460034 1.404744 2.501778 3.348780 1.535002 2.563784 3.083718 2.669478 3.291449 2.085995 2.087737 2.420791 3.613322 3.014127 2.046920 2.446592 2.237911 2.277113 2.513483 2.871828 2.644971 2.333761 2.732629 2.583000 2.555347 2.664135 2.966817 2.540772 2.878295 2.870113 2.876782 2.737407 2.692952 2.524324 2.792949 2.587436 2.834312 2.519628 2.827523 3.053570 2.684941 2.963025 2.988552 2.668299 2.778805 3.609272 3.456617 3.968649 3.911686 5.091378 5.124405 5.188140 5.199504 57.409698 57.394872 57.399102 57.404607 57.390096 57.398187 80.075636 80.074900 80.074317 80.073505 105.846673 105.845945 105.843743 105.842313 7.470392088619D+02 PT365.200S 2017-06-11T13:53:02.000+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 O O N N N N C C C C C C H H H H -0.217429 -0.217520 -0.212359 -0.212321 -0.389836 -0.389819 -0.378389 -0.378351 0.167825 0.167835 0.147135 0.147117 0.125114 0.125138 0.379985 0.379999 0.377939 0.377936 0.00000 -14.09791 -14.09241 -14.09241 -10.08298 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0.96370 -0.85824 0.00076 -0.79537 0.20397 0.24661 -0.53932 0.15311 -0.15168 -0.34919 0.09412 -0.00005 -0.04373 0.00023 -0.35226 0.17810 0.40175 -0.19214 0.02880 -0.00049 -0.50096 0.71965 -0.37001 0.00003 0.00263 -0.31145 -0.00015 -0.27692 -0.03562 -0.00014 0.17898 0.00004 0.08304 -0.11312 0.00000 0.00019 0.10716 0.18014 -0.06125 -0.42198 0.29445 -0.00672 0.00015 0.17282 -0.05032 0.17694 -0.52589 0.32207 0.00019 0.00127 0.00275 -1.61616 0.00290 0.86088 1.32659 -0.90127 0.44393 -0.80254 -0.51735 -0.73099 -0.08639 1.12272 0.42291 -0.60603 0.55773 0.49857 0.45917 0.31901 0.13377 -0.61788 -0.31573 0.41769 -0.54011 0.37727 0.14082 -0.09737 0.08167 -0.17437 -0.04083 0.02535 0.01127 -0.04435 0.04672 -0.02818 -0.01189 -0.01274 -0.02432 -0.04527 0.00339 -0.00917 0.00506 -0.00843 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13255 0.85914 0.97660 0.86599 1.30743 1.03244 1.02778 0.44990 0.20888 0.37383 1.13255 0.85914 0.97660 0.86599 1.30743 1.03243 1.02778 0.44990 0.20889 0.37383 1.13254 0.85916 0.97775 0.85115 1.06307 1.25428 1.05849 0.24036 0.40066 0.38239 1.13254 0.85916 0.97775 0.85115 1.06307 1.25428 1.05849 0.24036 0.40065 0.38239 1.15908 0.83115 0.82419 0.74337 0.95830 1.01660 1.16429 0.03951 0.21657 0.44468 1.15908 0.83115 0.82419 0.74336 0.95830 1.01660 1.16429 0.03950 0.21657 0.44468 1.15920 0.83108 0.83273 0.72686 0.99503 0.97328 1.14591 0.16169 0.10573 0.46375 1.15920 0.83108 0.83273 0.72686 0.99503 0.97329 1.14591 0.16168 0.10573 0.46375 1.17422 0.81407 0.75589 0.35020 0.85083 0.92599 0.84779 -0.03632 -0.08854 0.21077 1.17422 0.81407 0.75589 0.35019 0.85084 0.92599 0.84779 -0.03631 -0.08854 0.21077 1.17447 0.81409 0.78966 0.18874 0.87081 0.87561 0.76526 0.14585 0.06016 0.16486 1.17447 0.81409 0.78966 0.18874 0.87082 0.87561 0.76526 0.14584 0.06016 0.16486 1.17444 0.81441 0.79015 0.13401 0.87065 0.83950 0.79664 0.08956 0.19419 0.15354 1.17444 0.81441 0.79015 0.13401 0.87065 0.83950 0.79664 0.08956 0.19419 0.15354 0.47311 0.14547 0.47311 0.14547 0.47928 0.14323 0.47928 0.14323 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N N C C C C C C H H H H -0.234528 -0.234541 -0.219846 -0.219838 -0.397756 -0.397750 -0.395272 -0.395267 0.195093 0.195093 0.150487 0.150486 0.142919 0.142921 0.381415 0.381416 0.377483 0.377484 0.00000 5.96976122e-05 5.24762230e-05 2.22900565e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0001 0.0006 0.0006 -96.1808 -91.5212 -78.0247 -8.2503 0.0010 0.0002 -7.6052 -2.9456 10.5509 -8.2503 0.0010 0.0002 0.0020 0.0054 0.0083 0.0008 0.0020 0.0100 0.0001 0.0014 0.0065 0.0030 -2536.6573 -1280.4042 -71.5015 -299.5791 0.0064 90.9043 0.0121 -0.0140 0.0091 -527.3152 -358.6478 -193.0807 0.0001 -0.0018 0.2902 0 -750.1600632 9.832E-9 8.364E-4 -5.6543104,-2.1900081,7.8443185,-6.133864,0.0007623,0.0001146 C01 [X(C6H4N4O4)] 0.0000597 0.0000525 0.0002229 @ 0.000071545 0.001399600 0.000008999 -0.000069783 -0.001388913 0.000005277 0.000656830 0.000262613 0.000003927 -0.000650168 -0.000259586 0.000001639 0.001086911 -0.000446649 -0.000005129 -0.001083964 0.000445350 0.000002002 -0.000311122 0.000844715 0.000010147 0.000315948 -0.000836834 -0.000004672 -0.001441409 0.001640779 0.000010686 0.001441496 -0.001637870 0.000003246 0.000616912 -0.002949763 -0.000023221 -0.000623583 0.002932341 -0.000008147 0.000107642 -0.000592196 -0.000010707 -0.000116422 0.000586597 0.000005684 -0.000201709 -0.000021119 -0.000000915 0.000201089 0.000020877 0.000000274 0.000192679 -0.000155516 0.000000579 -0.000192892 0.000155574 0.000000331 192.08859999999993 AuxInfo=1/0/N:9,10,11,12,14,13,5,6,7,8,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNNNC3C3C3C3C3C3HHHH/rB:;;;;;;;s5;s6s9;s1s7s9;s2s8s10;s3s6s7;s4s5s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000081210 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H4N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08859999999993 0 1 AuxInfo=1/0/N:9,10,11,12,14,13,5,6,7,8,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNNNC3C3C3C3C3C3HHHH/rB:;;;;;;;s5;s6s9;s1s7s9;s2s8s10;s3s6s7;s4s5s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17544.inp" -scrdir="/scratch/" chk=000081210-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 000081210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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| 0.002949 0.000837 0.003959 0.001350 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.820212e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.8573909575 148 352 148 50 50 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 0 192.08859999999993 AuxInfo=1/0/N:9,10,11,12,14,13,5,6,7,8,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNNNC3C3C3C3C3C3HHHH/rB:;;;;;;;s5;s6s9;s1s7s9;s2s8s10;s3s6s7;s4s5s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.030814 0.000000 4.705634 5.031813 0.000000 5.031835 4.705634 7.652044 0.000000 2.835525 4.118807 5.529340 2.350040 0.000000 4.118807 2.835508 2.350040 5.529335 3.693067 0.000000 2.354831 4.994962 2.351368 6.004797 3.684289 2.356905 0.000000 4.994981 2.354830 6.004794 2.351369 2.356912 3.684284 4.961777 0.000000 2.416884 3.646584 4.139794 3.618364 1.389548 2.417038 2.409233 2.731075 0.000000 3.646586 2.416878 3.618364 4.139789 2.417036 1.389548 2.731068 2.409232 1.380970 0.000000 1.262876 4.896852 3.679215 4.809262 2.459756 2.856165 1.410126 4.208312 1.477969 2.481499 0.000000 4.896852 1.262886 4.809261 3.679199 2.856154 2.459755 4.208303 1.410112 2.481494 1.477966 3.844131 0.000000 3.694550 4.237640 1.254640 6.412861 4.274806 1.402655 1.423108 4.868920 2.885262 2.459844 2.551990 3.781279 0.000000 4.237661 3.694556 6.412867 1.254633 1.402659 4.274808 4.868927 1.423117 2.459850 2.885264 3.781285 2.551981 5.181129 0.000000 2.482421 5.144798 6.080047 2.599217 1.026149 4.495815 3.984151 3.298814 2.080731 3.327168 2.600845 3.882034 4.845786 2.094366 0.000000 5.144798 2.482392 2.599222 6.080031 4.495808 1.026148 3.298808 3.984133 3.327166 2.080725 3.882044 2.600837 2.094369 4.845779 5.375115 0.000000 2.570384 5.993569 2.534419 6.870091 4.522647 3.272544 1.026040 5.966688 3.344229 3.756881 2.083545 5.233735 2.074313 5.784791 4.658134 4.134283 0.000000 5.993588 2.570386 6.870085 2.534423 3.272552 4.522641 5.966687 1.026040 3.756888 3.344228 5.233744 2.083537 5.784783 2.074321 4.134288 4.658114 6.977751 0.000000 C6H4N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:9,10,11,12,14,13,5,6,7,8,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:18O1O1O1O1NNNNC3C3C3C3C3C3HHHH/rB:;;;;;;;s5;s6s9;s1s7s9;s2s8s10;s3s6s7;s4s5s8;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 1.1199945 0.5768832 0.3807617 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22884 LenC2= 3940 LenP2D= 14069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.89D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 144 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -749.734772090362 -749.737696306840 -0.002924216478 -750.067475322966 -0.329779016126 -749.658009110566 0.409466212400 -750.121574099200 -0.463564988634 -750.158950243121 -0.037376143921 -750.159576115087 -0.000625871966 -750.159960517668 -0.000384402580 -750.160015375079 -0.000054857411 -750.160017796034 -0.000002420954 -750.160063002789 -0.000045206756 -750.160062602589 0.000000400201 -750.160063187292 -0.000000584704 -750.160063205655 -0.000000018363 -750.160063227747 -0.000000022092 -750.160063227906 -0.000000000159 -750.160063228101 -0.000000000195 -750.160063228107 -0.000000000006 -750.160063228115 -0.000000000008 -750.160063228 19 7.470392111163e+02 -3.497103028686e+03 1.129046363384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532361. IVT= 86610 IEndB= 86610 NGot= 4160749568 MDV= 4099871108 LenX= 4099871108 LenY= 4099848763 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= 11026 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451385. 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= 11026 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= 8.60D-15 1.75D-09 XBig12= 5.66D+02 1.89D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.60D-15 1.75D-09 XBig12= 2.13D+02 2.93D+00. 54 vectors produced by pass 2 Test12= 8.60D-15 1.75D-09 XBig12= 9.44D-01 1.15D-01. 54 vectors produced by pass 3 Test12= 8.60D-15 1.75D-09 XBig12= 1.47D-03 5.79D-03. 52 vectors produced by pass 4 Test12= 8.60D-15 1.75D-09 XBig12= 5.67D-07 1.35D-04. 14 vectors produced by pass 5 Test12= 8.60D-15 1.75D-09 XBig12= 3.86D-11 7.67D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.75D-09 XBig12= 7.62D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.187 12.187 132.287 0.001 -0.001 41.393 291.011 65.829 375.296 0.000 -0.002 60.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.400S 2017-06-11T13:55:06.000+02:00 -18.79415 -18.79415 -18.78106 -18.78106 -14.09791 -14.09791 -14.09241 -14.09241 -10.08298 -10.08297 -10.06629 -10.06627 -10.01978 -10.01937 -1.02813 -1.01874 -1.00385 -0.99864 -0.94036 -0.92619 -0.88954 -0.88688 -0.77367 -0.70171 -0.65773 -0.64841 -0.61560 -0.60089 -0.55578 -0.52582 -0.49997 -0.49717 -0.48147 -0.46474 -0.44778 -0.41788 -0.41394 -0.40252 -0.40064 -0.39447 -0.39107 -0.36708 -0.31122 -0.28410 -0.28378 -0.28251 -0.27243 -0.25807 -0.25611 -0.23282 -0.13970 -0.07732 -0.06525 -0.02382 0.02037 0.03128 0.04510 0.05686 0.05862 0.09242 0.09717 0.10557 0.11304 0.13139 0.14331 0.15283 0.18023 0.18803 0.19664 0.21738 0.22058 0.23234 0.24972 0.27210 0.27685 0.28254 0.28446 0.28968 0.30212 0.30591 0.32455 0.33803 0.35561 0.38722 0.39179 0.40884 0.41999 0.42391 0.43374 0.45144 0.46016 0.50497 0.51456 0.51505 0.52056 0.53518 0.59637 0.59666 0.60275 0.64867 0.65914 0.67119 0.70728 0.71244 0.74035 0.74954 0.75764 0.76180 0.76774 0.77439 0.79330 0.80144 0.81226 0.83632 0.85045 0.88082 0.88110 0.89814 0.91194 0.96871 0.98876 1.02072 1.02335 1.06423 1.14321 1.17988 1.28182 1.31621 1.39406 1.45331 1.60844 1.60912 1.65330 1.67487 22.21350 22.34653 22.37137 22.45683 22.52381 22.64928 31.39575 31.40295 31.44195 31.45691 41.49636 41.50014 41.50426 41.51975 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 O O N N N N C C C C C C H H H H -0.234530 -0.234542 -0.219844 -0.219835 -0.397753 -0.397747 -0.395267 -0.395263 0.195092 0.195092 0.150489 0.150489 0.142911 0.142913 0.381415 0.381416 0.377482 0.377483 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 O O O O N N N N C C C C C C -0.234530 -0.234542 -0.219844 -0.219835 -0.016338 -0.016332 -0.017785 -0.017780 0.195092 0.195092 0.150489 0.150489 0.142911 0.142913 0.00000 6.18180293e-05 5.04364540e-05 2.22334267e-04 1.50187098e+02 1.21866417e+01 1.32286519e+02 8.20064260e-04 -1.23845498e-03 4.13931877e+01 -10.4508 0.0005 0.0008 0.0009 7.5886 8.1574 72.8247 126.5300 169.3790 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 72.8247 126.5300 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