Gaussian 09 GINC-KIMIK2073 CBGUSER 000298759 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 234.1020999999999 0 1 AuxInfo=1/0/N:17,15,14,12,13,10,11,16,7,9,8,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24OO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s2s3;s4s5;s7;s8s10;s10;s9s12;s11;s13s14;s1s6s7;s1;s12;s14;s15;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12726.inp" -scrdir="/scratch/" chk=000298759.chk nprocshared=4 mem=3GB #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 000298759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 6 7 7 7 8 9 10 10 11 12 12 13 14 14 15 17 17 17 16 17 8 8 9 9 16 10 16 21 11 13 11 12 14 13 18 15 15 19 20 22 23 24 1.3756 1.4599 1.2161 1.2289 1.2178 1.2156 1.2076 1.403 1.4189 1.0525 1.4699 1.5023 1.4212 1.4246 1.4171 1.3811 1.1091 1.4091 1.3818 1.1006 1.0959 1.0949 1.0949 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 16 10 10 16 2 2 3 4 4 5 7 7 11 8 8 10 10 10 13 9 9 12 11 11 15 13 13 14 1 1 6 1 1 1 22 22 23 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 16 21 21 3 11 11 5 13 13 11 12 12 10 14 14 13 18 18 12 15 15 15 19 19 14 20 20 6 7 7 22 23 24 23 24 24 115.0656 124.8584 118.2492 116.8923 123.8677 117.9536 118.1787 125.7657 116.8238 117.4105 120.7882 120.995 118.2169 123.5833 116.2303 120.1864 119.7116 120.2589 120.0295 119.1107 118.3862 122.5031 121.0499 118.5172 120.4328 118.3321 120.0804 121.5875 125.343 106.2917 128.3653 109.681 109.6819 101.5704 111.2326 112.1203 112.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 17 17 16 16 16 16 16 21 21 10 10 21 21 2 2 3 3 4 4 5 5 7 7 12 12 7 7 11 11 8 8 10 10 10 10 18 18 9 9 12 12 11 11 19 19 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 17 17 17 10 10 10 10 16 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 7 22 23 24 11 12 11 12 1 6 1 6 10 14 10 14 12 15 12 15 8 14 8 14 13 18 13 18 15 19 15 19 9 15 9 15 14 20 14 20 13 20 13 20 -0.0067 -179.9921 61.2287 -61.2122 -179.9919 -179.996 0.0044 0.0007 -179.9989 179.9858 0.001 -0.0109 -179.9957 179.9972 -0.0024 -0.0068 179.9936 179.9778 -0.0218 -0.026 179.9744 0.002 -179.9984 -179.9983 0.0013 179.9983 -0.0022 -0.0013 179.9981 179.9994 -0.0003 -0.0002 -180.0 -179.9994 0.0003 0.0012 -179.9991 -179.9995 0.0012 0.0008 -179.9985 -0.0008 179.9985 179.9989 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35889 LenC2= 5970 LenP2D= 20076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00766 0.00900 0.01442 0.01513 0.01543 0.01625 0.01631 0.01650 0.01749 0.01819 0.02015 0.02021 0.02040 0.02085 0.02162 0.02208 0.09583 0.09666 0.10115 0.10648 0.13852 0.15950 0.16000 0.16000 0.16003 0.16015 0.16350 0.18439 0.22404 0.22927 0.23489 0.23919 0.24963 0.24991 0.24998 0.25000 0.25025 0.25171 0.26525 0.29328 0.32736 0.33475 0.33670 0.33984 0.34134 0.34248 0.34306 0.35759 0.37814 0.38523 0.39957 0.40142 0.42119 0.43220 0.44023 0.47047 0.48299 0.49774 0.56271 0.63622 0.89379 0.92946 0.96611 0.97710 1.00855 RFO step: Lambda=-4.12200010D-07. 1 2 0.00097778 0.00000093 0.00000117 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.63250 2.80011 2.43024 2.47226 2.43700 2.43111 2.36877 2.63501 2.64422 1.95849 2.78721 2.82856 2.72386 2.69710 2.67886 2.64311 2.06460 2.67404 2.64173 2.06458 2.06251 2.08344 2.08343 2.07533 2.00926 2.21834 2.00803 2.05682 2.13296 2.07309 2.07714 2.17446 2.04735 2.06137 2.11107 2.12501 2.04711 2.13905 2.02477 2.11937 2.08440 2.09295 2.10584 2.06077 2.06488 2.15753 2.10742 2.05797 2.11779 2.05054 2.09767 2.13498 2.18050 1.87201 2.23068 1.92285 1.92286 1.82403 1.91041 1.94122 1.94122 0.00030 3.14123 1.05484 -1.05468 -3.14152 -3.14159 -0.00001 0.00006 -3.14154 -3.14119 -0.00029 0.00034 3.14124 -3.14148 0.00015 -0.00014 3.14148 3.14154 -0.00006 0.00005 -3.14154 0.00002 3.14158 -3.14156 0.00000 -3.14159 0.00001 -0.00001 3.14159 3.14157 -0.00002 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14158 0.00000 0.00003 0.00009 -0.00007 0.00030 0.00000 -0.00004 0.00003 0.00001 0.00005 -0.00009 -0.00016 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00010 -0.00003 -0.00007 0.00012 0.00004 -0.00016 0.00011 -0.00006 -0.00005 -0.00007 0.00009 -0.00001 -0.00011 0.00007 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00008 -0.00008 0.00001 0.00001 0.00006 -0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 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 0.00003 0.00003 0.00011 0.00011 0.00012 0.00012 0.00006 -0.00002 -0.00005 0.00008 -0.00012 -0.00018 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00005 -0.00009 0.00002 0.00007 -0.00006 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00008 0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00009 0.00013 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00013 -0.00013 0.00014 0.00014 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 0.00000 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 0.00017 -0.00018 0.00024 -0.00010 -0.00014 -0.00003 -0.00001 0.00013 -0.00029 -0.00033 0.00012 0.00008 -0.00009 -0.00002 0.00003 -0.00008 0.00007 -0.00009 0.00000 0.00002 0.00011 0.00012 -0.00001 -0.00005 0.00037 -0.00009 -0.00028 0.00036 -0.00002 -0.00034 0.00039 -0.00021 -0.00017 0.00001 0.00003 -0.00004 0.00003 -0.00006 0.00002 -0.00002 -0.00020 0.00022 -0.00004 -0.00005 0.00009 0.00006 -0.00004 -0.00002 -0.00011 0.00008 0.00003 0.00013 0.00019 -0.00031 0.00002 -0.00001 0.00035 -0.00007 -0.00015 -0.00014 -0.00114 0.00141 -0.00004 0.00003 0.00000 0.00000 0.00003 -0.00018 -0.00015 -0.00152 0.00113 -0.00133 0.00132 -0.00009 -0.00015 -0.00009 -0.00015 0.00003 0.00003 -0.00003 -0.00003 -0.00005 0.00001 -0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00020 -0.00007 0.00036 0.00002 -0.00003 0.00004 -0.00003 0.00008 -0.00021 -0.00044 -0.00005 0.00006 -0.00007 -0.00004 0.00003 -0.00005 0.00003 -0.00006 0.00000 0.00002 0.00009 0.00010 -0.00002 0.00000 0.00028 -0.00007 -0.00021 0.00031 0.00002 -0.00033 0.00036 -0.00020 -0.00016 0.00000 0.00006 -0.00006 -0.00005 -0.00002 0.00006 -0.00005 -0.00017 0.00022 -0.00006 -0.00007 0.00013 0.00004 -0.00005 0.00001 -0.00012 0.00007 0.00006 0.00004 0.00032 -0.00036 0.00004 0.00001 0.00034 -0.00010 -0.00014 -0.00013 -0.00116 0.00145 -0.00004 0.00004 0.00000 0.00000 0.00004 -0.00018 -0.00015 -0.00155 0.00116 -0.00136 0.00134 -0.00023 -0.00028 0.00005 -0.00001 0.00004 0.00004 -0.00004 -0.00004 -0.00004 0.00002 -0.00008 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 2.63253 2.80031 2.43017 2.47261 2.43702 2.43108 2.36881 2.63498 2.64430 1.95828 2.78676 2.82851 2.72392 2.69704 2.67883 2.64314 2.06454 2.67408 2.64167 2.06459 2.06252 2.08353 2.08353 2.07531 2.00926 2.21862 2.00795 2.05661 2.13327 2.07311 2.07681 2.17482 2.04716 2.06121 2.11107 2.12506 2.04705 2.13900 2.02475 2.11943 2.08435 2.09278 2.10605 2.06071 2.06481 2.15766 2.10746 2.05793 2.11780 2.05042 2.09773 2.13504 2.18054 1.87232 2.23032 1.92289 1.92287 1.82437 1.91032 1.94108 1.94109 -0.00086 -3.14051 1.05479 -1.05464 -3.14151 -3.14159 0.00003 -0.00012 3.14150 3.14045 0.00087 -0.00102 -3.14060 3.14148 -0.00014 -0.00009 3.14147 3.14158 -0.00002 0.00001 -3.14158 -0.00003 -3.14159 3.14155 -0.00001 3.14159 -0.00001 0.00002 -3.14158 -3.14156 0.00002 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 -3.14159 0.00001 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000052 0.003863 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.851531e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 6 7 7 7 8 9 10 10 11 12 12 13 14 14 15 17 17 17 16 17 8 8 9 9 16 10 16 21 11 13 11 12 14 13 18 15 15 19 20 22 23 24 1.3931 1.4818 1.286 1.3083 1.2896 1.2865 1.2535 1.3944 1.3993 1.0364 1.4749 1.4968 1.4414 1.4272 1.4176 1.3987 1.0925 1.415 1.3979 1.0925 1.0914 1.1025 1.1025 1.0982 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 16 10 10 16 2 2 3 4 4 5 7 7 11 8 8 10 10 10 13 9 9 12 11 11 15 13 13 14 1 1 6 1 1 1 22 22 23 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 16 21 21 3 11 11 5 13 13 11 12 12 10 14 14 13 18 18 12 15 15 15 19 19 14 20 20 6 7 7 22 23 24 23 24 24 115.1222 127.1014 115.0514 117.8473 122.2095 118.7793 119.0112 124.5872 117.3047 118.1081 120.9554 121.7539 117.2907 122.5586 116.0106 121.4308 119.4271 119.9173 120.6556 118.0736 118.3087 123.6176 120.7464 117.9132 121.3404 117.4874 120.1874 122.3252 124.9333 107.2582 127.8085 110.171 110.1717 104.5092 109.4587 111.2237 111.2237 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 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 17 17 16 16 16 16 16 21 21 10 10 21 21 2 2 3 3 4 4 5 5 7 7 12 12 7 7 11 11 8 8 10 10 10 10 18 18 9 9 12 12 11 11 19 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 16 16 17 17 17 10 10 10 10 16 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 6 7 22 23 24 11 12 11 12 1 6 1 6 10 14 10 14 12 15 12 15 8 14 8 14 13 18 13 18 15 19 15 19 9 15 9 15 14 20 14 20 13 20 13 0.0175 -180.0208 60.4378 -60.4286 -179.9956 -179.9998 -0.0005 0.0037 180.0029 180.0232 -0.0165 0.0196 -180.0201 180.0067 0.0084 -0.0082 179.9935 179.9968 -0.0034 0.0031 -179.9971 0.0011 -180.0006 180.0018 0.0001 180.0003 0.0003 -0.0004 -180.0004 -180.0012 -0.0012 0.0004 180.0004 180.0 0.0003 0.0 180.0003 180.0005 0.0 0.0002 -180.0003 -0.0005 180.0 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1020999999999 AuxInfo=1/0/N:17,15,14,12,13,10,11,16,7,9,8,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24OO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s2s3;s4s5;s7;s8s10;s10;s9s12;s11;s13s14;s1s6s7;s1;s12;s14;s15;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.069130 0.000000 4.091948 2.157457 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85935 0.94918 0.87580 1.01306 1.14788 1.28132 0.19127 0.34891 0.47857 1.13260 0.85891 0.98358 0.90885 1.29970 1.00296 1.04730 0.37443 0.20756 0.34631 1.13256 0.85899 0.97484 0.92024 0.93424 1.35978 1.06927 0.16668 0.42920 0.37664 1.13260 0.85891 0.98376 0.90499 0.95991 1.34806 1.04014 0.18103 0.40943 0.34975 1.13261 0.85891 0.98470 0.90530 1.32482 0.98467 1.03757 0.39328 0.19253 0.34517 1.13244 0.85923 0.97251 0.83523 1.24735 1.11573 1.05682 0.37733 0.23960 0.38471 1.15912 0.83113 0.82018 0.76535 0.97493 0.98934 1.15480 0.14398 0.18923 0.46477 1.15948 0.83054 0.89946 0.55881 0.98708 1.00880 0.99155 0.09746 0.11747 0.29148 1.15950 0.83051 0.90140 0.56154 0.99628 1.00223 0.98297 0.11539 0.12561 0.29030 1.17437 0.81398 0.76639 0.29993 0.84994 0.93592 0.79369 -0.06940 -0.16585 0.18768 1.17428 0.81388 0.75806 0.39360 0.89032 0.83508 0.88000 -0.05109 -0.05496 0.23204 1.17428 0.81398 0.74614 0.63103 0.90758 0.97806 0.76163 0.07478 0.17605 0.20758 1.17441 0.81380 0.77081 0.38786 0.89157 0.86429 0.81762 -0.20633 -0.15216 0.22353 1.17436 0.81401 0.75424 0.58080 0.90464 0.97751 0.74124 0.03097 0.13489 0.21348 1.17432 0.81405 0.75028 0.56820 0.97277 0.90207 0.76552 0.15872 0.07349 0.21589 1.17443 0.81430 0.80154 0.12014 0.83225 0.87808 0.79330 0.06195 0.10627 0.14771 1.17435 0.81429 0.75501 0.67035 0.88082 0.77411 0.98822 0.15558 0.08547 0.19624 0.48558 0.15746 0.50223 0.20566 0.50395 0.20274 0.45311 0.15052 0.51300 0.24075 0.51300 0.24075 0.51311 0.24581 2.9720 0.0450 0.0000 2.9723 -93.7731 -113.4867 -94.1025 -22.2935 0.0014 -0.0004 6.6810 -13.0326 6.3516 -22.2935 0.0014 -0.0004 103.8294 -24.3121 0.0027 13.2940 -12.6441 -0.0084 -3.3645 -0.7448 0.0086 0.0037 -3322.2774 -2604.7495 -92.3715 -323.4882 -0.0143 -111.2813 0.0616 -0.0602 0.0503 -896.6619 -568.3699 -373.0296 0.0089 -0.0284 28.1984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1020999999999 AuxInfo=1/0/N:17,15,14,12,13,10,11,16,7,9,8,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24OO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s2s3;s4s5;s7;s8s10;s10;s9s12;s11;s13s14;s1s6s7;s1;s12;s14;s15;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.096740 0.000000 4.001971 2.271337 0.000000 7.934635 6.877675 7.366574 0.000000 6.470040 7.296971 7.062828 2.280722 0.000000 2.347699 6.536114 4.987933 6.106152 4.321543 0.000000 2.248364 4.235781 2.619455 6.073198 5.072631 2.383201 0.000000 4.840507 1.286027 1.308262 6.422000 6.468962 5.274650 2.952765 0.000000 6.702426 6.411055 6.532472 1.289605 1.286487 4.819741 4.948330 5.745165 0.000000 3.606608 3.704164 2.885984 4.821188 4.190106 3.011280 1.394385 2.557593 3.799639 0.000000 4.683752 2.378160 2.399704 4.998216 5.008542 4.442056 2.467711 1.474926 4.272847 1.441405 0.000000 4.337597 4.827133 4.306756 3.634333 2.762932 2.886328 2.464962 3.828473 2.483385 1.427246 2.449732 0.000000 5.720551 4.952466 5.058508 2.382113 2.389551 4.225803 3.727099 4.248648 1.496810 2.440266 2.776037 1.398674 0.000000 6.012858 2.719702 3.647748 4.157993 4.793301 5.417402 3.766090 2.453326 3.770466 2.493648 1.417594 2.835644 2.404711 0.000000 6.469884 4.117266 4.840268 2.761235 3.655408 5.353215 4.278294 3.756190 2.500329 2.884064 2.447463 2.479955 1.415043 1.397942 0.000000 1.393057 5.629948 3.865538 6.554934 5.089468 1.253500 1.399261 4.344812 5.314141 2.501232 3.796323 2.991168 4.387286 4.992512 5.253617 0.000000 1.481756 7.578391 5.469066 8.816517 7.076971 2.757847 3.620933 6.319947 7.540039 4.897329 6.087552 5.368362 6.765729 7.366721 7.680131 2.426705 0.000000 4.080086 5.817742 5.005617 3.966325 2.425117 2.150106 2.716483 4.733877 2.687265 2.187714 3.449133 1.092537 2.169842 3.927932 3.462650 2.688608 4.852778 0.000000 6.838280 2.314171 3.905909 4.844135 5.778242 6.447639 4.623275 2.600905 4.671696 3.464907 2.157140 3.927522 3.413207 1.092530 2.176378 5.927099 8.244004 5.019978 0.000000 7.553794 4.775393 5.804338 2.419496 3.977383 6.341497 5.369294 4.638559 2.699753 3.974942 3.450545 3.455750 2.178700 2.185678 1.091432 6.318327 8.742200 4.344310 2.549829 0.000000 2.333675 3.764530 1.782546 6.879549 6.053656 3.266130 1.036387 2.508007 5.825033 2.059666 2.591738 3.363346 4.499696 4.004124 4.799396 2.094476 3.814666 3.737134 4.673898 5.878515 0.000000 2.130201 8.020621 5.993861 8.744072 6.906734 2.743220 3.983128 6.756001 7.465227 5.145957 6.401237 5.445086 6.813118 7.611802 7.811256 2.718964 1.102507 4.823191 8.530137 8.844753 4.309250 0.000000 2.130210 8.020201 5.993611 8.743399 6.906147 2.742899 3.982881 6.755644 7.464608 5.145523 6.400773 5.444571 6.812524 7.611248 7.810644 2.718908 1.102506 4.822720 8.529585 8.844104 4.309076 1.800247 0.000000 2.053549 7.935981 5.719173 9.815481 8.141534 3.820981 4.300661 6.728950 8.550106 5.657599 6.716434 6.294219 7.691279 8.061737 8.509428 3.304205 1.098216 5.868255 8.863423 9.588613 4.249710 1.816105 1.816105 0.000000 0.5193859 0.3471283 0.2083478 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6786 NPrTT= 35889 LenC2= 5956 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.21D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -922.854308401112 -922.912628369500 -0.058319968388 -920.065732961249 2.846895408251 -922.980835934416 -2.915102973167 -923.215887810174 -0.235051875758 -923.040375166637 0.175512643536 -923.339920656393 -0.299545489755 -923.381069964644 -0.041149308252 -923.381807292285 -0.000737327641 -923.385621265447 -0.003813973161 -923.386163750695 -0.000542485248 -923.386189957323 -0.000026206629 -923.386190390598 -0.000000433275 -923.386158458171 0.000031932427 -923.386150683111 0.000007775060 -923.386159424126 -0.000008741015 -923.386159783667 -0.000000359541 -923.386159843398 -0.000000059731 -923.386159870116 -0.000000026718 -923.386159871204 -0.000000001088 -923.386159871892 -0.000000000688 -923.386159871976 -0.000000000084 -923.386159872009 -0.000000000033 -923.386159872 23 9.207709210288e+02 -4.550137128848e+03 1.512651819773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16925997e+00 1.77100487e-02 -1.24097500e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004429474 0.011291510 0.000010601 -0.040439289 0.088312940 -0.000019756 0.096224198 -0.015638877 0.000014127 -0.092853707 0.026835927 0.000026428 0.035256970 -0.091059377 -0.000023583 -0.031256803 -0.059023953 0.000010465 0.007701586 -0.003273276 0.000007853 -0.044182855 -0.058787503 0.000008535 0.051202228 0.055216019 -0.000005606 0.016613177 -0.004056236 0.000006119 -0.017857643 -0.003822330 -0.000003964 0.010135548 -0.017846962 0.000000840 -0.002909359 0.010723310 0.000001508 0.005647135 0.016157300 -0.000002958 -0.017003937 -0.004496775 0.000001561 0.016956130 0.066873028 -0.000030907 0.008805002 0.005036003 0.000001825 -0.002683780 0.010997489 -0.000000904 0.002967882 -0.004565181 0.000000650 0.002416968 -0.001023879 0.000000244 -0.014261799 -0.010895024 -0.000000752 0.000781285 -0.005152765 -0.002642599 0.000781647 -0.005153001 0.002641138 0.003529944 -0.006648389 -0.000000864 0.096224198 0.029063784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.416816456813 -923.416912483978 -0.000096027165 -923.416794385118 0.000118098861 -923.416916869304 -0.000122484186 -923.416934910231 -0.000018040927 -923.416935141890 -0.000000231659 -923.416935221773 -0.000000079883 -923.416935233602 -0.000000011829 -923.416935233895 -0.000000000293 -923.416935233948 -0.000000000053 -923.416935233956 -0.000000000008 -923.416935233961 -0.000000000005 -923.416935234 12 9.195863620286e+02 -4.516414074253e+03 1.496626455235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835035 -18.829960 -18.829218 -18.822218 -18.821965 -18.787409 -14.241876 -14.232260 -14.081079 -10.085679 -10.028340 -10.013641 -10.008099 -9.971434 -9.968296 -9.962036 -9.961578 -1.138316 -1.132340 -1.047200 -0.982753 -0.977591 -0.965322 -0.918018 -0.848375 -0.795790 -0.743373 -0.720553 -0.687490 -0.637350 -0.621619 -0.584678 -0.572331 -0.523421 -0.517875 -0.510769 -0.498643 -0.492133 -0.489783 -0.483764 -0.463368 -0.458844 -0.442768 -0.437940 -0.424890 -0.420242 -0.412503 -0.404358 -0.381019 -0.375699 -0.338385 -0.329532 -0.298373 -0.293170 -0.289795 -0.288331 -0.283515 -0.277581 -0.271845 -0.261689 -0.258018 -0.248877 -0.176301 -0.145769 -0.094459 -0.066788 -0.031854 0.012770 0.026337 0.037231 0.059503 0.073531 0.078220 0.093624 0.113772 0.116701 0.129094 0.139679 0.148419 0.154470 0.156148 0.164750 0.174106 0.187469 0.194741 0.200514 0.204698 0.218734 0.223473 0.229388 0.240960 0.262671 0.265353 0.276059 0.284719 0.287715 0.293881 0.309732 0.317220 0.321118 0.340989 0.345904 0.346503 0.355476 0.362560 0.379421 0.388233 0.402077 0.425232 0.431580 0.441265 0.481259 0.485327 0.486875 0.514080 0.518107 0.525240 0.532827 0.543062 0.556912 0.562964 0.572619 0.596745 0.613603 0.631357 0.647397 0.664086 0.665933 0.679027 0.688236 0.697900 0.708926 0.729439 0.736540 0.757474 0.771811 0.790961 0.794701 0.825128 0.843713 0.861381 0.880567 0.916253 0.921799 0.932739 0.991047 1.002595 1.024858 1.026671 1.052777 1.069523 1.095549 1.150102 1.166948 1.198159 1.221457 1.302742 1.318956 1.380331 1.399483 1.446312 1.534141 1.558097 1.646247 1.681120 1.721533 1.763514 22.204608 22.346681 22.484357 22.515999 22.532837 22.612242 22.662429 22.722890 31.300365 31.337610 31.467049 41.423865 41.428407 41.476621 41.503099 41.523635 41.549027 29.116208 29.116610 29.116506 29.116495 29.116662 29.117098 22.047011 22.046674 22.043387 15.958853 15.956417 15.954046 15.953991 15.958465 15.953827 15.953779 15.952517 2.484660 2.504132 2.422119 2.786282 2.821608 2.779951 2.040032 1.691517 1.925177 1.727944 2.064382 1.743646 2.022777 1.928114 1.715242 1.704970 2.343440 1.884749 2.252634 1.663475 1.833326 1.722694 1.994738 2.498734 1.378952 2.207329 1.351984 2.004341 1.664520 1.210207 1.749650 1.286662 1.511910 2.086214 1.500005 2.128885 1.843736 2.406578 2.355865 2.288182 2.411350 2.532702 2.554662 2.592029 1.692532 2.424249 2.679177 1.699193 2.077520 2.324150 2.414304 2.701303 3.289528 2.042512 2.084839 1.663125 2.006666 2.337098 2.021855 2.437675 1.756468 2.237251 2.329601 1.117801 1.736402 2.422509 1.684202 1.856515 1.109830 2.478173 2.758913 1.265033 2.451857 1.616942 1.285894 1.845765 1.392187 1.448495 1.834738 2.310917 1.460524 1.360877 2.373553 2.182295 1.573076 1.902443 1.824858 2.473793 2.339624 1.607030 2.424878 1.968807 2.214771 1.640759 2.581951 1.925027 3.146399 2.456851 2.614370 2.109068 2.414438 2.412225 2.105230 2.724609 2.683313 2.473051 2.268903 2.760445 2.652751 2.611209 2.344264 2.390679 2.613855 2.384078 2.465369 2.315062 2.659043 2.373104 2.330819 2.656835 2.268660 2.785687 2.835021 2.620872 2.687391 2.532720 2.830744 2.921428 2.780353 2.797168 2.906737 2.507297 2.778305 2.788437 3.063463 2.788401 2.984512 2.647230 3.216693 3.810002 3.084607 3.156627 3.992088 3.732815 4.823446 4.884259 5.071250 5.278783 5.295943 5.368307 57.410892 57.396059 57.391542 57.411461 57.404343 57.399406 57.399615 57.384676 80.067930 80.064980 80.072872 105.851329 105.851408 105.848076 105.843172 105.838918 105.836946 9.195863620285D+02 PT2110.700S 2018-04-18T19:28:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N C C C C C C C C H H H H H H H -0.277669 -0.162197 -0.222446 -0.168595 -0.159549 -0.220951 -0.492824 0.057887 0.034269 0.413341 0.128781 -0.471115 0.414590 -0.326147 -0.395318 0.270038 -0.494436 0.356963 0.292115 0.293315 0.396367 0.246246 0.246248 0.241087 0.00000 -18.78741 -14.24188 -14.23226 -14.08108 -10.08568 -10.02834 -10.01364 -10.00810 -9.97143 -9.96830 -9.96204 -9.96158 -1.13832 -1.13234 -1.04720 -0.98275 -0.97759 -0.96532 -0.91802 -0.84837 -0.79579 -0.74337 -0.72055 -0.68749 -0.63735 -0.62162 -0.58468 -0.57233 -0.52342 -0.51787 -0.51077 -0.49864 -0.49213 -0.48978 -0.48376 -0.46337 -0.45884 -0.44277 -0.43794 -0.42489 -0.42024 -0.41250 -0.40436 -0.38102 -0.37570 -0.33838 -0.32953 -0.29837 -0.29317 -0.28979 -0.28833 -0.28351 -0.27758 -0.27184 -0.26169 -0.25802 -0.24888 -0.17630 -0.14577 -0.09446 -0.06679 -0.03185 0.01277 0.02634 0.03723 0.05950 0.07353 0.07822 0.09362 0.11377 0.11670 0.12909 0.13968 0.14842 0.15447 0.15615 0.16475 0.17411 0.18747 0.19474 0.20051 0.20470 0.21873 0.22347 0.22939 0.24096 0.26267 0.26535 0.27606 0.28472 0.28771 0.29388 0.30973 0.31722 0.32112 0.34099 0.34590 0.34650 0.35548 0.36256 0.37942 0.38823 0.40208 0.42523 0.43158 0.44127 0.48126 0.48533 0.48688 0.51408 0.51811 0.52524 0.53283 0.54306 0.55691 0.56296 0.57262 0.59674 0.61360 0.63136 0.64740 0.66409 0.66593 0.67903 0.68824 0.69790 0.70893 0.72944 0.73654 0.75747 0.77181 0.79096 0.79470 0.82513 0.84371 0.86138 0.88057 0.91625 0.92180 0.93274 0.99105 1.00260 1.02486 1.02667 1.05278 1.06952 1.09555 1.15010 1.16695 1.19816 1.22146 1.30274 1.31896 1.38033 1.39948 1.44631 1.53414 1.55810 1.64625 1.68112 1.72153 1.76351 22.20461 22.34668 22.48436 22.51600 22.53284 22.61224 22.66243 22.72289 31.30037 31.33761 31.46705 41.42387 41.42841 41.47662 41.50310 41.52363 41.54903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83503 -18.82996 -18.82922 -18.82222 -18.82196 -18.78741 -14.24188 -14.23226 -14.08108 -10.08568 -10.02834 -10.01364 -10.00810 -9.97143 -9.96830 -9.96204 -9.96158 -1.13832 -1.13234 -1.04720 -0.98275 -0.97759 -0.96532 -0.91802 -0.84837 -0.79579 -0.74337 -0.72055 -0.68749 -0.63735 -0.62162 -0.58468 -0.57233 -0.52342 -0.51787 -0.51077 -0.49864 -0.49213 -0.48978 -0.48376 -0.46337 -0.45884 -0.44277 -0.43794 -0.42489 -0.42024 -0.41250 -0.40436 -0.38102 -0.37570 -0.33838 -0.32953 -0.29837 -0.29317 -0.28979 -0.28833 -0.28351 -0.27758 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0.75568 0.58543 0.89876 0.98014 0.73815 0.02815 0.13429 0.21246 1.17434 0.81406 0.75190 0.57600 0.97351 0.89465 0.75975 0.15722 0.07396 0.21427 1.17450 0.81433 0.80197 0.14298 0.81902 0.86804 0.78567 0.06579 0.10031 0.15618 1.17437 0.81432 0.75312 0.67583 0.87435 0.76890 0.98473 0.15461 0.09096 0.19954 0.49199 0.14397 0.50413 0.19717 0.50422 0.19659 0.45944 0.15155 0.50954 0.24221 0.50954 0.24221 0.51210 0.24448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N C C C C C C C C H H H H H H H -0.283315 -0.182282 -0.240511 -0.189369 -0.178384 -0.251951 -0.457657 0.037814 0.021681 0.409900 0.173645 -0.467894 0.448074 -0.321450 -0.389660 0.271215 -0.490735 0.364041 0.298698 0.299188 0.389019 0.248251 0.248256 0.243426 0.00000 1.11412836e+00 7.71027418e-02 -2.01757231e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8318 0.1960 -0.0001 2.8386 -94.2923 -115.1270 -94.7660 -24.2820 0.0025 -0.0014 7.1028 -13.7319 6.6291 -24.2820 0.0025 -0.0014 116.2513 -23.4826 0.0225 12.5087 -13.4532 0.0161 -2.7395 -0.4985 0.0106 -0.0066 -3410.5657 -2631.4570 -93.3298 -372.6220 0.0955 -127.5290 0.0022 0.0133 0.0152 -918.7167 -590.1270 -379.4603 -0.0066 0.0164 26.4788 0 -923.4169352 6.959E-9 7.306E-5 5.280781,-10.2093602,4.9285792,-18.0530387,0.0018725,-0.0010413 C01 [X(C8H7N3O6)] 1.1141284 0.0771027 -0.0000202 @ -0.000033264 0.000023554 -0.000022990 -0.000002724 -0.000080610 -0.000011988 0.000277007 -0.000163191 -0.000010618 0.000014527 0.000067171 -0.000004918 0.000046064 0.000060617 -0.000004955 -0.000044039 -0.000008865 -0.000033347 -0.000082797 0.000085200 -0.000020505 -0.000374762 0.000118599 0.000033278 -0.000056914 -0.000118398 0.000013926 0.000021243 -0.000008631 -0.000007227 0.000065422 0.000097689 -0.000009001 -0.000027856 -0.000031855 0.000000285 0.000029529 0.000047336 -0.000003423 0.000012749 -0.000034887 -0.000000024 -0.000034965 0.000018977 -0.000000348 0.000142561 0.000050136 0.000087220 0.000048256 0.000031842 -0.000004543 0.000020314 0.000024756 0.000000184 0.000006201 0.000002593 0.000000179 -0.000004329 0.000003282 0.000000167 -0.000037822 -0.000085849 -0.000001813 0.000005206 -0.000028183 -0.000022435 0.000002585 -0.000026776 0.000023555 0.000007808 -0.000044508 -0.000000660 234.1020999999999 AuxInfo=1/0/N:17,15,14,12,13,10,11,16,7,9,8,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24OO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s2s3;s4s5;s7;s8s10;s10;s9s12;s11;s13s14;s1s6s7;s1;s12;s14;s15;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000298759 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H7N3O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1020999999999 0 1 AuxInfo=1/0/N:17,15,14,12,13,10,11,16,7,9,8,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24OO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s2s3;s4s5;s7;s8s10;s10;s9s12;s11;s13s14;s1s6s7;s1;s12;s14;s15;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13373.inp" -scrdir="/scratch/" chk=000298759-Freq.chk nprocshared=4 mem=3GB #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 000298759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000067 0.003911 0.000998 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.594293e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.7843276499 184 436 184 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1020999999999 AuxInfo=1/0/N:17,15,14,12,13,10,11,16,7,9,8,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24OO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s2s3;s4s5;s7;s8s10;s10;s9s12;s11;s13s14;s1s6s7;s1;s12;s14;s15;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.096741 0.000000 4.001972 2.271337 0.000000 7.934636 6.877675 7.366574 0.000000 6.470040 7.296971 7.062828 2.280722 0.000000 2.347699 6.536113 4.987933 6.106152 4.321543 0.000000 2.248364 4.235781 2.619455 6.073198 5.072631 2.383201 0.000000 4.840508 1.286027 1.308261 6.422000 6.468962 5.274649 2.952765 0.000000 6.702426 6.411055 6.532472 1.289606 1.286486 4.819740 4.948330 5.745166 0.000000 3.606609 3.704164 2.885984 4.821188 4.190106 3.011279 1.394385 2.557594 3.799639 0.000000 4.683752 2.378160 2.399704 4.998216 5.008542 4.442055 2.467711 1.474927 4.272847 1.441405 0.000000 4.337597 4.827133 4.306756 3.634333 2.762932 2.886328 2.464962 3.828473 2.483386 1.427246 2.449732 0.000000 5.720552 4.952466 5.058508 2.382113 2.389551 4.225803 3.727100 4.248649 1.496810 2.440266 2.776037 1.398675 0.000000 6.012858 2.719702 3.647748 4.157993 4.793301 5.417401 3.766090 2.453327 3.770466 2.493647 1.417594 2.835644 2.404711 0.000000 6.469884 4.117265 4.840268 2.761235 3.655408 5.353215 4.278294 3.756190 2.500329 2.884064 2.447463 2.479956 1.415044 1.397942 0.000000 1.393058 5.629948 3.865538 6.554934 5.089468 1.253499 1.399261 4.344812 5.314140 2.501232 3.796323 2.991168 4.387286 4.992512 5.253617 0.000000 1.481755 7.578391 5.469066 8.816517 7.076971 2.757847 3.620933 6.319946 7.540039 4.897329 6.087552 5.368361 6.765729 7.366721 7.680131 2.426705 0.000000 4.080087 5.817741 5.005617 3.966326 2.425118 2.150105 2.716484 4.733877 2.687265 2.187713 3.449132 1.092537 2.169842 3.927932 3.462650 2.688607 4.852777 0.000000 6.838281 2.314171 3.905909 4.844135 5.778243 6.447638 4.623275 2.600906 4.671697 3.464907 2.157140 3.927523 3.413207 1.092531 2.176378 5.927099 8.244004 5.019978 0.000000 7.553795 4.775392 5.804338 2.419496 3.977383 6.341497 5.369294 4.638559 2.699753 3.974941 3.450545 3.455751 2.178700 2.185678 1.091432 6.318326 8.742200 4.344310 2.549829 0.000000 2.333676 3.764530 1.782546 6.879550 6.053656 3.266130 1.036387 2.508006 5.825033 2.059667 2.591738 3.363346 4.499697 4.004123 4.799396 2.094477 3.814666 3.737134 4.673898 5.878515 0.000000 2.130201 8.020621 5.993861 8.744071 6.906734 2.743220 3.983128 6.756001 7.465227 5.145957 6.401236 5.445085 6.813118 7.611801 7.811256 2.718964 1.102507 4.823190 8.530137 8.844753 4.309250 0.000000 2.130209 8.020200 5.993610 8.743399 6.906147 2.742899 3.982881 6.755644 7.464608 5.145523 6.400772 5.444570 6.812524 7.611248 7.810643 2.718908 1.102506 4.822720 8.529584 8.844104 4.309075 1.800246 0.000000 2.053549 7.935981 5.719173 9.815482 8.141535 3.820981 4.300662 6.728950 8.550106 5.657600 6.716434 6.294219 7.691280 8.061737 8.509428 3.304206 1.098216 5.868255 8.863424 9.588614 4.249710 1.816105 1.816104 0.000000 C8H7N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1020999999999 AuxInfo=1/0/N:17,15,14,12,13,10,11,16,7,9,8,6,4,5,2,3,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:24OO1O1O1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s2s3;s4s5;s7;s8s10;s10;s9s12;s11;s13s14;s1s6s7;s1;s12;s14;s15;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5193859 0.3471283 0.2083478 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= 6786 NPrTT= 35889 LenC2= 5956 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.21D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -922.832585353875 -922.904017204239 -0.071431850364 -920.102483731654 2.801533472585 -921.035391991259 -0.932908259605 -920.295493919356 0.739898071902 -923.294586625458 -2.999092706101 -922.797978114007 0.496608511451 -923.342938767960 -0.544960653953 -923.222231980557 0.120706787402 -923.414199129762 -0.191967149205 -923.416562521236 -0.002363391474 -923.416939857387 -0.000377336151 -923.416965899424 -0.000026042037 -923.416972286476 -0.000006387052 -923.416924947434 0.000047339042 -923.416921926485 0.000003020948 -923.416925466746 -0.000003540260 -923.416925448903 0.000000017843 -923.416925514299 -0.000000065396 -923.416925545675 -0.000000031377 -923.416925547825 -0.000000002149 -923.416925547940 -0.000000000116 -923.416925548067 -0.000000000126 -923.416925548068 -0.000000000002 -923.416925548 24 9.195864784243e+02 -4.516414330044e+03 1.496626598422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021791. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.01D-14 1.33D-09 XBig12= 8.13D+02 1.90D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.01D-14 1.33D-09 XBig12= 9.22D+02 6.34D+00. 72 vectors produced by pass 2 Test12= 1.01D-14 1.33D-09 XBig12= 1.97D+00 1.50D-01. 72 vectors produced by pass 3 Test12= 1.01D-14 1.33D-09 XBig12= 1.84D-03 5.56D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.33D-09 XBig12= 4.73D-07 6.33D-05. 20 vectors produced by pass 5 Test12= 1.01D-14 1.33D-09 XBig12= 7.69D-11 1.09D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.33D-09 XBig12= 1.79D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 376 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.319 -8.328 186.292 -0.005 0.002 54.649 461.890 -59.851 470.620 -0.027 0.014 80.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1147.200S 2018-04-18T19:33:41.000+02:00 -18.83503 -18.82997 -18.82921 -18.82222 -18.82196 -18.78741 -14.24187 -14.23226 -14.08107 -10.08568 -10.02833 -10.01364 -10.00809 -9.97143 -9.96829 -9.96203 -9.96157 -1.13832 -1.13234 -1.04720 -0.98275 -0.97759 -0.96532 -0.91801 -0.84837 -0.79579 -0.74337 -0.72055 -0.68749 -0.63735 -0.62162 -0.58468 -0.57233 -0.52342 -0.51787 -0.51077 -0.49864 -0.49213 -0.48978 -0.48376 -0.46337 -0.45884 -0.44277 -0.43794 -0.42489 -0.42024 -0.41250 -0.40436 -0.38101 -0.37570 -0.33839 -0.32953 -0.29837 -0.29317 -0.28980 -0.28833 -0.28352 -0.27758 -0.27185 -0.26169 -0.25802 -0.24888 -0.17630 -0.14577 -0.09446 -0.06679 -0.03185 0.01278 0.02635 0.03724 0.05950 0.07354 0.07822 0.09363 0.11378 0.11670 0.12910 0.13967 0.14842 0.15447 0.15614 0.16475 0.17412 0.18747 0.19474 0.20052 0.20470 0.21874 0.22354 0.22941 0.24096 0.26267 0.26536 0.27608 0.28474 0.28772 0.29387 0.30974 0.31721 0.32112 0.34106 0.34593 0.34658 0.35549 0.36255 0.37942 0.38824 0.40209 0.42522 0.43158 0.44127 0.48125 0.48535 0.48687 0.51407 0.51810 0.52523 0.53284 0.54305 0.55691 0.56295 0.57261 0.59675 0.61356 0.63136 0.64740 0.66409 0.66593 0.67903 0.68824 0.69791 0.70893 0.72944 0.73657 0.75747 0.77182 0.79096 0.79471 0.82514 0.84372 0.86139 0.88057 0.91625 0.92181 0.93271 0.99107 1.00260 1.02487 1.02667 1.05279 1.06953 1.09557 1.15011 1.16697 1.19819 1.22146 1.30276 1.31897 1.38032 1.39949 1.44632 1.53416 1.55810 1.64624 1.68112 1.72154 1.76351 22.20461 22.34668 22.48437 22.51601 22.53284 22.61225 22.66244 22.72290 31.30037 31.33761 31.46706 41.42386 41.42841 41.47662 41.50310 41.52363 41.54903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N C C C C C C C C H H H H H H H -0.283329 -0.182275 -0.240514 -0.189373 -0.178389 -0.251923 -0.457635 0.037787 0.021664 0.409873 0.173776 -0.467953 0.448146 -0.321416 -0.389739 0.271140 -0.490700 0.364066 0.298669 0.299189 0.389024 0.248239 0.248244 0.243429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O N N N C C C C C C C C -0.283329 -0.182275 -0.240514 -0.189373 -0.178389 -0.251923 -0.068611 0.037787 0.021664 0.409873 0.173776 -0.103888 0.448146 -0.022747 -0.090550 0.271140 0.249212 0.00000 1.10729504e+00 1.45400322e-01 -2.06696005e-05 2.04318556e+02 -8.32835220e+00 1.86292152e+02 -4.70416370e-03 1.54978491e-03 5.46493990e+01 -4.2916 -4.0588 -0.0011 -0.0007 -0.0001 4.6388 41.2325 46.7653 59.5348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2299 46.7503 59.5340 72.5007 79.5172 88.8791 105.3996 161.7444 170.5044 226.5431 232.3628 278.6893 293.8370 300.3714 339.0766 345.5949 437.6632 493.0110 502.3187 548.7723 556.3340 604.4626 652.3526 675.0478 687.8433 697.6712 707.1840 731.7921 757.5293 786.0204 854.9875 894.8799 899.3772 928.8562 965.8217 999.6483 1022.8094 1054.8519 1090.8366 1120.7442 1131.6652 1150.5217 1159.2802 1197.7497 1216.7738 1231.5270 1282.0325 1334.3621 1382.5398 1386.0747 1428.1441 1443.1331 1453.7571 1464.5710 1474.7074 1524.8710 1585.7313 1625.6624 1657.0282 3009.8593 3113.9971 3157.6696 3178.8902 3184.1951 3204.0867 3294.9430 10.2980 6.4317 3.9686 1.3931 7.4879 6.0157 5.0489 4.2511 9.7509 6.8018 6.0907 7.7342 6.1530 13.5578 9.5979 7.0199 3.7951 10.4414 8.7059 5.8919 6.1920 6.6793 6.6996 9.4919 5.9010 8.2081 5.6481 5.8564 11.7787 9.1987 1.4492 1.1363 7.6070 5.9533 1.3689 1.3210 5.8252 4.9894 2.0206 1.2551 2.5075 1.5457 1.7196 7.3287 10.0592 2.0049 1.7356 7.2200 5.0550 13.3876 1.1927 3.1345 1.0486 1.0663 4.2851 2.7659 5.0647 7.4664 7.2580 1.0297 1.1052 1.1049 1.0927 1.0893 1.0970 1.0788 0.0103 0.0083 0.0083 0.0043 0.0279 0.0280 0.0330 0.0655 0.1670 0.2057 0.1938 0.3539 0.3130 0.7207 0.6502 0.4940 0.4283 1.4953 1.2943 1.0454 1.1291 1.4379 1.6798 2.5484 1.6449 2.3539 1.6642 1.8478 3.9824 3.3484 0.6242 0.5361 3.6253 3.0262 0.7523 0.7777 3.5905 3.2710 1.4166 0.9288 1.8920 1.2055 1.3616 6.1946 8.7747 1.7916 1.6807 7.5742 5.6928 15.1540 1.4332 3.8462 1.3057 1.3475 5.4906 3.7892 7.5035 11.6257 11.7415 5.4961 6.3143 6.4909 6.5060 6.5074 6.6355 6.9003 0.0506 0.9987 0.3556 0.9134 7.9124 0.4881 0.0060 7.7209 4.4213 1.6713 9.6833 20.4804 0.8113 0.4817 4.9208 3.8235 1.8461 0.4633 7.7350 5.4249 0.0079 0.0788 10.0064 3.0576 2.3626 0.0263 28.3526 1.0961 60.2052 9.3240 32.0987 118.1050 3.4027 11.4074 34.8521 0.4218 47.1667 69.8824 49.8048 0.2134 160.2789 176.8808 85.7349 579.6525 11.5345 110.6160 22.7607 376.3452 129.3445 77.3573 34.8309 4.9758 16.1051 17.2785 111.6858 439.0292 194.5688 138.8592 153.1777 35.3433 22.5747 12.1502 35.7324 4.2643 4.2711 128.8562 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.21 0.00 0.00 0.44 0.00 0.00 -0.53 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 -0.17 -0.02 -0.16 0.32 0.02 0.16 0.32 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 0.32 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 0.12 0.00 0.00 0.32 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 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