Gaussian 09 GINC-KIMIK2019 CBGUSER 000253287 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.1017 0 1 AuxInfo=1/0/N:11,10,9,7,6,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s1s2;s5;s1;s1s3s4;s6;s7s9;s6;s7;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10908.inp" -scrdir="/scratch/" chk=000253287.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 4 4 4 5 6 6 7 7 9 9 10 11 11 11 5 7 8 3 5 8 8 18 19 6 9 11 10 12 10 13 14 15 16 17 1.4296 1.403 1.4171 1.3314 1.3776 1.3748 1.422 1.0227 1.0227 1.4412 1.3706 1.4855 1.3664 1.0933 1.437 1.0899 1.0909 1.0965 1.1039 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 3 2 8 8 18 1 1 2 5 5 9 1 1 10 1 1 3 6 6 10 7 7 9 6 6 6 15 15 16 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 8 8 5 8 18 19 19 2 6 6 9 11 11 10 12 12 3 4 4 10 13 13 9 14 14 15 16 17 16 17 17 122.0251 105.0613 132.9136 108.878 110.5334 110.8145 110.8143 108.1063 107.9928 119.021 132.9862 117.8495 117.9557 124.1948 117.7815 116.8133 125.4052 107.5346 121.3084 131.157 121.6294 120.7109 117.6597 121.6934 120.1968 118.1098 113.2758 111.0271 111.0103 107.7683 107.7712 105.6226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 5 5 8 8 5 5 7 7 5 3 3 2 2 18 18 19 19 1 1 2 2 5 5 11 11 5 5 5 9 9 9 1 1 12 12 6 6 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 3 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 2 6 2 6 10 12 10 12 3 4 3 4 8 1 6 1 4 1 3 1 3 9 11 9 11 10 13 10 13 15 16 17 15 16 17 9 14 9 14 7 14 7 14 179.9476 -0.0494 0.0081 -179.9889 0.0288 -179.9721 179.949 -0.0519 -0.0155 179.9877 -179.9454 0.0577 -0.0127 0.0025 179.9989 0.0179 -179.9857 119.8728 -60.1232 -120.1134 59.8906 0.0385 -179.9718 -179.9577 0.032 -0.0098 179.9923 -179.9988 0.0033 179.6465 58.2293 -58.945 -0.3645 -121.7817 121.044 0.0015 -179.994 -179.9975 0.007 -0.0109 179.9847 179.9871 -0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3267 LenP2D= 11878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00957 0.01358 0.01469 0.01539 0.01554 0.01576 0.01621 0.01874 0.01930 0.01956 0.02068 0.02167 0.02276 0.02325 0.07264 0.07473 0.15008 0.15981 0.16000 0.16000 0.16002 0.16053 0.16105 0.16190 0.21978 0.22969 0.23924 0.24564 0.25121 0.25221 0.30752 0.32565 0.33254 0.33486 0.34083 0.34436 0.34741 0.34800 0.35288 0.36407 0.38632 0.39822 0.41260 0.43890 0.43968 0.45734 0.46824 0.49209 0.49633 0.51019 0.51998 RFO step: Lambda=-2.53934738D-06. 1 2 3 0.00138698 0.00000182 0.00000000 0.00000492 0.00000474 0.00000474 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.67657 2.62394 2.65990 2.66854 2.59337 2.57153 2.65182 1.93156 1.93152 2.71013 2.64237 2.85265 2.61725 2.06297 2.72441 2.06930 2.06575 2.08362 2.08838 2.08845 2.14522 1.84387 2.29410 1.86360 1.90133 2.02950 2.02880 1.98097 1.91257 2.09134 2.27927 2.04066 2.07605 2.16647 2.05710 2.02921 2.19688 1.90341 2.12795 2.25182 2.12405 2.08045 2.07869 2.10800 2.07611 2.09907 1.94131 1.93205 1.93159 1.90174 1.90137 1.85334 -3.14136 -0.00001 0.00048 -3.14137 0.00032 -3.14097 -3.14158 0.00031 -0.00140 3.14039 3.14046 -0.00093 -0.00148 0.00059 -3.14072 0.00181 -3.14001 1.93273 -1.20862 -1.94765 1.19419 -0.00032 3.14058 3.14096 -0.00132 0.00036 -3.14138 -3.14050 0.00094 3.13790 1.02094 -1.02910 -0.00444 -2.12140 2.11175 -0.00028 3.14144 3.14098 -0.00049 -0.00006 3.14140 -3.14151 -0.00005 0.00009 -0.00012 0.00006 -0.00053 -0.00032 -0.00003 -0.00008 0.00002 0.00000 0.00013 -0.00034 -0.00024 -0.00018 0.00001 0.00028 0.00001 -0.00001 0.00008 0.00005 0.00005 0.00010 -0.00007 -0.00002 -0.00019 0.00045 0.00005 -0.00002 0.00001 0.00016 -0.00009 -0.00007 0.00001 -0.00017 0.00016 -0.00005 0.00001 0.00004 -0.00035 0.00007 0.00029 0.00003 0.00007 -0.00010 0.00001 0.00009 -0.00010 0.00007 0.00003 0.00004 -0.00005 -0.00005 -0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00006 0.00003 0.00004 0.00001 0.00005 -0.00001 -0.00002 -0.00007 -0.00004 -0.00004 -0.00007 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00012 0.00048 -0.00010 -0.00008 0.00000 -0.00015 -0.00015 0.00007 -0.00005 0.00001 -0.00001 0.00000 -0.00007 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00005 0.00015 -0.00010 -0.00022 0.00019 0.00037 0.00036 0.00025 0.00009 0.00000 -0.00009 -0.00001 0.00011 -0.00010 0.00001 0.00003 -0.00004 -0.00021 0.00022 -0.00001 0.00001 -0.00007 0.00006 0.00003 -0.00006 0.00003 0.00003 -0.00004 -0.00005 0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00006 -0.00004 0.00000 -0.00001 0.00006 0.00005 0.00010 0.00005 0.00005 0.00000 0.00006 0.00000 -0.00002 -0.00010 -0.00004 -0.00060 -0.00066 0.00063 0.00057 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00013 -0.00001 0.00072 -0.00144 -0.00064 -0.00004 -0.00059 0.00003 -0.00002 0.00054 -0.00099 -0.00097 -0.00061 0.00004 0.00075 -0.00001 -0.00002 0.00017 0.00020 0.00019 0.00043 -0.00054 0.00011 -0.00040 0.00101 0.00049 0.00010 0.00072 0.00062 -0.00056 -0.00006 0.00021 -0.00096 0.00075 -0.00016 0.00009 0.00006 -0.00068 -0.00024 0.00092 0.00010 0.00073 -0.00083 -0.00003 0.00084 -0.00082 0.00071 0.00034 0.00042 -0.00050 -0.00048 -0.00057 -0.00078 -0.00009 -0.00186 -0.00117 0.00015 -0.00015 0.00154 0.00124 0.00323 0.00164 0.00202 0.00043 0.00219 -0.00014 -0.00093 -0.00341 -0.00167 -0.00222 -0.00415 -0.00025 -0.00218 -0.00005 -0.00009 0.00081 0.00077 0.00011 0.00012 0.00015 0.00016 0.00028 0.00020 0.00044 0.00024 0.00016 0.00040 -0.00009 -0.00027 0.00025 0.00007 -0.00005 0.00014 -0.00005 0.00013 0.00017 0.00000 0.00084 -0.00096 -0.00074 -0.00012 -0.00059 -0.00013 -0.00017 0.00061 -0.00104 -0.00096 -0.00062 0.00005 0.00068 -0.00003 -0.00003 0.00012 0.00016 0.00016 0.00038 -0.00040 0.00001 -0.00062 0.00120 0.00083 0.00044 0.00094 0.00071 -0.00056 -0.00015 0.00020 -0.00085 0.00065 -0.00014 0.00012 0.00002 -0.00089 -0.00002 0.00091 0.00011 0.00067 -0.00077 0.00000 0.00078 -0.00078 0.00073 0.00030 0.00037 -0.00048 -0.00046 -0.00055 -0.00079 -0.00008 -0.00192 -0.00121 0.00015 -0.00016 0.00160 0.00129 0.00332 0.00169 0.00206 0.00042 0.00225 -0.00014 -0.00095 -0.00351 -0.00172 -0.00282 -0.00482 0.00039 -0.00160 -0.00005 -0.00010 0.00083 0.00079 0.00011 0.00012 0.00016 0.00016 0.00030 0.00020 0.00046 0.00025 0.00016 0.00042 -0.00009 -0.00028 0.00025 0.00007 -0.00004 0.00015 -0.00005 0.00014 2.67674 2.62395 2.66074 2.66758 2.59263 2.57142 2.65124 1.93144 1.93134 2.71074 2.64133 2.85169 2.61663 2.06302 2.72509 2.06928 2.06572 2.08374 2.08855 2.08861 2.14561 1.84347 2.29411 1.86298 1.90252 2.03034 2.02923 1.98191 1.91328 2.09078 2.27912 2.04086 2.07520 2.16712 2.05696 2.02933 2.19690 1.90252 2.12794 2.25273 2.12416 2.08112 2.07791 2.10800 2.07689 2.09829 1.94205 1.93235 1.93196 1.90126 1.90091 1.85280 3.14104 -0.00009 -0.00144 3.14061 0.00047 -3.14113 -3.13999 0.00160 0.00192 -3.14111 -3.14067 -0.00051 0.00077 0.00045 3.14151 -0.00170 3.14146 1.92990 -1.21344 -1.94726 1.19259 -0.00037 3.14048 -3.14139 -0.00054 0.00047 -3.14126 -3.14034 0.00111 3.13820 1.02114 -1.02864 -0.00419 -2.12124 2.11216 -0.00037 3.14117 3.14123 -0.00042 -0.00011 3.14155 -3.14156 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000530 0.000120 0.006564 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.877885e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 4 4 4 5 6 6 7 7 9 9 10 11 11 11 5 7 8 3 5 8 8 18 19 6 9 11 10 12 10 13 14 15 16 17 1.4164 1.3885 1.4076 1.4121 1.3724 1.3608 1.4033 1.0221 1.0221 1.4341 1.3983 1.5096 1.385 1.0917 1.4417 1.095 1.0931 1.1026 1.1051 1.1052 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 7 3 2 8 8 18 1 1 2 5 5 9 1 1 10 1 1 3 6 6 10 7 7 9 6 6 6 15 15 16 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 8 8 5 8 18 19 19 2 6 6 9 11 11 10 12 12 3 4 4 10 13 13 9 14 14 15 16 17 16 17 17 122.9121 105.6459 131.442 106.7764 108.9379 116.2821 116.2414 113.5012 109.5823 119.8249 130.5928 116.9211 118.9491 124.1298 117.8633 116.2649 125.8718 109.0575 121.9226 129.02 121.6989 119.201 119.1001 120.7796 118.9523 120.268 111.229 110.6985 110.6718 108.9615 108.9407 106.1888 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 5 5 8 8 5 5 7 7 5 3 3 2 2 18 18 19 19 1 1 2 2 5 5 11 11 5 5 5 9 9 9 1 1 12 12 6 6 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 5 5 5 5 7 7 7 7 8 8 8 8 3 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 2 6 2 6 10 12 10 12 3 4 3 4 8 1 6 1 4 1 3 1 3 9 11 9 11 10 13 10 13 15 16 17 15 16 17 9 14 9 14 7 14 7 180.0135 -0.0008 0.0272 180.0129 0.0181 -179.9644 -179.9995 0.018 -0.0804 -180.0688 -180.0651 -0.0534 -0.0847 0.0336 180.05 0.1034 180.0907 110.737 -69.2488 -111.592 68.4222 -0.0183 179.9419 -180.0361 -0.0758 0.0205 -179.9879 -179.9375 0.0541 179.7886 58.4957 -58.9631 -0.2542 -121.5471 120.9941 -0.0159 179.9914 179.9647 -0.028 -0.0036 179.989 -179.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.1017 AuxInfo=1/0/N:11,10,9,7,6,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s1s2;s5;s1;s1s3s4;s6;s7s9;s6;s7;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.271167 0.000000 2.252191 1.331414 0.000000 2.474851 3.617495 2.546680 0.000000 1.429600 1.377590 2.203929 3.622850 0.000000 2.473848 2.584998 3.625564 4.906859 1.441210 0.000000 1.402968 3.606077 3.637792 3.117013 2.477754 2.873627 0.000000 1.417144 2.224145 1.374807 1.422036 2.259413 3.625641 2.585370 0.000000 2.775305 3.748561 4.555477 5.207436 2.408584 1.370624 2.448461 4.161423 0.000000 2.371132 4.147633 4.558876 4.463649 2.797936 2.451389 1.366364 3.751862 1.436984 0.000000 3.818453 3.091895 4.375172 6.131045 2.508209 1.485510 4.358223 4.756493 2.524665 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3.436105 5.246263 1.095028 2.193884 2.794959 4.387415 0.000000 3.367453 5.246990 5.609267 5.164390 3.898771 3.462951 2.139850 4.666717 2.205040 1.093149 4.771899 2.554867 2.525277 0.000000 4.632927 4.152437 5.487210 7.024691 3.462122 2.167918 4.927542 5.709855 2.696461 4.134307 1.102604 6.014359 2.465011 4.826580 0.000000 4.172024 3.041106 4.406285 6.300549 2.831654 2.163177 4.881627 4.926429 3.296679 4.524963 1.105123 5.937831 3.570760 5.436429 1.796915 0.000000 4.173273 3.047578 4.412180 6.302559 2.834448 2.162870 4.880484 4.929428 3.293410 4.522024 1.105161 5.936531 3.565945 5.432458 1.796713 1.767400 0.000000 3.131032 4.136681 2.937585 1.022139 4.204346 5.490936 3.702005 2.069833 5.804066 5.050519 6.704792 3.345872 6.877286 5.733973 7.606889 6.731750 6.955277 0.000000 3.135476 4.133507 2.932587 1.022115 4.205564 5.493855 3.710898 2.069374 5.810247 5.059282 6.705400 3.356943 6.883840 5.744351 7.609628 6.951108 6.733107 1.709592 0.000000 2.0024010 1.0393720 0.6899111 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3267 LenP2D= 11876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.26D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -489.687377845397 -489.676426892855 0.010950952542 -489.834828785007 -0.158401892152 -489.850154122248 -0.015325337240 -489.870719299506 -0.020565177258 -489.873748171779 -0.003028872273 -489.874097464279 -0.000349292501 -489.874106782164 -0.000009317884 -489.874110850434 -0.000004068270 -489.874124123597 -0.000013273163 -489.874124181502 -0.000000057905 -489.874124223625 -0.000000042123 -489.874124266513 -0.000000042888 -489.874124273347 -0.000000006833 -489.874124273959 -0.000000000612 -489.874124273982 -0.000000000023 -489.874124273985 -0.000000000003 -489.874124274 17 4.878265715255e+02 -2.303359640167e+03 7.441491490136e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24225802e-01 1.61280841e+00 8.58052800e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001373106 -0.002906830 -0.000083081 0.052695349 -0.015183280 0.000257338 -0.051697128 0.019931244 -0.000002178 0.004566760 -0.015597218 -0.000701636 -0.002868876 0.012777276 0.000540832 -0.016648248 -0.018409457 -0.001269938 -0.020611745 -0.007673396 -0.000798024 0.013402462 0.008007589 0.000636549 0.003982548 0.019803075 0.001040310 0.015170077 0.004749978 0.000549345 0.006132000 -0.014928215 -0.000599161 -0.000378546 -0.002110898 -0.000109966 0.003641069 -0.001801477 -0.000026660 -0.002262958 0.002917485 0.000094995 0.003409910 0.003861381 0.000253196 -0.000959781 -0.000794670 -0.000930281 -0.000965618 -0.000902829 0.000850457 -0.002480966 0.004475931 -0.006580760 -0.002753202 0.003784311 0.006878664 0.052695349 0.012564264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -489.881727832649 -489.881749924486 -0.000022091836 -489.881747845741 0.000002078744 -489.881751910550 -0.000004064808 -489.881752028063 -0.000000117514 -489.881752039767 -0.000000011704 -489.881752042602 -0.000000002835 -489.881752042665 -0.000000000063 -489.881752042686 -0.000000000021 -489.881752042684 0.000000000002 -489.881752043 10 4.876217477249e+02 -2.300702414421e+03 7.429890730414e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -14.084734 -14.017028 -14.011095 -14.008638 -9.990119 -9.968956 -9.961455 -9.940442 -9.929324 -9.925237 -9.897955 -0.985187 -0.871315 -0.840503 -0.769462 -0.727211 -0.697981 -0.647094 -0.596459 -0.576737 -0.554801 -0.488124 -0.479098 -0.465150 -0.453571 -0.427858 -0.419164 -0.405274 -0.371162 -0.366819 -0.337049 -0.336085 -0.318411 -0.280916 -0.258046 -0.244441 -0.231494 -0.198175 -0.197590 -0.076441 -0.043649 -0.006063 0.045923 0.072837 0.091012 0.098210 0.104189 0.123402 0.131950 0.135068 0.152581 0.155307 0.164606 0.175515 0.198179 0.211928 0.225564 0.233114 0.233521 0.246287 0.258829 0.266757 0.280341 0.295187 0.308326 0.319939 0.341389 0.342947 0.346154 0.351313 0.373966 0.384460 0.398724 0.406044 0.406628 0.423201 0.461788 0.480728 0.485735 0.492789 0.511336 0.519106 0.541042 0.552986 0.557350 0.595664 0.598242 0.613976 0.633441 0.671815 0.672814 0.677636 0.730886 0.759904 0.833423 0.867282 0.878059 0.897820 0.928679 0.940172 0.943261 0.946817 0.985570 1.008373 1.065252 1.078897 1.120269 1.136779 1.221182 1.262648 1.285760 1.373486 1.425526 1.501439 1.554072 22.296576 22.450652 22.474370 22.580873 22.631119 22.656018 22.727181 31.420566 31.467456 31.532524 31.567383 22.043213 22.047333 22.048323 22.047316 15.956784 15.952308 15.956010 15.955647 15.955678 15.955493 15.955947 1.820323 2.023936 1.900171 1.692175 1.858293 1.925637 1.544547 1.680333 1.687700 1.627221 1.462331 1.265572 1.646737 1.502316 1.436515 1.222285 1.321563 1.011059 1.269314 1.360165 1.381038 1.270244 1.326984 1.809427 1.450242 1.865674 2.097037 1.477982 1.600251 1.731418 1.945481 1.429656 1.873531 1.241024 1.558014 1.376567 1.747929 1.255827 1.448502 1.578446 1.538860 1.475345 0.889534 2.121000 1.476870 1.342137 1.391619 1.385466 1.714916 1.384155 1.771081 1.678169 1.675027 1.362502 2.067674 1.811338 1.451585 1.403317 2.293491 2.801032 1.470145 2.479096 2.121649 1.500136 2.154357 2.211553 1.529501 2.313806 2.605298 1.632820 2.217863 2.902679 2.015921 2.057719 2.728595 1.958733 2.491862 2.299352 2.464486 2.217554 1.916956 2.043599 2.063479 2.451639 2.936478 2.682094 2.861797 2.795156 2.687886 2.951662 3.083054 2.957791 3.008187 2.512085 2.780666 2.751208 2.715759 2.700608 2.739957 3.696837 3.359028 3.384039 4.098209 3.991476 57.408173 57.402071 57.404388 57.405443 57.397266 57.393097 57.385875 80.079146 80.070810 80.083628 80.048409 4.876217477249D+02 PT424.500S 2018-02-15T06:32:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.232801 -0.085499 -0.070058 -0.580646 0.022552 0.396717 -0.204221 0.002507 -0.361950 -0.191787 -0.789976 0.280457 0.249605 0.230890 0.219221 0.249346 0.249143 0.308227 0.308270 0.00000 -9.96896 -9.96146 -9.94044 -9.92932 -9.92524 -9.89796 -0.98519 -0.87132 -0.84050 -0.76946 -0.72721 -0.69798 -0.64709 -0.59646 -0.57674 -0.55480 -0.48812 -0.47910 -0.46515 -0.45357 -0.42786 -0.41916 -0.40527 -0.37116 -0.36682 -0.33705 -0.33608 -0.31841 -0.28092 -0.25805 -0.24444 -0.23149 -0.19817 -0.19759 -0.07644 -0.04365 -0.00606 0.04592 0.07284 0.09101 0.09821 0.10419 0.12340 0.13195 0.13507 0.15258 0.15531 0.16461 0.17551 0.19818 0.21193 0.22556 0.23311 0.23352 0.24629 0.25883 0.26676 0.28034 0.29519 0.30833 0.31994 0.34139 0.34295 0.34615 0.35131 0.37397 0.38446 0.39872 0.40604 0.40663 0.42320 0.46179 0.48073 0.48574 0.49279 0.51134 0.51911 0.54104 0.55299 0.55735 0.59566 0.59824 0.61398 0.63344 0.67181 0.67281 0.67764 0.73089 0.75990 0.83342 0.86728 0.87806 0.89782 0.92868 0.94017 0.94326 0.94682 0.98557 1.00837 1.06525 1.07890 1.12027 1.13678 1.22118 1.26265 1.28576 1.37349 1.42553 1.50144 1.55407 22.29658 22.45065 22.47437 22.58087 22.63112 22.65602 22.72718 31.42057 31.46746 31.53252 31.56738 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 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 -14.08473 -14.01703 -14.01110 -14.00864 -9.99012 -9.96896 -9.96146 -9.94044 -9.92932 -9.92524 -9.89796 -0.98519 -0.87132 -0.84050 -0.76946 -0.72721 -0.69798 -0.64709 -0.59646 -0.57674 -0.55480 -0.48812 -0.47910 -0.46515 -0.45357 -0.42786 -0.41916 -0.40527 -0.37116 -0.36682 -0.33705 -0.33608 -0.31841 -0.28092 -0.25805 -0.24444 -0.23149 -0.19817 -0.19759 -0.07644 -0.04365 -0.00606 0.04592 0.07284 0.09101 0.09821 0.10419 0.12340 0.13195 0.13507 0.15258 0.15531 0.16461 0.17551 0.19818 0.21193 0.22556 0.23311 0.23352 0.24629 0.25883 0.26676 0.28034 0.29519 0.30833 0.31994 0.34139 0.34295 0.34615 0.35131 0.37397 0.38446 0.39872 0.40604 0.40663 0.42320 0.46179 0.48073 0.48574 0.49279 0.51134 0.51911 0.54104 0.55299 0.55735 0.59566 0.59824 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0.05877 -0.06516 -0.35607 -0.03356 -0.19291 0.28180 -0.37999 0.05549 -0.33362 0.29892 -0.30077 -0.52486 0.28985 0.81422 0.12468 -0.46873 0.14679 -0.43888 -0.11700 -0.73018 0.13343 0.24185 -0.52539 0.69913 -0.85890 -0.38860 -0.16402 -0.38236 0.27479 -0.20018 -0.37488 -0.61469 1.38487 -0.70749 1.27320 0.05453 0.31504 -0.01905 0.04957 -0.20041 0.14022 0.06521 0.16042 0.23771 0.27195 0.39723 -0.59663 -1.14656 -0.05028 -0.00800 0.01585 0.00157 -0.00876 0.02438 -0.00866 -0.00041 -0.00008 -0.04456 0.04868 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15925 0.83092 0.84335 0.68786 1.01334 1.00912 1.06931 0.08496 0.10831 0.40407 1.16009 0.82990 0.91161 0.82095 0.82444 1.09254 0.89704 -0.00948 0.28070 0.30479 1.16012 0.82991 0.91410 0.82429 0.96019 1.00179 0.84662 0.10938 0.15749 0.28708 1.15910 0.83133 0.82029 0.72639 0.97475 1.19336 0.97039 0.23608 0.50623 0.20995 1.17438 0.81388 0.77566 0.33747 0.91577 0.80285 0.85456 -0.06676 0.11448 0.22605 1.17440 0.81401 0.76092 0.37251 0.89223 0.93139 0.75607 -0.10968 -0.14708 0.19460 1.17435 0.81426 0.76107 0.47061 0.96046 0.83177 0.80707 0.07080 0.09529 0.22147 1.17429 0.81440 0.76899 0.24513 0.80482 0.85703 0.90056 0.06176 0.09086 0.22864 1.17439 0.81412 0.75220 0.53682 0.93600 0.90484 0.77167 0.19224 0.00748 0.25564 1.17436 0.81420 0.75254 0.51614 0.90652 0.94069 0.77576 -0.05067 0.12229 0.24885 1.17418 0.81434 0.72417 0.73392 0.90318 0.89707 0.93782 0.18733 0.16143 0.23765 0.50811 0.21411 0.51441 0.24138 0.51262 0.25689 0.51047 0.27600 0.50460 0.24622 0.50460 0.24642 0.49201 0.18998 0.49195 0.18988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.210469 -0.112588 -0.090957 -0.627874 0.051666 0.360620 -0.207153 0.053528 -0.345392 -0.200667 -0.771083 0.277783 0.244216 0.230490 0.213536 0.249177 0.248978 0.318013 0.318175 0.00000 3.65209904e-01 1.85283166e+00 9.60663832e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9283 4.7094 0.2442 4.8062 -49.9820 -68.9501 -64.3482 -7.4698 -0.0930 -0.4778 11.1114 -7.8567 -3.2547 -7.4698 -0.0930 -0.4778 -33.5076 23.1192 1.0379 17.5794 15.5321 1.4232 -14.7877 -6.2394 3.0482 2.2142 -1087.0951 -736.3554 -78.5977 -29.2346 -9.2719 21.7200 -15.1342 -10.9168 -17.0438 -354.7012 -220.0485 -142.2161 -7.6031 -2.6962 -3.9138 0 -489.881752 9.473E-9 2.405E-4 8.261078,-5.8412587,-2.4198193,-5.5536241,-0.0691113,-0.3552625 C01 [X(C7H8N4)] 0.3652099 1.8528317 0.0960664 @ 0.000274576 0.000143987 0.000100273 -0.000262180 0.000103511 -0.000063979 0.000990064 0.000131648 0.000218453 0.000081152 -0.000050278 -0.000005281 -0.000494649 -0.000442346 -0.000093349 0.000485329 0.000272429 0.000025989 0.000093369 -0.000051206 0.000027758 -0.000625064 0.000058362 -0.000165062 0.000036408 -0.000615716 -0.000026914 -0.000436837 0.000228212 0.000001997 -0.000343500 0.000278370 0.000014021 -0.000018775 -0.000003103 0.000005469 -0.000005339 0.000083835 0.000002481 0.000083998 -0.000042735 -0.000004604 0.000091883 -0.000035333 0.000002228 0.000013426 -0.000053186 -0.000028515 0.000012638 -0.000062733 0.000016356 0.000013320 0.000066330 -0.000032063 0.000010182 -0.000010047 0.000004742 140.1017 AuxInfo=1/0/N:11,10,9,7,6,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s1s2;s5;s1;s1s3s4;s6;s7s9;s6;s7;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000253287 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:11,10,9,7,6,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s1s2;s5;s1;s1s3s4;s6;s7s9;s6;s7;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11292.inp" -scrdir="/scratch/" chk=000253287-Freq.chk nprocshared=4 mem=7GB #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 000253287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.001008 0.000242 0.009376 0.003436 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.065725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.2098551986 126 296 126 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:11,10,9,7,6,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s1s2;s5;s1;s1s3s4;s6;s7s9;s6;s7;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.278692 0.000000 2.254729 1.412128 0.000000 2.457497 3.631690 2.495094 0.000000 1.416380 1.372354 2.235214 3.596747 0.000000 2.466457 2.549779 3.649611 4.881438 1.434139 0.000000 1.388530 3.600846 3.618455 3.072264 2.464012 2.885180 0.000000 1.407556 2.256806 1.360798 1.403285 2.250038 3.613062 2.548796 0.000000 2.771727 3.741868 4.586257 5.183558 2.414090 1.398282 2.457697 4.152220 0.000000 2.375663 4.155711 4.578075 4.440382 2.805639 2.480364 1.384987 3.741929 1.441696 0.000000 3.838443 3.070461 4.431746 6.132723 2.535998 1.509555 4.393840 4.773661 2.569541 3.892079 0.000000 2.112192 4.386551 4.085475 2.790276 3.417070 3.973736 1.091679 2.804265 3.484148 2.209500 5.480846 0.000000 3.866320 4.677385 5.629163 6.267344 3.414572 2.155993 3.436105 5.246263 1.095028 2.193885 2.794959 4.387415 0.000000 3.367453 5.246990 5.609268 5.164390 3.898771 3.462951 2.139850 4.666717 2.205040 1.093148 4.771899 2.554867 2.525276 0.000000 4.632927 4.152437 5.487210 7.024691 3.462123 2.167919 4.927542 5.709855 2.696461 4.134307 1.102605 6.014359 2.465011 4.826580 0.000000 4.172024 3.041106 4.406285 6.300549 2.831654 2.163177 4.881627 4.926429 3.296678 4.524963 1.105123 5.937830 3.570760 5.436428 1.796914 0.000000 4.173273 3.047578 4.412179 6.302559 2.834449 2.162870 4.880484 4.929427 3.293409 4.522024 1.105161 5.936530 3.565945 5.432457 1.796714 1.767400 0.000000 3.131032 4.136681 2.937585 1.022138 4.204346 5.490936 3.702006 2.069834 5.804066 5.050519 6.704792 3.345873 6.877287 5.733974 7.606890 6.731751 6.955277 0.000000 3.135476 4.133505 2.932586 1.022114 4.205564 5.493854 3.710898 2.069373 5.810247 5.059282 6.705399 3.356943 6.883839 5.744351 7.609628 6.951107 6.733106 1.709592 0.000000 C7H8N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:11,10,9,7,6,5,8,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2/rA:19NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;;s1s2;s5;s1;s1s3s4;s6;s7s9;s6;s7;s9;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.0024009 1.0393721 0.6899111 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= 3403 NPrTT= 17646 LenC2= 3267 LenP2D= 11876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.26D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -489.703700920912 -489.699419117313 0.004281803599 -489.838322809545 -0.138903692232 -489.841780861756 -0.003458052211 -489.877861794804 -0.036080933049 -489.881454323101 -0.003592528297 -489.881863821819 -0.000409498718 -489.881876225316 -0.000012403497 -489.881880758167 -0.000004532851 -489.881795917584 0.000084840583 -489.881795943465 -0.000000025881 -489.881796020320 -0.000000076855 -489.881796055221 -0.000000034901 -489.881796067053 -0.000000011832 -489.881796067801 -0.000000000748 -489.881796067845 -0.000000000044 -489.881796067840 0.000000000005 -489.881796067843 -0.000000000004 -489.881796068 18 4.876214309434e+02 -2.300701943547e+03 7.429888613368e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33067913. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.66D-15 1.67D-09 XBig12= 3.26D+02 1.23D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.66D-15 1.67D-09 XBig12= 1.36D+02 2.60D+00. 57 vectors produced by pass 2 Test12= 5.66D-15 1.67D-09 XBig12= 5.58D-01 1.14D-01. 57 vectors produced by pass 3 Test12= 5.66D-15 1.67D-09 XBig12= 3.65D-04 2.36D-03. 41 vectors produced by pass 4 Test12= 5.66D-15 1.67D-09 XBig12= 6.34D-08 3.28D-05. 8 vectors produced by pass 5 Test12= 5.66D-15 1.67D-09 XBig12= 6.03D-12 3.91D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.67D-09 XBig12= 8.24D-16 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.559 4.646 116.128 0.003 -0.020 49.432 265.502 21.405 273.313 0.002 -0.025 77.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT564.800S 2018-02-15T06:35:06.000+01:00 -14.08474 -14.01703 -14.01110 -14.00864 -9.99012 -9.96896 -9.96146 -9.94045 -9.92934 -9.92525 -9.89796 -0.98519 -0.87132 -0.84051 -0.76947 -0.72721 -0.69798 -0.64710 -0.59646 -0.57674 -0.55480 -0.48813 -0.47910 -0.46515 -0.45357 -0.42786 -0.41917 -0.40528 -0.37116 -0.36682 -0.33705 -0.33609 -0.31842 -0.28092 -0.25805 -0.24444 -0.23149 -0.19818 -0.19759 -0.07644 -0.04365 -0.00606 0.04593 0.07283 0.09098 0.09820 0.10417 0.12340 0.13195 0.13506 0.15257 0.15531 0.16462 0.17550 0.19819 0.21192 0.22559 0.23308 0.23347 0.24629 0.25882 0.26678 0.28035 0.29516 0.30831 0.31990 0.34136 0.34286 0.34615 0.35128 0.37394 0.38445 0.39872 0.40599 0.40662 0.42320 0.46176 0.48070 0.48571 0.49279 0.51132 0.51909 0.54104 0.55299 0.55732 0.59565 0.59822 0.61398 0.63342 0.67185 0.67282 0.67763 0.73089 0.75991 0.83343 0.86727 0.87803 0.89780 0.92863 0.94018 0.94323 0.94681 0.98558 1.00836 1.06524 1.07891 1.12024 1.13680 1.22119 1.26263 1.28577 1.37349 1.42551 1.50143 1.55407 22.29656 22.45064 22.47436 22.58086 22.63112 22.65600 22.72717 31.42056 31.46745 31.53252 31.56738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.210629 -0.112554 -0.090930 -0.627917 0.051607 0.360648 -0.207027 0.053583 -0.345404 -0.200677 -0.771186 0.277781 0.244222 0.230524 0.213558 0.249202 0.249008 0.318012 0.318180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.210629 -0.112554 -0.090930 0.008274 0.051607 0.360648 0.070754 0.053583 -0.101182 0.029847 -0.059418 0.00000 1.59439175e-01 1.88424627e+00 -1.24551398e-03 1.35558794e+02 4.64640682e+00 1.16127806e+02 3.48118582e-03 -2.04787112e-02 4.94324903e+01 -199.6032 -0.0008 -0.0008 0.0003 3.1407 14.4319 16.1150 94.3575 121.9528 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 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 -199.5951 94.3563 121.9431 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