Gaussian 09 GINC-KIMIK2024 CBGUSER 000077987 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19236.inp" -scrdir="/scratch/" chk=000077987.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 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 (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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 2 3 5 4 6 4 9 10 7 11 8 12 8 13 14 1.3566 1.4436 1.3567 1.4435 1.3567 1.3667 1.0839 1.0839 1.4012 1.0806 1.4012 1.0807 1.4258 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 4 2 2 3 1 1 7 2 2 8 5 5 8 6 6 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 5 4 6 6 4 9 9 3 10 10 7 11 11 8 12 12 8 13 13 7 14 14 90.1982 124.3631 145.4387 90.2027 124.3547 145.4427 89.7976 135.1949 135.0075 89.8015 135.1985 135.0 114.1914 123.5211 122.2875 114.1914 123.5212 122.2874 121.4457 119.555 118.9993 121.4537 119.5504 118.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 9 9 1 1 11 11 2 2 12 12 5 5 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 4 6 4 6 4 9 4 9 7 11 7 11 3 10 3 10 8 12 8 12 2 10 2 10 8 13 8 13 7 14 7 14 6 14 6 14 0.0119 -179.9688 179.9858 0.0051 -0.0126 179.9934 -179.9746 0.0314 0.0096 -179.9935 179.9635 -0.0395 -0.0126 -179.9965 179.9593 -0.0246 -0.0144 179.987 -179.9803 0.0211 0.0118 179.9958 -179.9942 -0.0102 -0.014 179.9968 179.989 -0.0002 0.0092 -179.9922 -179.9922 0.0065 0.0049 -179.9937 179.9942 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1806 LenP2D= 7067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 7.17D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01817 0.01871 0.01942 0.01954 0.02037 0.02148 0.02204 0.02313 0.02376 0.02410 0.02458 0.13017 0.16000 0.16000 0.16000 0.16000 0.16132 0.22000 0.22195 0.23343 0.24620 0.30691 0.34440 0.35111 0.35118 0.35533 0.35547 0.35914 0.35984 0.40147 0.41733 0.42995 0.44952 0.51430 0.51697 0.53410 RFO step: Lambda=-5.05408150D-06. 1 2 0.00080183 0.00000065 0.00000062 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.72486 2.91951 2.61198 2.91948 2.61198 2.61212 2.06137 2.06137 2.74193 2.06893 2.74192 2.06893 2.64814 2.07133 2.07133 1.55148 2.14022 2.59148 1.55149 2.14022 2.59147 1.59010 2.35092 2.34217 1.59011 2.35092 2.34216 2.01641 2.15834 2.10844 2.01641 2.15834 2.10844 2.12655 2.07699 2.07964 2.12655 2.07699 2.07964 0.00010 -3.14135 3.14146 0.00002 -0.00011 3.14156 -3.14133 0.00033 0.00007 -3.14149 3.14122 -0.00034 -0.00011 3.14155 3.14125 -0.00028 -0.00009 3.14158 -3.14140 0.00027 0.00010 -3.14155 -3.14156 -0.00004 -0.00008 3.14156 3.14148 -0.00007 0.00008 -3.14152 -3.14159 0.00001 0.00001 -3.14159 3.14156 -0.00004 0.00052 -0.00077 -0.00057 -0.00076 -0.00057 -0.00021 -0.00003 -0.00003 0.00024 -0.00007 0.00024 -0.00007 -0.00032 -0.00005 -0.00005 -0.00013 -0.00005 0.00018 -0.00013 -0.00004 0.00018 0.00013 -0.00020 0.00007 0.00013 -0.00020 0.00007 0.00009 0.00009 -0.00018 0.00009 0.00009 -0.00018 -0.00005 -0.00013 0.00018 -0.00005 -0.00013 0.00018 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 0.00198 0.00061 -0.00077 0.00062 -0.00077 -0.00120 -0.00006 -0.00006 0.00049 -0.00023 0.00050 -0.00022 -0.00036 -0.00008 -0.00008 -0.00054 -0.00020 0.00074 -0.00054 -0.00020 0.00074 0.00054 -0.00063 0.00009 0.00054 -0.00063 0.00009 0.00017 0.00053 -0.00071 0.00017 0.00053 -0.00071 0.00003 -0.00126 0.00123 0.00002 -0.00126 0.00123 0.00005 0.00002 0.00004 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00007 -0.00004 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00030 -0.00232 -0.00064 -0.00231 -0.00064 0.00022 -0.00003 -0.00003 0.00047 0.00000 0.00047 0.00000 -0.00083 -0.00008 -0.00008 -0.00003 -0.00025 0.00027 -0.00003 -0.00024 0.00028 0.00003 -0.00079 0.00075 0.00003 -0.00078 0.00076 0.00049 0.00040 -0.00089 0.00049 0.00040 -0.00089 -0.00024 -0.00020 0.00044 -0.00024 -0.00020 0.00044 -0.00026 -0.00019 -0.00012 -0.00006 0.00029 0.00011 0.00007 -0.00011 0.00000 -0.00011 0.00026 0.00015 0.00029 0.00011 0.00019 0.00001 0.00007 -0.00008 0.00020 0.00004 -0.00027 -0.00010 -0.00009 0.00008 0.00004 -0.00005 0.00014 0.00005 -0.00004 -0.00007 0.00011 0.00008 -0.00002 0.00002 0.00007 0.00010 0.00228 -0.00170 -0.00140 -0.00169 -0.00141 -0.00098 -0.00009 -0.00009 0.00096 -0.00023 0.00096 -0.00023 -0.00119 -0.00015 -0.00015 -0.00057 -0.00045 0.00101 -0.00057 -0.00044 0.00101 0.00057 -0.00142 0.00084 0.00057 -0.00142 0.00085 0.00066 0.00094 -0.00160 0.00066 0.00094 -0.00159 -0.00022 -0.00146 0.00167 -0.00022 -0.00146 0.00167 -0.00021 -0.00018 -0.00008 -0.00005 0.00024 0.00009 0.00002 -0.00012 0.00000 -0.00010 0.00025 0.00016 0.00024 0.00009 0.00018 0.00003 0.00006 -0.00006 0.00013 0.00000 -0.00022 -0.00007 -0.00008 0.00007 0.00003 -0.00003 0.00012 0.00006 -0.00004 -0.00007 0.00009 0.00006 -0.00001 0.00002 0.00005 0.00009 2.72715 2.91780 2.61057 2.91779 2.61057 2.61114 2.06128 2.06128 2.74289 2.06870 2.74289 2.06870 2.64694 2.07118 2.07118 1.55091 2.13978 2.59249 1.55092 2.13978 2.59249 1.59067 2.34950 2.34301 1.59068 2.34950 2.34301 2.01707 2.15927 2.10684 2.01707 2.15927 2.10684 2.12634 2.07553 2.08131 2.12634 2.07553 2.08131 -0.00012 -3.14153 3.14138 -0.00003 0.00013 -3.14153 -3.14131 0.00021 0.00006 -3.14159 3.14147 -0.00018 0.00013 -3.14155 3.14143 -0.00025 -0.00002 3.14151 -3.14127 0.00027 -0.00012 3.14156 3.14154 0.00004 -0.00005 3.14152 -3.14158 -0.00001 0.00004 -3.14158 -3.14150 0.00006 0.00000 -3.14157 -3.14157 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000769 0.000193 0.002356 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.889134e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 2 3 5 4 6 4 9 10 7 11 8 12 8 13 14 1.4419 1.5449 1.3822 1.5449 1.3822 1.3823 1.0908 1.0908 1.451 1.0948 1.451 1.0948 1.4013 1.0961 1.0961 -DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 1 4 1 1 4 2 2 3 1 1 7 2 2 8 5 5 8 6 6 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 5 4 6 6 4 9 9 3 10 10 7 11 11 8 12 12 8 13 13 7 14 14 88.8933 122.6259 148.4808 88.8939 122.6255 148.4806 91.106 134.6977 134.1963 91.1067 134.6976 134.1957 115.5316 123.6637 120.8047 115.5318 123.6637 120.8045 121.8426 119.0027 119.1547 121.8426 119.0027 119.1547 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 9 9 1 1 11 11 2 2 12 12 5 5 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 4 6 4 6 4 9 4 9 7 11 7 11 3 10 3 10 8 12 8 12 2 10 2 10 8 13 8 13 7 14 7 14 6 14 6 0.0056 -179.986 179.9924 0.0009 -0.0062 -180.002 -179.9851 0.0192 0.0039 -179.9942 179.9787 -0.0193 -0.0062 -180.0026 179.9801 -0.0162 -0.005 179.9991 -179.9888 0.0153 0.0058 180.0022 180.0016 -0.002 -0.0044 179.998 -180.0063 -0.0039 0.0043 -179.9956 -179.9996 0.0004 0.0003 -179.9997 -180.0021 -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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.356600 0.000000 1.443609 1.984419 0.000000 1.984423 1.443509 1.366700 0.000000 1.356723 2.399746 2.674053 3.331284 0.000000 2.399653 1.356723 3.331270 2.673985 2.888000 0.000000 2.315659 2.701292 3.759116 4.009920 1.401245 2.466057 0.000000 2.701120 2.315659 4.009861 3.759017 2.465960 1.401245 1.425800 0.000000 2.340732 3.067972 1.083853 2.266662 3.329905 4.411601 4.584922 5.015490 0.000000 3.067977 2.340666 2.266602 1.083853 4.411621 3.329905 5.015584 4.584890 2.899600 0.000000 2.151212 3.387832 3.143395 4.096494 1.080616 3.968531 2.179197 3.456519 3.483967 5.174764 0.000000 3.387861 2.151298 4.096589 3.143431 3.968632 1.080716 3.456683 2.179280 5.174867 3.484059 5.049100 0.000000 3.314443 3.788212 4.742873 5.087644 2.156172 3.436822 1.087394 2.172234 5.480421 6.101355 2.515051 4.341450 0.000000 3.788090 3.314459 5.087627 4.742797 3.436775 2.156163 2.172236 1.087442 6.101308 5.480410 4.341350 2.515051 2.480100 0.000000 4.8281793 2.3404634 1.5763342 -9.89797 -9.89755 -9.89742 -0.85785 -0.75339 -0.68645 -0.62131 -0.56750 -0.54526 -0.49139 -0.47329 -0.42650 -0.40110 -0.37193 -0.36553 -0.36064 -0.34714 -0.29790 -0.29197 -0.27831 -0.23798 -0.16466 -0.09644 -0.01609 0.01867 0.09193 0.10013 0.12984 0.13827 0.14509 0.14551 0.15199 0.17023 0.18929 0.19801 0.22577 0.25637 0.25998 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-0.00840 -0.00015 0.00004 -0.00042 -0.00005 -0.00015 0.00002 -0.00010 0.00025 0.00795 0.04533 0.03531 0.08109 0.06489 0.03251 -0.10805 0.06602 -0.08736 0.04862 0.00010 -0.13997 -0.12492 0.06187 -0.14045 -0.06860 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.04560 0.02828 0.01290 0.02744 -0.05994 -0.00050 0.01054 -0.01649 -0.01720 0.06927 0.09884 -0.05024 -0.00003 0.09835 -0.00984 -0.00003 0.06556 0.00038 0.01931 0.01909 -0.10860 -0.12080 0.00028 -0.00008 0.01180 0.00013 0.01684 -0.01501 0.00000 0.01410 -0.17936 -0.02121 -0.02860 0.05197 0.07736 -0.05969 -0.06368 0.04698 0.11024 0.02597 -0.03214 0.03633 -0.18338 0.10389 -0.05171 -0.12948 0.00101 -0.01540 -0.92699 0.14103 -0.76215 -0.49361 0.31848 0.79374 0.02113 -0.00848 0.01241 0.00345 -0.00602 -0.00154 -0.00676 -0.00967 0.00083 0.00050 0.00213 -0.00014 -0.00064 -0.00144 0.00037 -0.00068 -0.01216 0.00742 -0.00416 -0.00353 -0.00624 -0.00876 -0.01077 0.01624 -0.05161 0.00819 0.00011 -0.09473 -0.13450 0.08025 -0.15016 -0.04653 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.36382 -0.01537 0.17696 0.24387 -1.02932 -0.00855 0.04997 0.08838 0.18665 0.57058 0.76561 -0.50111 -0.00038 0.62604 -0.49527 0.00019 -0.32449 -0.00307 0.55668 0.72758 -1.01437 -2.67040 0.00536 -0.00274 -0.28729 -0.00378 -0.44641 -0.34000 0.00056 0.71677 -1.01289 -0.75464 -1.00567 2.98558 0.70708 -1.98691 -0.29028 -0.11467 1.58424 -0.54449 -0.00458 -0.43379 0.45799 -0.06571 -0.87292 0.29811 -0.58868 -0.83177 2.80424 -0.58127 2.72847 1.72261 -1.09994 -2.41993 -0.06373 0.02101 -0.10003 -0.07459 -0.01007 0.00006 0.03233 0.00841 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.17425 0.81378 0.76717 0.34856 0.92578 0.95042 0.79126 -0.09762 -0.12103 0.20342 1.17425 0.81378 0.76718 0.34848 0.92581 0.95043 0.79126 -0.09765 -0.12105 0.20342 1.17443 0.81400 0.76550 0.53947 0.91732 0.93566 0.74386 0.12303 0.13344 0.23093 1.17443 0.81400 0.76549 0.53945 0.91736 0.93565 0.74388 0.12302 0.13345 0.23093 1.17430 0.81408 0.75080 0.50725 0.92693 0.95425 0.77616 0.03259 0.21364 0.23940 1.17430 0.81408 0.75079 0.50730 0.92693 0.95421 0.77616 0.03259 0.21362 0.23940 1.17440 0.81419 0.75604 0.50933 0.93264 0.91338 0.76276 0.10618 0.01433 0.25221 1.17440 0.81419 0.75603 0.50933 0.93262 0.91338 0.76276 0.10614 0.01432 0.25220 0.51530 0.21457 0.51530 0.21456 0.52126 0.21866 0.52122 0.21875 0.51987 0.25189 0.51985 0.25195 0.4330 0.0001 -0.0008 0.4330 -40.7713 -39.7517 -50.5392 -0.0003 -0.0004 -0.0002 2.9161 3.9357 -6.8519 -0.0003 -0.0004 -0.0002 2.0051 -0.0004 0.0009 1.8592 0.0008 -0.0045 2.0585 -0.0004 -0.0032 -0.0017 -594.7207 -303.3821 -56.8117 -0.0037 -0.0080 0.0012 0.0013 -0.0035 -0.0004 -139.7339 -134.0535 -73.4884 -0.0037 -0.0012 -0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.441935 0.000000 1.544936 2.092834 0.000000 2.092834 1.544920 1.382275 0.000000 1.382198 2.477649 2.817449 3.462844 0.000000 2.477647 1.382200 3.462846 2.817434 2.932355 0.000000 2.396783 2.786613 3.941356 4.179860 1.450965 2.492891 0.000000 2.786610 2.396785 4.179868 3.941343 2.492891 1.450964 1.401333 0.000000 2.438741 3.183327 1.090832 2.280980 3.490865 4.549631 4.782743 5.190653 0.000000 3.183326 2.438726 2.280975 1.090832 4.549628 3.490847 5.190644 4.782728 2.903145 0.000000 2.187873 3.488824 3.307706 4.245045 1.094830 4.027054 2.220585 3.479676 3.681745 5.331424 0.000000 3.488821 2.187874 4.245045 3.307691 4.027053 1.094829 3.479673 2.220581 5.331424 3.681725 5.121655 0.000000 3.393040 3.882437 4.928639 5.263519 2.202034 3.477043 1.096101 2.159110 5.684803 6.283755 2.543153 4.372017 0.000000 3.882433 3.393041 5.263525 4.928624 3.477044 2.202032 2.159110 1.096100 6.283763 5.684784 4.372020 2.543148 2.469306 0.000000 4.6858645 2.1351883 1.4668122 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1798 LenP2D= 6989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 8.36D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -307.775710708263 -307.819367505448 -0.043656797185 -307.892353951218 -0.072986445770 -307.890022943981 0.002331007236 -307.894542480392 -0.004519536411 -307.894828407381 -0.000285926989 -307.894830372944 -0.000001965563 -307.894831144707 -0.000000771763 -307.894817680927 0.000013463780 -307.894817685672 -0.000000004745 -307.894817709639 -0.000000023967 -307.894817756554 -0.000000046915 -307.894817757108 -0.000000000553 -307.894817757121 -0.000000000013 -307.894817757137 -0.000000000017 -307.894817757145 -0.000000000008 -307.894817757 16 3.072633934685e+02 -1.350834789416e+03 4.178211953680e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10115216. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70337452e-01 4.95678199e-05 -3.07574951e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.038105896 0.067123191 -0.000016471 -0.038179359 -0.067108940 0.000016501 0.066902203 0.018002904 0.000013927 0.066980936 -0.017991529 -0.000025171 0.006711986 0.018651904 0.000013638 0.006711607 -0.018721983 0.000010740 -0.032074773 -0.032399650 -0.000011810 -0.032135197 0.032364816 -0.000000036 0.003571299 0.002410926 -0.000001756 0.003565550 -0.002416696 0.000001861 -0.000854820 0.009477994 -0.000003026 -0.000858555 -0.009406879 -0.000000602 -0.006130859 0.001133112 0.000003218 -0.006104122 -0.001119170 -0.000001012 0.067123191 0.025246633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -307.919845425243 -307.919860200621 -0.000014775378 -307.919852289591 0.000007911030 -307.919865362990 -0.000013073399 -307.919865856876 -0.000000493886 -307.919865859883 -0.000000003006 -307.919865860340 -0.000000000457 -307.919865860342 -0.000000000003 -307.919865860341 0.000000000002 -307.919865860 9 3.062990019900e+02 -1.330299970497e+03 4.081509889207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10114100. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 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 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 -9.926798 -9.926390 -9.915178 -9.914962 -9.907928 -9.907908 -9.905125 -9.904785 -0.814731 -0.739281 -0.674976 -0.626832 -0.553453 -0.540308 -0.494182 -0.464899 -0.421857 -0.399751 -0.362105 -0.358910 -0.349582 -0.348158 -0.294517 -0.287155 -0.274295 -0.231775 -0.174996 -0.092250 -0.024467 0.007548 0.072028 0.093128 0.122515 0.124155 0.126688 0.140679 0.143075 0.154774 0.176172 0.197833 0.206693 0.236521 0.266751 0.268646 0.270943 0.306832 0.307613 0.318709 0.322649 0.354806 0.356854 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.17445 0.81394 0.76184 0.45295 0.88798 0.91269 0.76865 -0.08083 -0.10684 0.21844 1.17445 0.81394 0.76184 0.45294 0.88798 0.91269 0.76865 -0.08083 -0.10685 0.21844 1.17455 0.81407 0.76739 0.54649 0.88068 0.92267 0.73813 0.13623 0.11291 0.23849 1.17455 0.81407 0.76739 0.54648 0.88069 0.92267 0.73813 0.13623 0.11291 0.23849 1.17438 0.81414 0.74968 0.54447 0.90233 0.94115 0.77069 0.03530 0.19103 0.25109 1.17438 0.81414 0.74968 0.54447 0.90233 0.94115 0.77069 0.03531 0.19103 0.25109 1.17443 0.81421 0.75557 0.51971 0.91698 0.91489 0.76146 0.11016 0.00215 0.25305 1.17443 0.81421 0.75557 0.51971 0.91698 0.91489 0.76146 0.11015 0.00215 0.25305 0.51171 0.22695 0.51171 0.22695 0.51485 0.23771 0.51485 0.23771 0.51568 0.26136 0.51568 0.26136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H 0.196739 0.196750 -0.331606 -0.331608 -0.374269 -0.374270 -0.222613 -0.222612 0.261340 0.261340 0.247437 0.247438 0.222967 0.222967 0.00000 1.69257801e-01 2.16575021e-06 -1.16308593e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4302 0.0000 -0.0003 0.4302 -39.3927 -39.9940 -51.4260 0.0000 -0.0002 -0.0003 4.2115 3.6102 -7.8217 0.0000 -0.0002 -0.0003 3.1796 -0.0011 0.0076 1.2990 -0.0003 0.0000 1.5112 -0.0005 0.0007 -0.0007 -633.3009 -312.2288 -58.7447 -0.0045 -0.0029 -0.0034 -0.0019 -0.0007 -0.0014 -147.8111 -145.7464 -76.3116 -0.0026 -0.0003 -0.0018 0 -307.9198659 4.98E-9 3.863E-4 3.1311655,2.6841034,-5.8152689,0.0000136,-0.0001407,-0.0002348 C01 [X(C8H6)] 0.1692578 0.0000022 -0.0001163 @ 0.000339735 0.001102425 -0.000018657 0.000332983 -0.001102504 0.000003233 -0.000655896 -0.000490678 0.000015272 -0.000649664 0.000490860 -0.000007196 0.000801177 -0.000238111 0.000001063 0.000802314 0.000238437 0.000009067 -0.000353933 -0.000496036 -0.000000585 -0.000353952 0.000496643 0.000000217 -0.000117794 0.000073608 -0.000000053 -0.000118065 -0.000073817 -0.000001180 -0.000131500 -0.000073790 0.000001073 -0.000131339 0.000073091 -0.000002282 0.000118131 0.000107250 0.000000975 0.000117803 -0.000107377 -0.000000947 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000077987 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C8H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-851.inp" -scrdir="/scratch/" chk=000077987-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 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 (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| 0.001102 0.000386 0.003689 0.001495 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.116117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.9301107749 92 216 92 27 27 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 1.441935 0.000000 1.544936 2.092834 0.000000 2.092834 1.544921 1.382275 0.000000 1.382198 2.477649 2.817450 3.462844 0.000000 2.477647 1.382200 3.462847 2.817434 2.932355 0.000000 2.396783 2.786613 3.941356 4.179860 1.450964 2.492890 0.000000 2.786610 2.396784 4.179868 3.941343 2.492891 1.450963 1.401334 0.000000 2.438741 3.183326 1.090831 2.280980 3.490865 4.549630 4.782743 5.190653 0.000000 3.183327 2.438726 2.280975 1.090832 4.549628 3.490847 5.190644 4.782727 2.903145 0.000000 2.187873 3.488824 3.307707 4.245045 1.094830 4.027054 2.220585 3.479676 3.681745 5.331424 0.000000 3.488822 2.187874 4.245045 3.307691 4.027053 1.094829 3.479673 2.220580 5.331423 3.681725 5.121655 0.000000 3.393040 3.882437 4.928639 5.263519 2.202034 3.477043 1.096101 2.159111 5.684803 6.283755 2.543153 4.372017 0.000000 3.882433 3.393041 5.263526 4.928624 3.477043 2.202032 2.159110 1.096100 6.283763 5.684784 4.372020 2.543148 2.469306 0.000000 C8H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:14C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6s7;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 4.6858644 2.1351883 1.4668121 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= 1830 NPrTT= 9502 LenC2= 1798 LenP2D= 6989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 8.36D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -307.820702402397 -307.856563399726 -0.035860997329 -307.900411966977 -0.043848567251 -307.899677848512 0.000734118465 -307.919646239593 -0.019968391081 -307.919861442621 -0.000215203027 -307.919867884080 -0.000006441460 -307.919869124467 -0.000001240387 -307.919865773347 0.000003351121 -307.919865854685 -0.000000081338 -307.919865843398 0.000000011286 -307.919865857087 -0.000000013688 -307.919865857895 -0.000000000808 -307.919865857910 -0.000000000016 -307.919865857917 -0.000000000006 -307.919865857916 0.000000000001 -307.919865858 16 3.062990020780e+02 -1.330299965740e+03 4.081509870288e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10114252. IVT= 45226 IEndB= 45226 NGot= 939524096 MDV= 930326090 LenX= 930326090 LenY= 930317185 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10107994. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.90D-15 2.22D-09 XBig12= 3.02D+02 1.17D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.90D-15 2.22D-09 XBig12= 7.64D+01 2.84D+00. 42 vectors produced by pass 2 Test12= 3.90D-15 2.22D-09 XBig12= 6.60D-01 1.73D-01. 42 vectors produced by pass 3 Test12= 3.90D-15 2.22D-09 XBig12= 2.78D-04 3.75D-03. 33 vectors produced by pass 4 Test12= 3.90D-15 2.22D-09 XBig12= 4.26D-08 3.16D-05. 6 vectors produced by pass 5 Test12= 3.90D-15 2.22D-09 XBig12= 3.38D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 3.90D-15 2.22D-09 XBig12= 6.20D-16 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.293 0.000 89.218 0.001 0.000 33.369 235.319 -0.001 206.309 0.006 0.002 48.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT236.600S 2017-06-13T15:22:27.000+02:00 -9.92680 -9.92639 -9.91518 -9.91496 -9.90793 -9.90791 -9.90512 -9.90479 -0.81473 -0.73928 -0.67498 -0.62683 -0.55345 -0.54031 -0.49418 -0.46490 -0.42186 -0.39975 -0.36211 -0.35891 -0.34958 -0.34816 -0.29452 -0.28716 -0.27430 -0.23178 -0.17500 -0.09225 -0.02447 0.00755 0.07203 0.09313 0.12252 0.12415 0.12669 0.14068 0.14307 0.15477 0.17617 0.19783 0.20669 0.23652 0.26675 0.26865 0.27094 0.30683 0.30761 0.31871 0.32265 0.35481 0.35685 0.36918 0.37417 0.37648 0.38498 0.41477 0.42276 0.42862 0.43718 0.45395 0.49273 0.51916 0.53459 0.57734 0.59488 0.63398 0.63750 0.66591 0.72169 0.72511 0.79273 0.89054 0.91656 0.92038 0.93252 0.97986 0.98122 1.07418 1.12361 1.14729 1.20295 1.26839 1.32205 1.44960 22.25753 22.46428 22.51829 22.55347 22.61569 22.67219 22.69929 22.78789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H 0.196739 0.196750 -0.331606 -0.331608 -0.374269 -0.374270 -0.222613 -0.222612 0.261340 0.261340 0.247437 0.247437 0.222967 0.222967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.196739 0.196750 -0.070266 -0.070268 -0.126832 -0.126832 0.000354 0.000355 0.00000 -1.69257803e-01 -2.35515406e-06 1.16280744e-04 1.10293275e+02 -1.41074711e-04 8.92177715e+01 7.14811191e-04 3.80762067e-04 3.33687646e+01 -7.0550 -0.0010 -0.0008 -0.0005 11.3745 16.0811 230.5609 290.1362 362.3324 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 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 230.5597 290.1356 362.3320 402.7355 533.2070 571.6139 640.2783 717.5235 750.3708 763.9409 792.8299 849.6939 869.3453 899.9503 919.6117 967.1191 970.3473 1024.8755 1040.4316 1083.0370 1089.9167 1175.1394 1215.5925 1273.2362 1401.7129 1416.0404 1484.6728 1500.0772 1608.5884 1667.9377 3125.2705 3140.5094 3151.5626 3163.8822 3184.4494 3221.7921 3.9462 3.1058 2.7240 3.5492 6.5311 3.1598 6.7283 1.1849 1.2564 5.2167 4.3130 3.9592 1.3384 1.3948 1.4269 1.3169 3.0029 4.4071 1.1351 1.6774 2.7291 1.1002 1.5298 1.3970 2.2461 1.9946 6.9928 5.7915 7.9648 7.8861 1.0850 1.0912 1.0951 1.0998 1.0869 1.1171 0.1236 0.1540 0.2107 0.3392 1.0940 0.6083 1.6252 0.3594 0.4168 1.7938 1.5973 1.6841 0.5959 0.6656 0.7110 0.7257 1.6659 2.7274 0.7239 1.1592 1.9101 0.8952 1.3319 1.3344 2.6001 2.3564 9.0816 7.6784 12.1427 12.9262 6.2440 6.3411 6.4087 6.4864 6.4941 6.8315 16.6567 0.0000 5.6813 4.7328 0.0485 0.0000 1.1050 4.1104 170.5570 0.0000 0.0094 0.9924 0.0000 0.0000 12.7145 0.0000 5.0164 0.1222 4.3640 2.8382 0.1010 0.0041 13.6482 4.2636 15.4544 5.2725 4.3095 2.0519 0.3734 0.9396 0.2750 15.3638 32.0310 19.9553 1.2438 14.1597 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.57 0.00 0.00 -0.57 0.00 0.00 0.29 0.00 0.00 0.29 -0.05 0.21 0.00 0.05 0.21 0.00 -0.17 -0.12 0.00 0.17 -0.12 0.00 0.09 0.06 0.00 -0.09 0.06 0.00 0.02 -0.11 0.00 -0.02 -0.11 0.00 -0.38 -0.33 0.00 0.38 -0.33 0.00 0.31 0.06 0.00 -0.31 0.06 0.00 0.06 -0.17 0.00 -0.06 -0.17 0.00 0.12 0.03 0.00 0.12 -0.03 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.11 0.26 0.00 -0.11 -0.26 0.00 -0.28 0.01 0.00 -0.28 -0.01 0.00 0.31 0.03 0.00 0.31 -0.03 0.00 -0.15 0.26 0.00 -0.15 -0.26 0.00 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