Gaussian 09 GINC-KIMIK2132 CBGUSER 000077612 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.07519999999994 0 1 AuxInfo=1/0/N:10,7,8,9,12,11,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3C3C3CC3C3HHHHHH/rB:;;;;;;s5s7;s1s6s7;s7;s2s5s6;s3s4s8;s5;s10;s10;s10;s6;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30426.inp" -scrdir="/scratch/" chk=000077612.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 10 10 10 9 11 12 18 12 8 11 13 9 11 17 8 9 10 12 14 15 16 1.2293 1.2315 1.3477 0.9811 1.215 1.3736 1.383 1.0162 1.386 1.3912 1.016 1.345 1.5028 1.5018 1.4698 1.0957 1.0925 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 8 8 11 9 9 11 8 8 9 5 5 7 1 1 6 7 7 7 14 14 15 2 2 5 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 18 11 13 13 11 17 17 9 10 10 7 12 12 6 7 7 14 15 16 15 16 16 5 6 6 4 8 8 112.1121 123.8484 117.9755 118.176 126.0939 116.9853 116.9207 117.5371 127.7817 114.6809 122.4592 115.0759 122.4648 122.8776 121.4531 115.6693 110.9132 113.0383 110.2272 105.4873 108.3035 108.6626 122.8976 122.7109 114.3915 126.2742 109.407 124.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 13 13 8 8 13 13 11 11 17 17 9 9 17 17 9 9 10 10 8 8 10 10 8 8 8 9 9 9 5 5 7 7 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 4 8 7 12 7 12 2 6 2 6 1 7 1 7 2 5 2 5 5 12 5 12 1 6 1 6 14 15 16 14 15 16 3 4 3 4 0.0266 -179.9913 -0.0117 179.8518 -179.9382 -0.0747 179.9898 -0.0595 -0.0837 179.8669 -179.7489 0.2424 0.1067 -179.902 179.8796 -0.0711 0.0239 -179.9268 0.1917 -179.6618 -179.5927 0.5538 179.6989 -0.2925 -0.4886 179.5199 139.3433 21.1052 -100.7164 -40.4463 -158.6844 79.494 30.1509 -149.8665 -149.9855 29.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3365 LenP2D= 12112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.32D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00688 0.01261 0.01426 0.01604 0.01789 0.01848 0.02022 0.02278 0.02371 0.04246 0.04351 0.05993 0.06253 0.07068 0.14913 0.15697 0.15893 0.16076 0.16119 0.16286 0.22325 0.23364 0.23707 0.24727 0.24896 0.25009 0.25043 0.30544 0.31163 0.32565 0.34087 0.34115 0.34461 0.36738 0.44007 0.44704 0.44811 0.45021 0.45442 0.47758 0.50471 0.51186 0.56440 0.61343 0.88147 0.90114 0.96681 RFO step: Lambda=-1.33960851D-08. 1 2 0.00039988 0.00000017 0.00000017 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.38903 2.37606 2.66203 1.87692 2.36071 2.64962 2.64775 1.93483 2.68037 2.66017 1.93716 2.62174 2.81209 2.84750 2.81657 2.08105 2.08696 2.08691 1.92048 2.17134 2.06647 2.04537 2.23078 2.03204 2.02036 2.05271 2.19080 2.03967 2.12971 2.01449 2.13899 2.09795 2.17061 2.01462 1.89836 1.94862 1.94869 1.90898 1.90930 1.84913 2.15689 2.15909 1.96720 2.13664 1.92468 2.22187 0.00017 3.14158 0.00004 -3.14139 -3.14144 0.00031 3.14156 -0.00006 -0.00015 3.14142 3.14148 -0.00017 0.00004 3.14157 -3.14148 0.00013 -0.00003 3.14158 -0.00007 3.14135 3.14157 -0.00019 -3.14153 0.00013 0.00002 -3.14151 -3.13936 1.03568 -1.03076 0.00228 -2.10587 2.11088 -0.00139 3.14001 3.14036 -0.00142 0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00007 0.00003 0.00005 -0.00008 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00005 -0.00002 0.00007 -0.00006 0.00000 -0.00001 0.00001 0.00005 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00007 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00007 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00010 0.00010 0.00018 -0.00007 -0.00003 -0.00014 -0.00010 0.00089 0.00094 0.00098 0.00097 0.00102 0.00106 0.00024 0.00025 0.00017 0.00018 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00004 0.00007 -0.00007 -0.00001 0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00016 0.00014 -0.00004 -0.00001 -0.00017 -0.00015 0.00014 0.00019 0.00002 0.00007 -0.00008 -0.00011 0.00004 0.00001 0.00007 0.00009 0.00001 0.00003 -0.00011 -0.00016 -0.00005 -0.00011 -0.00010 0.00001 -0.00006 -0.00015 -0.00004 -0.00012 -0.00011 -0.00008 -0.00013 -0.00010 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00007 0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00010 0.00011 0.00003 0.00006 -0.00009 -0.00004 0.00004 0.00000 -0.00004 -0.00004 0.00012 -0.00009 0.00006 -0.00002 0.00002 -0.00004 0.00002 0.00003 0.00004 -0.00007 -0.00004 0.00000 0.00002 -0.00007 0.00018 0.00008 -0.00004 -0.00001 -0.00019 -0.00017 0.00021 0.00022 0.00006 0.00007 -0.00009 -0.00012 0.00006 0.00003 0.00009 0.00019 0.00011 0.00021 -0.00018 -0.00019 -0.00020 -0.00021 0.00079 0.00096 0.00092 0.00081 0.00097 0.00094 0.00013 0.00017 0.00003 0.00008 2.38906 2.37608 2.66202 1.87693 2.36074 2.64964 2.64772 1.93483 2.68034 2.66019 1.93716 2.62172 2.81210 2.84752 2.81650 2.08107 2.08697 2.08688 1.92048 2.17131 2.06646 2.04542 2.23078 2.03208 2.02033 2.05271 2.19071 2.03977 2.12973 2.01455 2.13890 2.09792 2.17065 2.01462 1.89833 1.94858 1.94881 1.90889 1.90936 1.84911 2.15692 2.15904 1.96723 2.13667 1.92472 2.22180 0.00013 3.14158 0.00006 -3.14147 -3.14126 0.00040 3.14152 -0.00007 -0.00034 3.14125 -3.14150 0.00005 0.00009 -3.14155 -3.14158 0.00002 0.00002 -3.14157 0.00002 3.14153 -3.14151 0.00001 3.14148 -0.00006 -0.00018 3.14147 -3.13857 1.03663 -1.02984 0.00309 -2.10489 2.11182 -0.00126 3.14018 3.14040 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.001769 0.000400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.517707e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 10 10 10 9 11 12 18 12 8 11 13 9 11 17 8 9 10 12 14 15 16 1.2642 1.2574 1.4087 0.9932 1.2492 1.4021 1.4011 1.0239 1.4184 1.4077 1.0251 1.3874 1.4881 1.5068 1.4905 1.1012 1.1044 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 12 8 8 11 9 9 11 8 8 9 5 5 7 1 1 6 7 7 7 14 14 15 2 2 5 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 18 11 13 13 11 17 17 9 10 10 7 12 12 6 7 7 14 15 16 15 16 16 5 6 6 4 8 8 110.0353 124.4088 118.3999 117.1912 127.8142 116.4275 115.7583 117.6119 125.5238 116.8643 122.0232 115.422 122.5548 120.2038 124.3668 115.4294 108.7682 111.6475 111.6519 109.3766 109.395 105.9473 123.5808 123.7067 112.7125 122.4202 110.2758 127.304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 18 18 11 11 13 13 8 8 13 13 11 11 17 17 9 9 17 17 9 9 10 10 8 8 10 10 8 8 8 9 9 9 5 5 7 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 12 12 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 4 8 7 12 7 12 2 6 2 6 1 7 1 7 2 5 2 5 5 12 5 12 1 6 1 6 14 15 16 14 15 16 3 4 3 0.0097 179.9993 0.0021 -179.9887 -179.9913 0.0179 179.998 -0.0032 -0.0085 179.9903 -180.0063 -0.0099 0.002 -180.0015 -179.9936 0.0076 -0.002 -180.0008 -0.0043 179.9859 -180.0013 -0.0111 180.0038 0.0075 0.0011 180.0048 -179.8721 59.3399 -59.0584 0.1308 -120.6572 120.9446 -0.0797 179.9093 179.9295 -DE/DX = 0.0|-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 0 164.07519999999994 AuxInfo=1/0/N:10,7,8,9,12,11,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3C3C3CC3C3HHHHHH/rB:;;;;;;s5s7;s1s6s7;s7;s2s5s6;s3s4s8;s5;s10;s10;s10;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.601197 0.000000 5.803897 4.658058 0.000000 5.248676 5.775655 2.287020 0.000000 4.011652 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13247 0.85921 0.97331 0.84144 1.26951 1.11250 1.01752 0.37572 0.26318 0.36501 1.13246 0.85924 0.97225 0.83739 1.23146 1.11167 1.06092 0.36899 0.27061 0.38069 1.13226 0.85947 0.94849 0.87200 1.11054 1.13829 1.23974 0.31690 0.33459 0.46792 1.13249 0.85917 0.97643 0.84831 1.21800 1.14232 1.03669 0.31456 0.31878 0.34053 1.15904 0.83115 0.82599 0.71867 0.98560 1.00704 1.17210 0.09631 0.14978 0.44873 1.15914 0.83107 0.83542 0.69942 1.01091 0.98154 1.15473 0.22625 0.01569 0.45971 1.17432 0.81395 0.75215 0.43559 0.89061 0.92851 0.78699 -0.02902 -0.09432 0.20268 1.17425 0.81394 0.76247 0.31805 0.89248 0.90391 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AuxInfo=1/0/N:10,7,8,9,12,11,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3C3C3CC3C3HHHHHH/rB:;;;;;;s5s7;s1s6s7;s7;s2s5s6;s3s4s8;s5;s10;s10;s10;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.676940 0.000000 6.020542 4.674238 0.000000 5.376305 5.978818 2.330643 0.000000 4.085513 2.343708 2.581122 3.636917 0.000000 2.326862 2.350970 4.816428 5.135466 2.338349 0.000000 2.436514 4.186963 3.691961 2.999257 2.440025 2.457419 0.000000 3.641243 3.633840 2.379300 2.457417 1.402121 2.740649 1.387366 0.000000 1.264223 3.680341 4.825634 4.476916 2.823547 1.418390 1.488093 2.460273 0.000000 2.898276 5.692300 4.449565 2.896313 3.856326 3.822192 1.506830 2.573846 2.551756 0.000000 3.656801 1.257359 3.967845 4.905762 1.401127 1.407703 2.929629 2.479801 2.538068 4.434999 0.000000 4.950998 4.786000 1.408686 1.249233 2.445744 4.225783 2.524220 1.490465 3.862544 3.065071 3.780280 0.000000 5.109372 2.568103 2.121375 3.816639 1.023869 3.271250 3.347074 2.092808 3.847304 4.663797 2.079075 2.567865 0.000000 2.376254 6.098587 5.496080 3.990205 4.570656 3.959385 2.133322 3.439641 2.549542 1.101245 4.867435 4.134034 5.474187 0.000000 3.667313 6.203551 4.436454 2.660482 4.245392 4.484688 2.172080 2.923492 3.300967 1.104371 4.966512 3.068455 4.943097 1.799827 0.000000 3.670260 6.203759 4.432563 2.657135 4.244376 4.485959 2.172113 2.921873 3.302769 1.104343 4.966700 3.065101 4.941427 1.800009 1.763347 0.000000 2.516694 2.553900 5.798455 6.151161 3.262125 1.025101 3.381481 3.765750 2.087320 4.631247 2.070430 5.250362 4.114820 4.578822 5.318909 5.320727 0.000000 6.866941 5.635646 0.993224 2.421752 3.574112 5.789674 4.473218 3.250685 5.710685 5.004858 4.960522 1.982317 3.068980 6.091765 4.864517 4.860214 6.780168 0.000000 1.2319997 0.8506875 0.5047937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3356 LenP2D= 12035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.39D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.546845238169 -641.604621034091 -0.057775795922 -641.756844045369 -0.152223011278 -640.543390836692 1.213453208677 -641.785503357492 -1.242112520801 -641.863280481253 -0.077777123760 -641.879393917339 -0.016113436086 -641.916451374980 -0.037057457640 -641.917944248486 -0.001492873506 -641.918079201895 -0.000134953410 -641.918090101216 -0.000010899321 -641.918092162208 -0.000002060992 -641.918140481199 -0.000048318991 -641.918139054695 0.000001426505 -641.918140742951 -0.000001688257 -641.918140741551 0.000000001400 -641.918140758540 -0.000000016989 -641.918140759023 -0.000000000482 -641.918140759073 -0.000000000050 -641.918140759082 -0.000000000009 -641.918140759089 -0.000000000007 -641.918140759 21 6.400699202098e+02 -2.915690419411e+03 9.279306745215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44672392e+00 6.34511319e-01 2.62279799e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.030778851 -0.039844519 0.001756954 -0.022170364 0.035815364 -0.001922880 0.008498640 0.035379079 0.014574138 0.043471437 -0.029837960 -0.017302903 -0.002106339 0.009329894 -0.001265388 -0.002312414 0.002056995 -0.000260010 -0.023420903 -0.029931022 0.002005775 0.012540193 0.006314030 -0.001455231 0.041262719 0.012923258 -0.000123538 0.004525354 0.002690716 0.007899549 0.005488431 -0.008579766 0.000708964 -0.035481172 -0.004698577 0.001890804 -0.001780534 0.006628388 0.002388773 -0.008857866 -0.002409880 -0.000821417 0.006871093 0.003315182 -0.003409597 0.000503300 -0.004483877 -0.004866880 -0.007476081 0.002131697 -0.000117727 0.011223357 0.003200999 0.000320615 0.043471437 0.016374720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -641.935082672880 -641.935127196053 -0.000044523173 -641.935194391209 -0.000067195156 -641.935191322602 0.000003068607 -641.935194743613 -0.000003421011 -641.935194781456 -0.000000037843 -641.935194823742 -0.000000042286 -641.935194828721 -0.000000004979 -641.935194829031 -0.000000000310 -641.935194829053 -0.000000000022 -641.935194829061 -0.000000000008 -641.935194829 11 6.391811220664e+02 -2.890220720743e+03 9.157501535458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.849594 -18.805405 -18.765957 -18.764235 -14.078610 -14.069985 -10.080379 -10.064700 -10.037320 -10.009725 -9.965382 -9.905713 -1.055033 -1.003555 -0.976674 -0.974432 -0.915244 -0.867190 -0.771179 -0.699947 -0.645699 -0.624452 -0.596066 -0.547244 -0.530611 -0.501878 -0.460257 -0.456809 -0.440625 -0.427488 -0.394405 -0.390306 -0.389469 -0.382182 -0.372722 -0.365136 -0.348942 -0.328923 -0.315097 -0.273357 -0.261318 -0.253707 -0.232504 -0.232163 -0.136689 -0.053321 -0.036153 0.001821 0.049228 0.052865 0.069170 0.096530 0.100340 0.115468 0.120051 0.138144 0.160631 0.166146 0.174850 0.185914 0.191391 0.204898 0.216740 0.251309 0.253765 0.264926 0.268862 0.273077 0.300720 0.304886 0.322679 0.334157 0.346434 0.347555 0.371558 0.388379 0.408685 0.420562 0.431639 0.454986 0.467722 0.497777 0.503209 0.518092 0.542627 0.557667 0.579440 0.593742 0.637423 0.641616 0.690818 0.701173 0.738410 0.754187 0.755113 0.770455 0.775384 0.786094 0.807835 0.828281 0.854125 0.862159 0.878273 0.880642 0.921268 0.971490 0.994290 1.056442 1.073226 1.084004 1.097825 1.161858 1.217619 1.289649 1.326243 1.420417 1.605347 1.621570 1.676037 1.684340 22.238460 22.380525 22.464891 22.526379 22.617907 22.685551 31.422918 31.461566 41.431885 41.499786 41.516164 41.536037 29.116115 29.116764 29.117322 29.117644 22.043567 22.043626 15.956622 15.958751 15.957024 15.954902 15.954764 15.955484 2.497401 2.262990 2.808438 2.602142 2.229959 2.195939 1.780702 1.686289 1.574348 1.822016 1.955937 1.600398 1.592184 1.731723 2.023779 1.260386 2.217344 1.550402 2.425678 1.189101 1.807937 2.256503 2.037846 1.484948 1.394875 1.580201 2.395774 2.463158 2.168499 2.401564 2.451649 1.847867 2.025857 2.252426 2.323552 1.638930 2.262816 1.468673 1.703483 1.521187 2.380452 2.379483 2.234843 1.390700 1.396658 1.727198 1.063992 2.176685 1.394922 1.183798 1.939631 1.139088 1.488046 2.380921 1.434963 1.475974 1.634274 2.116585 2.510648 2.239383 1.283213 2.371728 1.425595 1.645836 2.400332 2.880515 1.682395 3.214931 2.643837 2.971990 2.008878 3.157020 2.122320 2.259154 2.680853 2.371171 2.439661 2.545298 2.636855 2.766775 2.491814 2.547867 2.943777 2.641804 2.614359 2.897262 2.919032 2.790247 2.797392 2.793458 2.651536 2.758436 2.961882 2.872255 2.893414 2.996038 2.544522 2.898389 2.828612 2.821732 2.894181 2.762263 3.517096 3.812173 4.909006 5.118189 5.145288 5.214720 57.411380 57.399081 57.401802 57.390360 57.395446 57.394356 80.075136 80.075118 105.851908 105.842147 105.846226 105.843455 6.391811220664D+02 PT1425.100S 2017-06-17T23:54:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.209862 -0.225690 -0.420188 -0.187266 -0.394419 -0.373855 0.138543 0.173082 0.133366 -0.763841 0.117870 0.112296 0.374898 0.257313 0.244120 0.254416 0.367132 0.402086 0.00000 -14.06998 -10.08038 -10.06470 -10.03732 -10.00973 -9.96538 -9.90571 -1.05503 -1.00355 -0.97667 -0.97443 -0.91524 -0.86719 -0.77118 -0.69995 -0.64570 -0.62445 -0.59607 -0.54724 -0.53061 -0.50188 -0.46026 -0.45681 -0.44062 -0.42749 -0.39441 -0.39031 -0.38947 -0.38218 -0.37272 -0.36514 -0.34894 -0.32892 -0.31510 -0.27336 -0.26132 -0.25371 -0.23250 -0.23216 -0.13669 -0.05332 -0.03615 0.00182 0.04923 0.05286 0.06917 0.09653 0.10034 0.11547 0.12005 0.13814 0.16063 0.16615 0.17485 0.18591 0.19139 0.20490 0.21674 0.25131 0.25376 0.26493 0.26886 0.27308 0.30072 0.30489 0.32268 0.33416 0.34643 0.34756 0.37156 0.38838 0.40868 0.42056 0.43164 0.45499 0.46772 0.49778 0.50321 0.51809 0.54263 0.55767 0.57944 0.59374 0.63742 0.64162 0.69082 0.70117 0.73841 0.75419 0.75511 0.77045 0.77538 0.78609 0.80784 0.82828 0.85413 0.86216 0.87827 0.88064 0.92127 0.97149 0.99429 1.05644 1.07323 1.08400 1.09782 1.16186 1.21762 1.28965 1.32624 1.42042 1.60535 1.62157 1.67604 1.68434 22.23846 22.38053 22.46489 22.52638 22.61791 22.68555 31.42292 31.46157 41.43188 41.49979 41.51616 41.53604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84959 -18.80540 -18.76596 -18.76423 -14.07861 -14.06998 -10.08038 -10.06470 -10.03732 -10.00973 -9.96538 -9.90571 -1.05503 -1.00355 -0.97667 -0.97443 -0.91524 -0.86719 -0.77118 -0.69995 -0.64570 -0.62445 -0.59607 -0.54724 -0.53061 -0.50188 -0.46026 -0.45681 -0.44062 -0.42749 -0.39441 -0.39031 -0.38947 -0.38218 -0.37272 -0.36514 -0.34894 -0.32892 -0.31510 -0.27336 -0.26132 -0.25371 -0.23250 -0.23216 -0.13669 -0.05332 -0.03615 0.00182 0.04923 0.05286 0.06917 0.09653 0.10034 0.11547 0.12005 0.13814 0.16063 0.16615 0.17485 0.18591 0.19139 0.20490 0.21674 0.25131 0.25376 0.26493 0.26886 0.27308 0.30072 0.30489 0.32268 0.33416 0.34643 0.34756 0.37156 0.38838 0.40868 0.42056 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13254 0.85915 0.97662 0.85944 1.24032 1.11184 1.01677 0.37621 0.28849 0.37172 1.13253 0.85918 0.97608 0.85031 1.22202 1.09380 1.06248 0.37397 0.27677 0.38827 1.13232 0.85944 0.94775 0.89485 1.09127 1.09123 1.27192 0.32655 0.32554 0.52369 1.13256 0.85911 0.97971 0.86200 1.18142 1.17548 1.01104 0.30886 0.32747 0.36838 1.15910 0.83114 0.82492 0.73941 0.97750 0.99868 1.16049 0.09990 0.16200 0.45295 1.15920 0.83107 0.83398 0.71979 1.00467 0.96650 1.14586 0.23446 0.02922 0.46477 1.17438 0.81396 0.75582 0.44403 0.89117 0.92075 0.76697 -0.04618 -0.12778 0.21055 1.17434 0.81401 0.75907 0.38805 0.87274 0.88460 0.82929 -0.03126 -0.07020 0.21076 1.17453 0.81405 0.79175 0.22883 0.91262 0.82955 0.75111 0.12893 0.06661 0.17356 1.17415 0.81433 0.72273 0.73665 0.94212 0.87039 0.93340 0.18232 0.16437 0.21966 1.17444 0.81440 0.79129 0.13173 0.85272 0.86645 0.79078 0.19176 0.09509 0.15489 1.17460 0.81389 0.80383 0.22923 0.91840 0.78910 0.74277 0.14620 0.06631 0.17381 0.47543 0.13516 0.50398 0.22675 0.50350 0.25070 0.50351 0.25074 0.48095 0.15051 0.46644 0.12920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.233096 -0.235407 -0.464579 -0.206029 -0.406102 -0.389518 0.196328 0.168598 0.128473 -0.760128 0.136446 0.141870 0.389418 0.269272 0.245801 0.245742 0.368547 0.404366 0.00000 1.43781233e+00 5.14888355e-01 -9.96730244e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6546 1.3087 -0.0253 3.8819 -69.1738 -79.0715 -67.9378 8.4265 -0.0033 0.2565 2.8872 -7.0105 4.1232 8.4265 -0.0033 0.2565 13.8803 0.9406 -8.7599 54.6344 33.8340 -3.6027 0.4170 1.3764 -3.3462 -0.6028 -1282.5292 -1114.5709 -70.0049 146.8634 -2.1687 38.7386 10.0789 0.2203 8.8128 -469.5208 -242.3533 -184.4869 5.4985 1.5951 -2.2889 0 -641.9351948 8.976E-9 1.342E-5 2.1465789,-5.2121117,3.0655328,6.2649175,-0.0024328,0.1906695 C01 [X(C6H6N2O4)] 1.4378123 0.5148884 -0.0099673 @ -0.000019303 -0.000018562 -0.000002554 -0.000011631 0.000003905 0.000002604 -0.000001307 0.000002686 0.000000702 0.000008591 -0.000025856 -0.000002497 -0.000024952 0.000017366 0.000007545 -0.000006849 -0.000023653 0.000006831 -0.000007717 0.000004479 0.000004704 0.000021474 -0.000014484 0.000005810 0.000013481 0.000036413 -0.000006348 0.000034984 0.000015562 -0.000007935 0.000027361 -0.000008940 -0.000006792 -0.000035479 0.000018108 -0.000002396 0.000001311 -0.000003749 -0.000005420 -0.000000898 -0.000002522 -0.000000199 -0.000001015 -0.000000199 0.000000280 0.000001195 -0.000004732 0.000004416 -0.000000131 0.000002300 0.000000293 0.000000884 0.000001879 0.000000955 164.07519999999994 AuxInfo=1/0/N:10,7,8,9,12,11,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3C3C3CC3C3HHHHHH/rB:;;;;;;s5s7;s1s6s7;s7;s2s5s6;s3s4s8;s5;s10;s10;s10;s6;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000077612 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:10,7,8,9,12,11,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3C3C3CC3C3HHHHHH/rB:;;;;;;s5s7;s1s6s7;s7;s2s5s6;s3s4s8;s5;s10;s10;s10;s6;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12561.inp" -scrdir="/scratch/" chk=000077612-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000023 0.005013 0.001359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.075153e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.3542636673 132 312 132 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:10,7,8,9,12,11,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3C3C3CC3C3HHHHHH/rB:;;;;;;s5s7;s1s6s7;s7;s2s5s6;s3s4s8;s5;s10;s10;s10;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.676941 0.000000 6.020543 4.674238 0.000000 5.376305 5.978819 2.330643 0.000000 4.085513 2.343708 2.581122 3.636917 0.000000 2.326862 2.350971 4.816427 5.135466 2.338348 0.000000 2.436515 4.186963 3.691961 2.999257 2.440024 2.457419 0.000000 3.641243 3.633840 2.379300 2.457418 1.402120 2.740649 1.387366 0.000000 1.264223 3.680341 4.825634 4.476917 2.823546 1.418389 1.488093 2.460273 0.000000 2.898276 5.692300 4.449564 2.896313 3.856326 3.822192 1.506830 2.573846 2.551757 0.000000 3.656801 1.257360 3.967846 4.905762 1.401127 1.407703 2.929628 2.479800 2.538067 4.434999 0.000000 4.950998 4.786000 1.408687 1.249233 2.445743 4.225782 2.524219 1.490464 3.862543 3.065070 3.780280 0.000000 5.109372 2.568103 2.121376 3.816640 1.023869 3.271249 3.347074 2.092808 3.847304 4.663798 2.079075 2.567865 0.000000 2.376254 6.098587 5.496080 3.990205 4.570655 3.959384 2.133322 3.439641 2.549543 1.101245 4.867434 4.134034 5.474188 0.000000 3.667313 6.203551 4.436453 2.660483 4.245392 4.484687 2.172081 2.923492 3.300968 1.104371 4.966512 3.068455 4.943097 1.799828 0.000000 3.670260 6.203759 4.432563 2.657135 4.244376 4.485958 2.172114 2.921874 3.302770 1.104343 4.966700 3.065101 4.941427 1.800009 1.763346 0.000000 2.516694 2.553900 5.798455 6.151161 3.262125 1.025101 3.381481 3.765749 2.087319 4.631247 2.070429 5.250361 4.114819 4.578822 5.318909 5.320727 0.000000 6.866941 5.635646 0.993224 2.421752 3.574112 5.789674 4.473218 3.250685 5.710685 5.004858 4.960522 1.982317 3.068980 6.091765 4.864517 4.860214 6.780167 0.000000 C6H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:10,7,8,9,12,11,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1/rA:18O1O1OO1NNC3C3C3CC3C3HHHHHH/rB:;;;;;;s5s7;s1s6s7;s7;s2s5s6;s3s4s8;s5;s10;s10;s10;s6;s3;/rC:;;;;;;;;;;;;;;;;;; 1.2319998 0.8506875 0.5047937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3356 LenP2D= 12035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.39D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.554431123394 -641.525794487577 0.028636635817 -641.585803465271 -0.060008977694 -639.210425059376 2.375378405895 -641.744268658485 -2.533843599109 -641.844182652933 -0.099913994448 -641.834268630816 0.009914022117 -641.927703956175 -0.093435325359 -641.933129430129 -0.005425473954 -641.935015499920 -0.001886069791 -641.935113512936 -0.000098013016 -641.935145031823 -0.000031518887 -641.935146785290 -0.000001753467 -641.935189177306 -0.000042392016 -641.935189042443 0.000000134862 -641.935189302642 -0.000000260198 -641.935189361843 -0.000000059201 -641.935189377256 -0.000000015413 -641.935189378409 -0.000000001152 -641.935189378492 -0.000000000084 -641.935189378506 -0.000000000014 -641.935189378503 0.000000000003 -641.935189379 22 6.391811443810e+02 -2.890220782625e+03 9.157501851984e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 4160749568 MDV= 4122145616 LenX= 4122145616 LenY= 4122127751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.72D+02 1.02D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.57D+02 2.53D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 5.52D-01 1.82D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 6.96D-04 3.49D-03. 46 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 2.47D-07 5.36D-05. 12 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 1.87D-11 6.20D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.75D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.901 3.747 124.652 -0.004 0.009 42.153 221.364 30.921 308.542 -0.027 0.034 63.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT404.800S 2017-06-17T23:55:18.000+02:00 -18.84959 -18.80540 -18.76595 -18.76424 -14.07861 -14.06999 -10.08038 -10.06470 -10.03732 -10.00972 -9.96538 -9.90571 -1.05503 -1.00356 -0.97667 -0.97443 -0.91524 -0.86719 -0.77118 -0.69995 -0.64570 -0.62445 -0.59607 -0.54724 -0.53061 -0.50188 -0.46026 -0.45681 -0.44062 -0.42749 -0.39441 -0.39031 -0.38947 -0.38218 -0.37272 -0.36514 -0.34894 -0.32892 -0.31510 -0.27336 -0.26132 -0.25371 -0.23250 -0.23216 -0.13669 -0.05332 -0.03615 0.00182 0.04923 0.05286 0.06917 0.09653 0.10034 0.11547 0.12005 0.13815 0.16063 0.16615 0.17485 0.18591 0.19140 0.20490 0.21674 0.25131 0.25377 0.26493 0.26886 0.27308 0.30072 0.30489 0.32268 0.33417 0.34644 0.34755 0.37155 0.38837 0.40869 0.42056 0.43165 0.45498 0.46773 0.49777 0.50321 0.51809 0.54264 0.55766 0.57944 0.59374 0.63742 0.64161 0.69082 0.70117 0.73840 0.75419 0.75511 0.77045 0.77539 0.78609 0.80784 0.82829 0.85412 0.86215 0.87827 0.88065 0.92127 0.97149 0.99428 1.05645 1.07323 1.08400 1.09783 1.16186 1.21762 1.28965 1.32623 1.42041 1.60535 1.62158 1.67604 1.68434 22.23846 22.38052 22.46489 22.52638 22.61791 22.68555 31.42292 31.46157 41.43189 41.49979 41.51616 41.53604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.233098 -0.235409 -0.464589 -0.206023 -0.406066 -0.389530 0.196418 0.168557 0.128466 -0.760167 0.136412 0.141871 0.389408 0.269270 0.245811 0.245753 0.368552 0.404366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.233098 -0.235409 -0.060223 -0.206023 -0.016657 -0.020978 0.196418 0.168557 0.128466 0.000666 0.136412 0.141871 0.00000 -1.45274587e+00 -4.71051816e-01 -6.75473405e-04 1.15901457e+02 3.74740847e+00 1.24652455e+02 -3.61473151e-03 8.79776216e-03 4.21533246e+01 -7.5133 -3.4721 0.0003 0.0007 0.0010 4.6664 64.3505 97.2946 134.3177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.3180 97.2912 134.3150 137.6572 166.3222 190.1624 305.7656 323.5756 345.3634 388.6247 413.1587 460.7371 461.3354 536.8344 598.9642 622.1418 640.0201 679.0948 704.8580 742.6362 757.7025 760.8423 789.5504 887.5078 975.7814 995.4726 1036.1978 1090.8517 1164.6997 1216.1561 1229.8521 1311.3857 1360.1435 1379.0327 1402.2295 1441.1220 1469.1456 1470.8038 1600.0340 1622.3097 1660.3983 1685.0707 2996.4904 3073.3232 3115.5558 3527.3374 3535.5862 3552.9741 8.0896 4.8106 2.2973 1.5569 6.6868 7.7039 4.1373 4.2955 6.6998 8.0868 10.1264 7.4072 3.6275 7.8069 1.3032 4.9276 5.0298 2.2271 2.2256 2.3350 3.7600 5.1851 2.0110 5.0453 3.4803 2.3766 1.4637 1.7644 4.0324 5.1235 3.6424 3.2355 1.8943 2.1655 1.1930 1.3962 1.0457 1.9529 7.5712 7.7893 9.1061 5.8320 1.0369 1.0962 1.1005 1.0770 1.0779 1.0651 0.0197 0.0268 0.0244 0.0174 0.1090 0.1641 0.2279 0.2650 0.4708 0.7196 1.0184 0.9264 0.4549 1.3256 0.2755 1.1237 1.2139 0.6051 0.6515 0.7587 1.2718 1.7685 0.7386 2.3414 1.9524 1.3876 0.9260 1.2370 3.2228 4.4648 3.2460 3.2783 2.0648 2.4264 1.3821 1.7085 1.3298 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