Gaussian 09 GINC-KIMIK2067 CBGUSER 000287019 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.8209999999999 0 1 AuxInfo=1/0/N:13,12,11,16,10,9,8,15,14,4,5,6,1,2,3,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,16.1/rA:19ClClClClClClN1C3C3C3C3C3C3CCC2HHH/rB:;;;;;;;;s8;s9s10;s8;s9s12;s1s2s3s8;s4s5s6s9;s7s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15844.inp" -scrdir="/scratch/" chk=000287019.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 000287019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 15 16 10 12 14 11 13 15 11 16 17 13 18 19 1.7606 1.7637 1.7638 1.7676 1.7559 1.7677 1.1557 1.4133 1.4004 1.5039 1.3988 1.404 1.5019 1.4048 1.4366 1.0954 1.3966 1.0945 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 13 8 8 11 9 9 10 8 8 13 9 9 12 1 1 1 2 2 3 4 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 14 13 15 15 11 16 16 10 17 17 13 18 18 12 19 19 2 3 8 3 8 8 5 6 9 6 9 9 118.9845 118.9593 122.0563 119.8065 122.7276 117.4659 120.6281 121.9895 117.3824 119.689 121.6156 118.6953 120.4177 121.4106 118.1717 120.4742 120.0223 119.5034 107.1504 107.153 114.2014 108.1092 110.0103 109.9943 107.4705 107.4438 109.8403 107.463 114.5079 109.8494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 7 7 16 16 10 10 2 2 -1 -2 182.2712 estimate D2E/DX2|estimate D2E/DX2 181.2467 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 12 12 14 14 10 10 14 14 10 10 10 12 12 12 13 13 15 15 11 11 15 15 11 11 11 13 13 13 8 8 16 16 8 8 18 18 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 11 11 11 11 13 13 13 13 11 16 11 16 13 18 13 18 1 2 3 1 2 3 10 17 10 17 12 19 12 19 4 5 6 4 5 6 9 17 9 17 9 19 9 19 -0.0082 179.9813 179.9986 -0.0119 0.0067 -179.9929 179.9996 0.0001 -179.9628 -59.4492 59.532 0.0442 120.5579 -120.461 0.011 -179.9844 179.9939 -0.0015 -0.0126 179.9801 -179.9964 -0.0036 -120.9089 0.1056 121.1171 59.0744 -179.9111 -58.8996 -0.0006 179.9949 -179.9906 0.0049 0.0037 -179.9891 -179.9968 0.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 37467 LenC2= 6517 LenP2D= 19668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00738 0.00747 0.01468 0.01555 0.01983 0.02017 0.02058 0.02069 0.02087 0.02094 0.02111 0.07796 0.08621 0.10595 0.10705 0.11501 0.12605 0.14786 0.15988 0.16031 0.17735 0.22333 0.22489 0.23753 0.24917 0.24997 0.25000 0.25023 0.25210 0.25818 0.25970 0.28692 0.28839 0.28853 0.29197 0.29543 0.29624 0.31140 0.34091 0.34173 0.34257 0.35466 0.40089 0.40932 0.43415 0.44812 0.45212 0.45423 0.46212 0.58596 1.25129 RFO step: Lambda=-8.94785507D-08. 1 2 0.00098320 0.00000065 0.00000059 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.53519 3.53554 3.53567 3.54718 3.51423 3.54713 2.25835 2.70637 2.67311 2.87354 2.66206 2.67829 2.86498 2.68327 2.72400 2.06401 2.65606 2.06273 2.06728 2.05937 2.10710 2.11672 2.07341 2.13980 2.06998 2.09728 2.15796 2.02795 2.11171 2.10156 2.06992 2.12121 2.08283 2.07914 2.10339 2.09387 2.08592 1.86524 1.86519 1.97632 1.89549 1.92916 1.92910 1.87998 1.87638 1.92014 1.87995 1.98368 1.92010 3.22083 3.18583 0.00012 -3.14105 3.14144 0.00027 -0.00019 3.14146 -3.14151 0.00014 -3.14043 -1.04830 1.05073 0.00088 2.09301 -2.09114 -0.00015 3.14138 -3.14155 -0.00002 0.00009 -3.14152 3.14149 -0.00011 -2.11080 -0.00117 2.10839 1.03099 3.14061 -1.03301 0.00005 -3.14148 3.14125 -0.00028 0.00009 -3.14149 -3.14156 0.00004 0.00005 0.00001 0.00000 0.00005 -0.00004 0.00005 0.00004 0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00008 0.00003 -0.00008 0.00000 -0.00006 -0.00004 0.00010 -0.00003 -0.00004 0.00008 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00009 0.00006 0.00003 0.00002 -0.00006 0.00000 0.00000 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00007 -0.00005 -0.00001 0.00004 -0.00003 0.00003 0.00005 0.00006 0.00006 -0.00008 -0.00012 0.00004 0.00005 -0.00006 0.00004 -0.00002 -0.00005 -0.00019 0.00005 -0.00002 -0.00014 0.00007 -0.00004 0.00005 0.00003 -0.00005 -0.00006 -0.00014 -0.00012 -0.00017 -0.00005 -0.00002 -0.00007 0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00008 0.00008 0.00009 0.00004 0.00004 0.00005 -0.00001 -0.00003 0.00009 0.00008 -0.00004 -0.00002 -0.00003 -0.00001 0.00029 0.00011 0.00009 0.00030 -0.00011 0.00032 0.00006 0.00013 0.00011 -0.00012 0.00008 0.00007 -0.00015 -0.00010 0.00001 0.00003 -0.00010 0.00002 0.00003 -0.00014 0.00014 -0.00001 -0.00009 0.00000 0.00009 0.00005 -0.00001 -0.00004 0.00006 -0.00007 0.00001 0.00008 -0.00013 0.00005 0.00004 -0.00008 0.00005 -0.00010 0.00000 -0.00017 0.00002 0.00023 0.00001 0.00008 -0.00014 -0.00003 0.00010 0.00005 -0.00007 -0.00029 0.00039 -0.00017 -0.00106 0.00055 -0.00035 0.00036 0.00029 -0.00036 -0.00043 -0.00161 -0.00169 -0.00151 -0.00087 -0.00094 -0.00077 0.00021 0.00033 0.00010 0.00022 -0.00002 -0.00019 0.00009 -0.00009 -0.00057 -0.00045 -0.00034 -0.00068 -0.00057 -0.00045 -0.00012 -0.00023 0.00071 0.00060 -0.00028 -0.00010 -0.00021 -0.00003 0.00022 0.00009 0.00007 0.00022 -0.00008 0.00024 0.00006 0.00007 0.00007 -0.00001 0.00005 0.00003 -0.00007 -0.00008 0.00000 0.00003 -0.00009 0.00002 0.00003 -0.00010 0.00005 0.00005 -0.00006 0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00006 -0.00006 0.00000 0.00002 -0.00004 0.00002 -0.00006 0.00005 -0.00011 0.00008 0.00015 -0.00010 0.00013 -0.00009 -0.00009 0.00014 0.00003 -0.00012 -0.00047 0.00043 -0.00019 -0.00120 0.00063 -0.00039 0.00041 0.00033 -0.00041 -0.00049 -0.00176 -0.00180 -0.00167 -0.00092 -0.00096 -0.00083 0.00024 0.00037 0.00009 0.00022 -0.00002 -0.00021 0.00013 -0.00006 -0.00049 -0.00037 -0.00025 -0.00064 -0.00052 -0.00040 -0.00013 -0.00026 0.00081 0.00068 -0.00031 -0.00012 -0.00023 -0.00004 3.53542 3.53563 3.53575 3.54740 3.51415 3.54737 2.25841 2.70644 2.67318 2.87353 2.66211 2.67832 2.86491 2.68319 2.72400 2.06403 2.65598 2.06275 2.06731 2.05927 2.10715 2.11677 2.07335 2.13981 2.07002 2.09732 2.15794 2.02792 2.11174 2.10154 2.06991 2.12128 2.08277 2.07913 2.10341 2.09383 2.08594 1.86518 1.86524 1.97621 1.89557 1.92930 1.92900 1.88011 1.87629 1.92005 1.88010 1.98371 1.91998 3.22036 3.18626 -0.00007 3.14093 -3.14112 -0.00011 0.00022 -3.14140 3.14127 -0.00035 3.14100 -1.05011 1.04906 -0.00003 2.09205 -2.09197 0.00008 -3.14144 -3.14147 0.00019 0.00007 3.14146 -3.14156 -0.00017 -2.11128 -0.00155 2.10814 1.03035 3.14009 -1.03342 -0.00008 3.14144 -3.14113 0.00040 -0.00022 3.14157 3.14139 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000020 0.004402 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.847182e-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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 15 16 10 12 14 11 13 15 11 16 17 13 18 19 1.8707 1.8709 1.871 1.8771 1.8596 1.8771 1.1951 1.4321 1.4145 1.5206 1.4087 1.4173 1.5161 1.4199 1.4415 1.0922 1.4055 1.0915 1.094 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 11 11 13 8 8 11 9 9 10 8 8 13 9 9 12 1 1 1 2 2 3 4 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 14 13 15 15 11 16 16 10 17 17 13 18 18 12 19 19 2 3 8 3 8 8 5 6 9 6 9 9 117.9932 120.7279 121.2789 118.7978 122.6012 118.601 120.1651 123.6418 116.1931 120.9919 120.4107 118.5975 121.5366 119.3376 119.1257 120.5154 119.97 119.5146 106.8704 106.8673 113.2345 108.6036 110.5325 110.5292 107.7149 107.5084 110.0158 107.7133 113.6564 110.0138 -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 A31 7 16 10 2 -1 184.54 -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 12 12 14 14 10 10 14 14 10 10 10 12 12 12 13 13 15 15 11 11 15 15 11 11 11 13 13 13 8 8 16 16 8 8 18 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 11 11 11 11 13 13 13 11 16 11 16 13 18 13 18 1 2 3 1 2 3 10 17 10 17 12 19 12 19 4 5 6 4 5 6 9 17 9 17 9 19 9 0.0068 180.0311 -180.0085 0.0157 -0.0108 -180.0075 180.0047 0.0079 180.0664 -60.0633 60.2025 0.0506 119.9209 -119.8134 -0.0088 -180.0123 -179.9978 -0.0014 0.0049 180.0042 -180.0056 -0.0064 -120.9397 -0.0673 120.8017 59.0712 179.9437 -59.1873 0.0029 180.0064 -180.0196 -0.0161 0.005 180.0058 180.0018 -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 0 334.8209999999999 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22398 0.97490 1.00995 1.09405 0.89411 1.80105 1.78362 1.80356 0.22689 0.22879 0.22674 0.90800 0.68133 0.93967 0.89402 0.46083 0.91987 0.74386 1.22397 0.97478 1.01064 1.09356 0.90115 1.79979 1.79951 1.78873 0.22713 0.22700 0.22830 0.89089 0.88872 0.74749 0.85528 0.81317 0.56973 0.74386 1.22397 0.97478 1.01064 1.09355 0.90116 1.79991 1.79940 1.78873 0.22711 0.22701 0.22831 0.89237 0.88721 0.74749 0.85760 0.81074 0.56996 0.74386 1.22398 0.97466 1.01089 1.09171 0.90091 1.80022 1.79887 1.78902 0.22713 0.22727 0.22829 0.89593 0.87833 0.75087 0.86492 0.82042 0.58020 0.74386 1.22398 0.97487 1.01001 1.09467 0.89384 1.80074 1.78396 1.80353 0.22688 0.22869 0.22670 0.90450 0.68651 0.93978 0.88485 0.46404 0.91873 0.74386 1.22398 0.97466 1.01089 1.09171 0.90090 1.80031 1.79868 1.78912 0.22712 0.22729 0.22828 0.89713 0.87584 0.75217 0.86678 0.81634 0.58248 1.16038 0.82960 0.95004 0.75295 0.90286 1.01176 0.81878 0.17072 0.15429 0.20227 1.17434 0.81382 0.75581 0.31571 0.86976 0.93052 0.80182 -0.29615 -0.08880 0.19391 1.17434 0.81394 0.75555 0.29281 0.86490 0.94137 0.80409 -0.32336 -0.19659 0.20790 1.17426 0.81389 0.75543 0.38671 0.92407 0.89299 0.82667 -0.13403 -0.18541 0.19644 1.17435 0.81384 0.75159 0.61112 0.91172 0.96278 0.74915 0.11223 0.23378 0.21044 1.17435 0.81397 0.75256 0.56441 0.92394 0.95420 0.75199 0.03762 0.17936 0.22253 1.17437 0.81397 0.75671 0.54476 0.94028 0.93525 0.74402 0.08602 0.06701 0.20901 1.17443 0.81369 0.68365 1.17760 0.92645 0.80992 0.81771 0.21903 0.27500 0.19681 1.17445 0.81368 0.68630 1.16871 0.93189 0.80820 0.81093 0.22278 0.27173 0.18377 1.17449 0.81354 0.77811 0.30564 0.85668 0.91336 0.81060 0.23107 0.18150 0.20697 0.50660 0.20703 0.50874 0.22429 0.51038 0.20871 -2.1291 3.1632 -0.0055 3.8130 -144.9775 -134.3463 -133.0850 6.5780 0.0167 -0.0208 -7.5079 3.1233 4.3846 6.5780 0.0167 -0.0208 33.6771 -4.2917 -0.0729 -21.3981 -2.8939 -0.0482 14.1991 -19.4450 -0.1035 0.0915 -6996.8315 -1588.0876 -714.5376 -132.2329 12.5408 -40.8597 2.0087 11.7669 2.6308 -1425.3457 -1229.6017 -382.4199 0.7600 3.2693 -74.4762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.8209999999999 AuxInfo=1/0/N:13,12,11,16,10,9,8,15,14,4,5,6,1,2,3,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,16.1/rA:19ClClClClClClN1C3C3C3C3C3C3CCC2HHH/rB:;;;;;;;;s8;s9s10;s8;s9s12;s1s2s3s8;s4s5s6s9;s7s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.005249 0.000000 3.005245 3.038824 0.000000 7.439341 7.998554 7.401285 0.000000 8.162591 7.558972 7.559168 3.017625 0.000000 7.439191 7.400938 7.998573 3.027673 3.017573 0.000000 5.712317 3.674031 3.677829 7.200088 5.862932 7.198062 0.000000 2.838374 2.794333 2.794340 5.304496 5.436911 5.304414 3.663530 0.000000 5.405174 5.337174 5.337312 2.787489 2.831848 2.787432 4.835818 2.865097 0.000000 4.200655 3.300365 3.301711 5.031402 4.475362 5.030479 2.633886 1.432148 2.461819 0.000000 5.298227 4.599743 4.600796 3.896599 3.065117 3.895432 3.460874 2.472026 1.408704 1.419923 0.000000 3.036205 3.888420 3.887541 4.519965 5.277432 4.520693 4.970234 1.414548 2.450962 2.440024 2.809674 0.000000 4.427319 5.030407 5.029762 3.232933 4.163772 3.234050 5.447426 2.460950 1.417290 2.822690 2.432427 1.405529 0.000000 1.870744 1.870926 1.870998 6.754224 6.903414 6.754064 3.846136 1.520612 4.385708 2.566864 3.868689 2.558671 3.857021 0.000000 6.844075 6.794141 6.794311 1.877087 1.859648 1.877059 5.976753 4.380436 1.516084 3.868360 2.566000 3.823921 2.522786 5.900959 0.000000 4.864395 3.204574 3.207764 6.201866 5.163216 6.200145 1.195070 2.533038 3.740631 1.441481 2.429187 3.791733 4.261490 3.009607 4.993459 0.000000 6.289621 5.254643 5.256276 4.190403 2.566559 4.188463 3.338909 3.451929 2.176025 2.166517 1.092225 3.901745 3.429593 4.731824 2.798584 2.600585 0.000000 2.496745 4.141919 4.140363 5.157828 6.260580 5.159021 5.832700 2.169206 3.432979 3.432766 3.901124 1.091549 2.158812 2.760890 4.681236 4.691670 4.993249 0.000000 4.953753 5.925020 5.923963 3.007046 4.547737 3.009318 6.540493 3.443978 2.180483 3.916596 3.426949 2.165002 1.093959 4.723060 2.716724 5.355368 4.340616 2.475750 0.000000 0.5244300 0.1468391 0.1343406 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= 201 201 202 202 202 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 37467 LenC2= 6465 LenP2D= 19437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3158.52725392417 -3158.52013478430 0.007119139871 -3158.60318606501 -0.083051280708 -3158.41957810423 0.183607960779 -3158.72500900626 -0.305430902036 -3158.74465978855 -0.019650782289 -3158.74546630768 -0.000806519130 -3158.74554446712 -0.000078159434 -3158.74555475500 -0.000010287882 -3158.74581224042 -0.000257485426 -3158.74581176507 0.000000475351 -3158.74581243765 -0.000000672580 -3158.74581276910 -0.000000331451 -3158.74581291952 -0.000000150415 -3158.74581292568 -0.000000006157 -3158.74581292579 -0.000000000113 -3158.74581292577 0.000000000016 -3158.74581292578 -0.000000000005 -3158.74581293 18 3.150550625404e+03 -1.114347497982e+04 3.004950253598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754139. IVT= 158544 IEndB= 158544 NGot= 402653184 MDV= 137868126 LenX= 137868126 LenY= 137821889 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.37653808e-01 1.24449998e+00 -2.16431434e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 17 17 7 6 6 6 6 6 6 6 6 6 1 1 1 0.009059515 0.051989808 -0.000228550 0.019106225 -0.021521026 0.046755564 0.018742423 -0.021875645 -0.046729333 -0.016836069 0.024633656 -0.045259594 -0.010842169 -0.051918744 0.000342888 -0.016536316 0.025171000 0.045060204 0.045321538 -0.075485790 0.000136984 -0.000269201 0.005247384 -0.000002337 0.000615074 -0.003932247 0.000029628 0.002042683 -0.008143676 0.000017816 -0.003400253 -0.006177709 0.000038009 -0.001545529 0.009324162 -0.000037926 -0.001981294 0.007741286 -0.000041311 -0.023882421 -0.002011342 0.000083389 0.024307313 0.001115430 -0.000076564 -0.046372595 0.067035944 -0.000101843 -0.000543060 0.002726147 -0.000003724 0.002424897 -0.002940483 0.000005206 0.000589239 -0.000978155 0.000011496 0.075485790 0.024208714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3158.78211114642 -3158.78216350232 -0.000052355904 -3158.78214897693 0.000014525393 -3158.78216920406 -0.000020227135 -3158.78216982189 -0.000000617831 -3158.78217005502 -0.000000233128 -3158.78217005927 -0.000000004245 -3158.78217005989 -0.000000000624 -3158.78217006000 -0.000000000108 -3158.78217006005 -0.000000000052 -3158.78217006 10 3.149018009751e+03 -1.102084307579e+04 2.944621931875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754139. IVT= 158544 IEndB= 158544 NGot= 402653184 MDV= 137868126 LenX= 137868126 LenY= 137821889 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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-0.12475 -0.02781 -0.04309 -0.05322 -0.02028 -0.07751 0.00979 -0.01344 -0.00667 0.00002 -0.00003 -0.01086 -0.01597 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 N 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74388 1.22395 0.97516 1.01031 1.09769 0.90523 1.80147 1.78177 1.80330 0.22718 0.22941 0.22713 0.90930 0.65150 0.93218 0.92550 0.50901 0.94104 0.74388 1.22394 0.97511 1.01087 1.09798 0.91059 1.79947 1.79931 1.78748 0.22750 0.22739 0.22880 0.88233 0.88151 0.72614 0.87890 0.85064 0.61738 0.74388 1.22394 0.97511 1.01087 1.09797 0.91060 1.79958 1.79918 1.78749 0.22748 0.22741 0.22880 0.88387 0.87990 0.72616 0.88111 0.84836 0.61763 0.74388 1.22395 0.97499 1.01110 1.09573 0.91128 1.80006 1.79840 1.78791 0.22749 0.22768 0.22881 0.88952 0.86774 0.73110 0.89244 0.85067 0.62929 0.74388 1.22395 0.97516 1.01030 1.09877 0.90478 1.80105 1.78223 1.80325 0.22715 0.22926 0.22706 0.90457 0.65869 0.93228 0.91375 0.51242 0.93696 0.74388 1.22395 0.97499 1.01110 1.09573 0.91129 1.80017 1.79827 1.78793 0.22748 0.22770 0.22880 0.89098 0.86604 0.73133 0.89454 0.84813 0.62973 1.16048 0.82956 0.95779 0.77679 0.87337 1.00494 0.81107 0.18763 0.16424 0.21585 1.17439 0.81387 0.75635 0.36322 0.86010 0.92209 0.79777 -0.31674 -0.08499 0.19811 1.17437 0.81399 0.75736 0.32448 0.85654 0.93658 0.80067 -0.33722 -0.18132 0.21094 1.17430 0.81392 0.75493 0.41236 0.91574 0.88604 0.82076 -0.13106 -0.18659 0.19982 1.17438 0.81384 0.75360 0.61439 0.90385 0.96271 0.74256 0.10743 0.22724 0.21177 1.17438 0.81397 0.75489 0.56432 0.91824 0.95285 0.74584 0.03273 0.16692 0.22418 1.17440 0.81399 0.75808 0.55410 0.93450 0.93317 0.73854 0.09163 0.07549 0.20920 1.17481 0.81368 0.69473 1.16929 0.88306 0.74369 0.75569 0.16482 0.24136 0.19852 1.17482 0.81367 0.69750 1.15419 0.88900 0.74385 0.74850 0.16654 0.24511 0.18735 1.17455 0.81361 0.78247 0.33127 0.83429 0.90842 0.79668 0.23674 0.15770 0.21291 0.50715 0.20391 0.50880 0.22380 0.51007 0.20858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl N C C C C C C C C C H H H 0.104988 0.130777 0.130641 0.107964 0.114490 0.107980 0.018278 0.515839 0.643606 0.339776 -0.511772 -0.348327 -0.283099 -0.839661 -0.820529 -0.248649 0.288945 0.267397 0.281356 0.00000 -7.81608034e-01 1.25067229e+00 -3.25204708e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9866 3.1789 -0.0083 3.7486 -146.9994 -135.2301 -133.5255 5.9971 0.0208 -0.0117 -8.4144 3.3549 5.0595 5.9971 0.0208 -0.0117 37.3549 -3.3156 -0.0390 -22.4485 -6.9082 -0.0625 14.3629 -20.0904 -0.1667 0.1379 -7291.9517 -1733.9838 -789.6438 -175.7325 13.7347 -65.3958 2.7234 12.5658 3.3090 -1488.2874 -1280.9513 -418.6639 1.0329 3.4830 -87.4572 0 -3158.7821701 8.091E-9 3.706E-5 -6.2559207,2.494292,3.7616288,4.4587186,0.0154637,-0.0086788 C01 [X(C9H3Cl6N1)] -0.781608 1.2506723 -0.003252 @ 0.000000426 0.000046334 0.000001034 0.000007453 -0.000000751 0.000012676 -0.000017756 -0.000024341 -0.000004683 -0.000008140 0.000048421 -0.000031640 0.000012400 0.000051106 -0.000003556 -0.000007523 0.000049682 0.000041030 0.000015682 -0.000043016 0.000007192 0.000079198 0.000019842 0.000029331 -0.000067508 0.000025530 -0.000002861 -0.000068335 -0.000020681 0.000033794 0.000068547 0.000000340 -0.000003749 -0.000076489 -0.000010792 -0.000020788 0.000073989 0.000011365 -0.000000023 -0.000003773 -0.000076220 -0.000001924 0.000018323 -0.000125043 -0.000004719 -0.000030829 0.000036312 -0.000046476 -0.000007679 -0.000003695 -0.000002553 0.000016518 0.000006333 -0.000001523 -0.000004501 0.000009276 -0.000000563 334.8209999999999 AuxInfo=1/0/N:13,12,11,16,10,9,8,15,14,4,5,6,1,2,3,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,16.1/rA:19ClClClClClClN1C3C3C3C3C3C3CCC2HHH/rB:;;;;;;;;s8;s9s10;s8;s9s12;s1s2s3s8;s4s5s6s9;s7s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000287019 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H3Cl6N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.8209999999999 0 1 AuxInfo=1/0/N:13,12,11,16,10,9,8,15,14,4,5,6,1,2,3,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,16.1/rA:19ClClClClClClN1C3C3C3C3C3C3CCC2HHH/rB:;;;;;;;;s8;s9s10;s8;s9s12;s1s2s3s8;s4s5s6s9;s7s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16416.inp" -scrdir="/scratch/" chk=000287019-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 000287019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000052 0.003354 0.001261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.545607e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1768.4208875951 214 468 214 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.8209999999999 AuxInfo=1/0/N:13,12,11,16,10,9,8,15,14,4,5,6,1,2,3,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,16.1/rA:19ClClClClClClN1C3C3C3C3C3C3CCC2HHH/rB:;;;;;;;;s8;s9s10;s8;s9s12;s1s2s3s8;s4s5s6s9;s7s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.005249 0.000000 3.005245 3.038825 0.000000 7.439341 7.998554 7.401284 0.000000 8.162592 7.558973 7.559168 3.017625 0.000000 7.439190 7.400938 7.998573 3.027674 3.017574 0.000000 5.712317 3.674031 3.677829 7.200088 5.862932 7.198062 0.000000 2.838374 2.794333 2.794340 5.304496 5.436911 5.304414 3.663530 0.000000 5.405174 5.337174 5.337312 2.787489 2.831849 2.787432 4.835818 2.865097 0.000000 4.200655 3.300365 3.301711 5.031401 4.475362 5.030479 2.633886 1.432148 2.461819 0.000000 5.298227 4.599743 4.600795 3.896599 3.065118 3.895432 3.460874 2.472026 1.408704 1.419923 0.000000 3.036204 3.888420 3.887541 4.519965 5.277432 4.520693 4.970234 1.414547 2.450962 2.440024 2.809674 0.000000 4.427318 5.030407 5.029762 3.232934 4.163773 3.234050 5.447426 2.460950 1.417290 2.822691 2.432427 1.405529 0.000000 1.870744 1.870927 1.870998 6.754223 6.903414 6.754063 3.846135 1.520611 4.385708 2.566864 3.868688 2.558670 3.857020 0.000000 6.844076 6.794141 6.794312 1.877087 1.859648 1.877059 5.976753 4.380437 1.516085 3.868360 2.566000 3.823922 2.522787 5.900959 0.000000 4.864396 3.204575 3.207764 6.201866 5.163216 6.200145 1.195069 2.533039 3.740631 1.441481 2.429186 3.791733 4.261491 3.009607 4.993459 0.000000 6.289620 5.254642 5.256276 4.190403 2.566559 4.188463 3.338908 3.451928 2.176025 2.166517 1.092224 3.901745 3.429593 4.731823 2.798585 2.600585 0.000000 2.496745 4.141919 4.140364 5.157827 6.260580 5.159021 5.832700 2.169206 3.432979 3.432767 3.901124 1.091549 2.158811 2.760891 4.681236 4.691671 4.993249 0.000000 4.953753 5.925020 5.923963 3.007046 4.547738 3.009318 6.540493 3.443978 2.180483 3.916596 3.426950 2.165002 1.093959 4.723060 2.716724 5.355369 4.340616 2.475750 0.000000 C9H3Cl6N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.8209999999999 AuxInfo=1/0/N:13,12,11,16,10,9,8,15,14,4,5,6,1,2,3,7/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,16.1/rA:19ClClClClClClN1C3C3C3C3C3C3CCC2HHH/rB:;;;;;;;;s8;s9s10;s8;s9s12;s1s2s3s8;s4s5s6s9;s7s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.5244299 0.1468391 0.1343406 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= 8001 NPrTT= 37467 LenC2= 6465 LenP2D= 19437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 199 199 199 202 202 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3158.56108471437 -3158.11009157637 0.450993138004 -3158.70900426387 -0.598912687503 -3158.68238193994 0.026622323933 -3158.74251809072 -0.060136150786 -3158.77846420425 -0.035946113528 -3158.78132835318 -0.002864148926 -3158.78188227860 -0.000553925420 -3158.78207867791 -0.000196399313 -3158.78209071542 -0.000012037512 -3158.78209373800 -0.000003022579 -3158.78220699601 -0.000113258006 -3158.78220736641 -0.000000370398 -3158.78220696664 0.000000399767 -3158.78220748882 -0.000000522180 -3158.78220751882 -0.000000030001 -3158.78220752370 -0.000000004877 -3158.78220752401 -0.000000000310 -3158.78220752399 0.000000000014 -3158.78220752393 0.000000000060 -3158.78220752 20 3.149017767542e+03 -1.102084245073e+04 2.944621588071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754479. IVT= 158884 IEndB= 158884 NGot= 402653184 MDV= 137867786 LenX= 137867786 LenY= 137821549 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269601799. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.81D-14 1.67D-09 XBig12= 4.24D+02 1.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.81D-14 1.67D-09 XBig12= 1.30D+02 2.14D+00. 57 vectors produced by pass 2 Test12= 1.81D-14 1.67D-09 XBig12= 1.17D+00 1.62D-01. 57 vectors produced by pass 3 Test12= 1.81D-14 1.67D-09 XBig12= 3.37D-03 1.23D-02. 57 vectors produced by pass 4 Test12= 1.81D-14 1.67D-09 XBig12= 2.43D-06 2.02D-04. 25 vectors produced by pass 5 Test12= 1.81D-14 1.67D-09 XBig12= 7.47D-10 3.83D-06. 3 vectors produced by pass 6 Test12= 1.81D-14 1.67D-09 XBig12= 1.23D-13 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 313 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.409 -13.891 177.796 0.008 -0.006 114.638 334.718 -47.665 409.479 0.025 -0.014 224.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079S 2018-04-15T21:12:30.000+02:00 -100.74808 -100.74464 -100.74204 -100.74203 -100.73914 -100.73913 -14.04210 -10.10862 -10.10744 -10.00020 -9.99746 -9.99047 -9.97479 -9.97250 -9.96864 -9.96613 -9.22691 -9.22349 -9.22068 -9.22066 -9.21775 -9.21773 -7.05355 -7.05012 -7.04738 -7.04737 -7.04455 -7.04453 -7.03849 -7.03842 -7.03513 -7.03498 -7.03246 -7.03246 -7.03213 -7.03212 -7.02937 -7.02936 -7.02924 -7.02923 -0.89102 -0.88413 -0.86197 -0.83540 -0.78809 -0.78393 -0.78109 -0.77913 -0.75902 -0.74826 -0.66739 -0.63468 -0.59933 -0.58038 -0.52372 -0.49711 -0.49132 -0.46732 -0.45508 -0.45010 -0.44310 -0.43923 -0.42330 -0.40045 -0.39576 -0.37217 -0.34825 -0.33420 -0.32599 -0.32535 -0.32463 -0.32298 -0.31400 -0.31339 -0.30999 -0.30731 -0.29872 -0.29489 -0.29064 -0.28669 -0.28380 -0.27988 -0.26939 -0.14119 -0.11470 -0.11104 -0.10732 -0.07508 -0.07246 -0.07206 -0.03782 -0.02748 0.00960 0.05211 0.07975 0.09689 0.10563 0.12242 0.13248 0.13987 0.17225 0.19993 0.22199 0.22235 0.23518 0.25109 0.25250 0.27290 0.27475 0.27826 0.30772 0.30884 0.31301 0.32522 0.33124 0.33744 0.33781 0.35291 0.36366 0.37241 0.37577 0.38560 0.40610 0.42281 0.42463 0.43730 0.45482 0.50048 0.50812 0.53413 0.53768 0.56233 0.56718 0.58320 0.58557 0.58697 0.59738 0.60211 0.60688 0.62479 0.63582 0.65526 0.66911 0.68062 0.68717 0.69906 0.70909 0.71329 0.71522 0.72211 0.73059 0.73615 0.74601 0.77766 0.82141 0.82382 0.86502 0.89848 0.90323 0.90582 0.91774 0.95112 0.95137 0.96954 1.00169 1.04040 1.05256 1.05853 1.10948 1.12004 1.20937 1.30375 1.33815 1.41592 5.82653 5.83449 5.83607 5.84704 5.85707 5.86265 5.86793 5.87102 5.87362 5.87771 5.87941 5.87948 5.88315 5.88592 5.88935 5.89517 5.90444 5.91632 8.56657 8.63565 8.65852 8.68387 8.70820 8.73135 22.22275 22.42476 22.47340 22.53108 22.55439 22.59524 22.63446 22.67002 22.72893 31.46655 217.44228 217.51829 217.53686 217.56236 217.59875 217.61971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl N C C C C C C C C C H H H 0.104996 0.130789 0.130660 0.107973 0.114479 0.107992 0.018278 0.515865 0.643529 0.339606 -0.511635 -0.348168 -0.283154 -0.839675 -0.820523 -0.248663 0.288921 0.267375 0.281354 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 Cl Cl Cl Cl Cl Cl N C C C C C C C C C 0.104996 0.130789 0.130660 0.107973 0.114479 0.107992 0.018278 0.515865 0.643529 0.339606 -0.222715 -0.080793 -0.001800 -0.839675 -0.820523 -0.248663 0.00000 6.83081705e-01 -1.30709470e+00 2.44050837e-04 2.03409173e+02 -1.38908189e+01 1.77796220e+02 7.74188844e-03 -5.56975457e-03 1.14637784e+02 -2.7608 -0.0020 0.0011 0.0027 6.6148 9.4312 13.0488 38.2141 48.1220 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 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