Gaussian 09 GINC-KIMIK2074 CBGUSER 000267213 EM64L-G09RevD.01 2-Mar-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 262.04290319999984 0 1 AuxInfo=1/0/N:16,11,13,12,14,17,15,6,8,7,10,5,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:22ClClFO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s6;s4s7s8;s3s5;s6;s7;s8;s10;s1s12s14;s11;s2s13s16;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26218.inp" -scrdir="/scratch/" chk=000267213.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 000267213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 16 16 15 17 10 9 6 7 10 8 11 9 12 9 13 14 16 18 15 19 17 20 15 21 17 22 1.7184 1.7211 1.33 1.2001 1.474 1.4313 1.3858 1.4322 1.3844 1.5162 1.3768 1.5036 1.379 1.4118 1.4109 1.0892 1.4145 1.093 1.4115 1.0924 1.3887 1.093 1.3909 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 7 5 5 8 5 5 9 6 6 9 4 4 7 3 3 5 6 6 16 7 7 15 8 8 17 10 10 15 1 1 12 11 11 17 2 2 13 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 5 14 14 16 18 18 15 19 19 17 20 20 15 21 21 12 14 14 17 22 22 13 16 16 108.8906 133.1456 117.9637 108.244 131.3127 120.4433 108.881 122.39 128.729 109.6092 121.5808 128.81 127.1885 128.4364 104.3751 120.4746 118.0158 121.5096 118.5181 121.8695 119.6124 117.2968 121.6251 121.0781 116.9151 121.7956 121.2893 118.1996 120.656 121.1444 118.2906 119.0691 122.6403 120.042 119.5907 120.3673 118.2971 119.2022 122.5007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 3 3 5 5 6 6 18 18 7 7 19 19 8 8 20 20 10 10 21 21 11 11 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 8 11 8 11 9 12 9 12 3 14 3 14 9 13 9 13 16 18 16 18 4 8 4 8 15 19 15 19 4 7 4 7 17 20 17 20 15 21 15 21 17 22 17 22 1 14 1 14 2 16 2 16 1 12 1 12 2 13 2 13 -0.0006 -179.9992 179.9973 -0.0013 -0.0005 179.9969 -179.9988 -0.0014 0.0066 -179.9956 -179.9956 0.0022 0.0015 -179.9963 -179.9997 0.0025 179.9938 -0.007 -0.0047 179.9945 -179.992 0.0013 0.0108 -179.9959 -0.0009 179.9973 179.9959 -0.0059 179.9915 -0.0017 -0.011 179.9958 0.0014 -179.9974 -179.9959 0.0053 179.9971 -0.0018 -0.0007 -179.9996 0.003 -179.9979 -179.9962 0.0029 -179.9994 0.0025 0.0024 -179.9957 179.9981 -0.0031 -0.0032 179.9957 -179.9998 -0.0017 -0.0009 179.9972 179.9998 0.0009 0.0007 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 7260 NPrTT= 36955 LenC2= 6273 LenP2D= 20996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00635 0.01202 0.01457 0.01599 0.01676 0.01714 0.01804 0.02012 0.02023 0.02071 0.02077 0.02084 0.02086 0.02124 0.02135 0.02184 0.02185 0.02212 0.02221 0.14573 0.16000 0.16000 0.16002 0.16033 0.17997 0.22473 0.23532 0.23631 0.24582 0.24944 0.25000 0.25000 0.25000 0.25001 0.25031 0.25089 0.28524 0.30531 0.31617 0.33631 0.34472 0.34476 0.34542 0.34547 0.34661 0.34915 0.36184 0.38627 0.41150 0.41294 0.42978 0.43905 0.45977 0.46250 0.47015 0.47207 0.48758 0.49899 0.54584 1.01262 RFO step: Lambda=-5.01041531D-06. 1 2 0.00078957 0.00000053 0.00000049 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.43087 3.43740 2.65782 2.37926 2.79900 2.69684 2.64312 2.69835 2.65860 2.85670 2.64775 2.84454 2.64903 2.66732 2.68349 2.06635 2.67579 2.06575 2.67155 2.06713 2.66415 2.06581 2.66799 2.06756 1.90666 2.32565 2.05087 1.88566 2.30275 2.09478 1.89199 2.14654 2.24466 1.90763 2.13240 2.24316 2.21788 2.23246 1.83284 2.09366 2.06209 2.12743 2.06956 2.12006 2.09357 2.04170 2.11476 2.12672 2.03990 2.11538 2.12791 2.06631 2.09385 2.12303 2.08033 2.06934 2.13352 2.09676 2.09771 2.08872 2.07572 2.07449 2.13298 0.00000 3.14156 -3.14156 0.00001 0.00006 -3.14155 -3.14156 0.00001 -0.00004 3.14154 3.14159 -0.00001 -0.00006 3.14155 3.14156 -0.00002 -3.14155 0.00005 0.00001 -3.14158 -3.14148 -0.00009 0.00013 3.14152 -0.00001 -3.14159 3.14157 -0.00001 3.14148 0.00009 -0.00012 -3.14151 0.00001 3.14159 -3.14157 0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 -0.00001 3.14159 0.00000 -0.00002 3.14157 -3.14159 0.00000 0.00002 -3.14157 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -0.00020 -0.00010 0.00020 -0.00105 -0.00005 0.00037 -0.00034 0.00013 -0.00031 -0.00011 -0.00007 -0.00019 0.00004 0.00002 0.00003 -0.00003 -0.00028 -0.00004 -0.00020 -0.00008 -0.00011 -0.00014 -0.00035 -0.00009 -0.00011 0.00017 -0.00006 -0.00001 -0.00020 0.00021 0.00002 -0.00015 0.00012 0.00008 -0.00019 0.00011 0.00000 -0.00002 0.00002 -0.00026 -0.00002 0.00027 -0.00005 -0.00008 0.00013 -0.00006 -0.00004 0.00009 -0.00018 0.00001 0.00016 -0.00038 0.00033 0.00005 -0.00016 -0.00021 0.00037 -0.00019 0.00014 0.00005 -0.00011 -0.00028 0.00040 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 0.00000 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 0.00131 0.00138 0.00131 0.00057 0.00000 0.00008 -0.00020 -0.00004 -0.00003 -0.00066 0.00029 -0.00061 0.00026 -0.00028 -0.00013 -0.00009 -0.00066 -0.00013 -0.00062 -0.00017 -0.00007 -0.00020 -0.00022 -0.00014 -0.00005 0.00041 -0.00037 -0.00009 -0.00009 0.00018 -0.00016 0.00003 0.00013 -0.00010 0.00008 0.00002 -0.00015 -0.00024 0.00039 -0.00064 -0.00014 0.00079 -0.00010 -0.00024 0.00034 -0.00043 -0.00017 0.00060 -0.00072 -0.00004 0.00075 -0.00099 0.00069 0.00031 -0.00020 -0.00077 0.00097 -0.00046 0.00047 -0.00001 -0.00023 -0.00080 0.00103 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00122 -0.00097 -0.00040 -0.00136 -0.00009 0.00095 -0.00055 0.00037 -0.00057 0.00014 -0.00029 -0.00018 -0.00001 0.00029 0.00022 0.00000 -0.00018 -0.00002 0.00003 -0.00012 -0.00012 -0.00030 -0.00056 -0.00018 -0.00036 0.00029 0.00006 0.00004 -0.00084 0.00080 0.00024 -0.00059 0.00034 0.00033 -0.00074 0.00042 0.00014 0.00011 -0.00025 -0.00066 0.00002 0.00065 -0.00015 -0.00042 0.00057 0.00011 -0.00022 0.00011 -0.00020 -0.00013 0.00033 -0.00103 0.00128 -0.00026 -0.00048 -0.00032 0.00080 -0.00057 0.00045 0.00012 -0.00026 -0.00060 0.00086 0.00000 0.00014 -0.00014 0.00000 -0.00027 -0.00017 -0.00016 -0.00006 0.00012 0.00017 -0.00003 0.00003 0.00027 0.00019 0.00016 0.00007 -0.00017 -0.00013 -0.00003 0.00002 -0.00071 0.00042 -0.00082 0.00031 0.00005 -0.00002 0.00017 0.00010 0.00072 -0.00043 0.00082 -0.00033 -0.00006 0.00001 -0.00017 -0.00009 0.00007 0.00004 0.00001 -0.00002 -0.00002 0.00002 -0.00006 -0.00002 -0.00002 0.00000 0.00005 0.00007 0.00002 0.00001 -0.00005 -0.00006 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00008 0.00041 0.00091 -0.00079 -0.00009 0.00103 -0.00075 0.00033 -0.00060 -0.00052 0.00000 -0.00079 0.00026 0.00000 0.00010 -0.00009 -0.00084 -0.00015 -0.00059 -0.00029 -0.00019 -0.00050 -0.00077 -0.00031 -0.00040 0.00071 -0.00030 -0.00005 -0.00093 0.00098 0.00008 -0.00056 0.00048 0.00023 -0.00067 0.00044 -0.00001 -0.00013 0.00014 -0.00131 -0.00013 0.00144 -0.00025 -0.00066 0.00092 -0.00032 -0.00039 0.00071 -0.00092 -0.00017 0.00109 -0.00202 0.00197 0.00005 -0.00068 -0.00109 0.00177 -0.00103 0.00092 0.00011 -0.00049 -0.00140 0.00189 0.00000 0.00013 -0.00013 0.00000 -0.00026 -0.00016 -0.00016 -0.00006 0.00011 0.00016 -0.00003 0.00003 0.00027 0.00018 0.00016 0.00007 -0.00017 -0.00013 -0.00003 0.00002 -0.00069 0.00041 -0.00080 0.00030 0.00004 -0.00002 0.00017 0.00010 0.00070 -0.00042 0.00079 -0.00032 -0.00006 0.00001 -0.00016 -0.00009 0.00007 0.00004 0.00001 -0.00001 -0.00002 0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00005 0.00007 0.00002 0.00001 -0.00005 -0.00006 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 3.43096 3.43781 2.65872 2.37847 2.79891 2.69787 2.64237 2.69868 2.65801 2.85618 2.64775 2.84375 2.64929 2.66733 2.68358 2.06625 2.67495 2.06560 2.67095 2.06684 2.66396 2.06532 2.66722 2.06725 1.90626 2.32635 2.05057 1.88561 2.30182 2.09575 1.89207 2.14598 2.24514 1.90785 2.13173 2.24360 2.21787 2.23234 1.83298 2.09235 2.06197 2.12887 2.06930 2.11939 2.09449 2.04138 2.11437 2.12744 2.03899 2.11521 2.12899 2.06429 2.09582 2.12308 2.07965 2.06825 2.13528 2.09573 2.09863 2.08883 2.07523 2.07309 2.13487 0.00000 -3.14149 3.14150 0.00001 -0.00021 3.14147 3.14146 -0.00004 0.00007 -3.14148 3.14156 0.00001 0.00021 -3.14146 -3.14147 0.00005 3.14147 -0.00008 -0.00001 -3.14156 3.14101 0.00032 -0.00067 -3.14136 0.00004 3.14158 -3.14145 0.00009 -3.14101 -0.00033 0.00067 3.14135 -0.00004 -3.14158 3.14145 -0.00009 -3.14153 0.00004 0.00002 3.14158 -0.00002 -3.14158 3.14153 -0.00003 3.14157 0.00000 0.00003 -3.14154 -3.14156 0.00001 -0.00003 3.14155 -3.14159 -0.00002 0.00002 -3.14159 -3.14159 0.00002 -0.00003 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001054 0.000160 0.003367 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.531094e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 16 16 15 17 10 9 6 7 10 8 11 9 12 9 13 14 16 18 15 19 17 20 15 21 17 22 1.8155 1.819 1.4065 1.2591 1.4812 1.4271 1.3987 1.4279 1.4069 1.5117 1.4011 1.5053 1.4018 1.4115 1.42 1.0935 1.416 1.0931 1.4137 1.0939 1.4098 1.0932 1.4118 1.0941 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 7 5 5 8 5 5 9 6 6 9 4 4 7 3 3 5 6 6 16 7 7 15 8 8 17 10 10 15 1 1 12 11 11 17 2 2 13 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 5 14 14 16 18 18 15 19 19 17 20 20 15 21 21 12 14 14 17 22 22 13 16 16 109.2438 133.2498 117.5064 108.0404 131.9377 120.0219 108.4029 122.9875 128.6096 109.2989 122.1774 128.5237 127.0751 127.9108 105.014 119.9577 118.1493 121.893 118.5769 121.4703 119.9528 116.9811 121.1666 121.8523 116.8779 121.2021 121.92 118.3906 119.9687 121.6407 119.1944 118.5642 122.2414 120.1354 120.1897 119.6749 118.9301 118.8593 122.2105 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 3 3 5 5 6 6 18 18 7 7 19 19 8 8 20 20 10 10 21 21 11 11 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 8 11 8 11 9 12 9 12 3 14 3 14 9 13 9 13 16 18 16 18 4 8 4 8 15 19 15 19 4 7 4 7 17 20 17 20 15 21 15 21 17 22 17 22 1 14 1 14 2 16 2 16 1 12 1 12 2 13 2 0.0 -180.0017 180.002 0.0003 0.0033 180.0025 180.0016 0.0008 -0.0022 -180.0028 179.9999 -0.0006 -0.0032 -180.0027 -180.0018 -0.0013 180.0026 0.0027 0.0008 -179.9991 180.0063 -0.0051 0.0072 -180.0042 -0.0005 180.0004 -180.0014 -0.0005 -180.0064 0.0051 -0.007 180.0045 0.0008 -180.0003 180.0014 0.0003 -180.0004 -0.0002 0.0001 180.0003 0.0001 -180.0004 180.0 -0.0005 179.9997 -0.0001 -0.0012 -180.001 -179.9998 0.0001 0.0013 180.0012 -179.9995 0.0003 0.0002 -180.0 -180.0007 -0.0006 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.04290319999984 AuxInfo=1/0/N:16,11,13,12,14,17,15,6,8,7,10,5,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:22ClClFO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s6;s4s7s8;s3s5;s6;s7;s8;s10;s1s12s14;s11;s2s13s16;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.263983 0.000000 5.033124 7.204559 0.000000 5.706617 5.724300 5.913671 0.000000 4.511003 5.937710 2.357650 3.557194 0.000000 5.958599 4.489283 3.069089 3.563033 1.474016 0.000000 3.958602 6.335816 3.642866 2.437018 1.431262 2.363751 0.000000 6.337950 3.958155 4.418976 2.438221 2.354920 1.432178 2.385776 0.000000 5.302450 5.293484 4.753370 1.200142 2.398325 2.399484 1.516224 1.503647 0.000000 3.987214 7.086578 1.329956 4.794499 1.385765 2.624272 2.414318 3.722907 3.698913 0.000000 7.085005 4.005562 3.212550 4.819570 2.604541 1.384407 3.723107 2.444779 3.711124 3.335743 0.000000 2.693969 7.695761 4.149011 3.105282 2.460778 3.679818 1.376838 3.737898 2.608980 2.819275 4.993081 0.000000 7.700168 2.694022 5.517693 3.116884 3.670361 2.453844 3.741640 1.378997 2.600328 4.997234 2.855879 5.066376 0.000000 2.683312 8.361763 2.350736 5.200118 2.441033 3.873199 2.795435 4.737115 4.295718 1.411824 4.728834 2.459306 6.089527 0.000000 1.718371 8.593605 3.605725 4.492386 2.792632 4.243692 2.383835 4.709722 3.846815 2.403063 5.372246 1.414475 6.085979 1.388709 0.000000 8.343695 2.689399 4.608383 5.193682 3.833468 2.402568 4.711929 2.783689 4.270227 4.720019 1.410899 6.062572 2.457021 6.094295 6.625495 0.000000 8.588430 1.721091 5.558095 4.497909 4.219259 2.768248 4.700361 2.378283 3.830143 5.371512 2.427003 6.074230 1.411515 6.640710 6.902601 1.390947 0.000000 7.162968 4.856342 2.653335 5.726791 2.938232 2.166836 4.271155 3.445923 4.565699 3.204868 1.089185 5.398007 3.944932 4.607396 5.500301 2.166945 3.409585 0.000000 2.852066 8.192787 5.241876 2.966442 3.457822 4.521568 2.160652 4.284224 2.909502 3.912216 5.883550 1.092968 5.504773 3.445773 2.188927 6.835688 6.662499 6.385564 0.000000 8.200237 2.854663 6.519959 2.987680 4.516725 3.454122 4.294572 2.163866 2.907148 5.886632 3.948213 5.511053 1.092375 6.865047 6.678403 3.445291 2.187981 5.037206 5.752274 0.000000 2.845831 9.267358 2.604329 6.287560 3.428644 4.792368 3.888376 5.767520 5.387285 2.182057 5.476304 3.450163 7.098902 1.092959 2.166352 6.877318 7.550545 5.167856 4.348361 7.913607 0.000000 9.251421 2.838626 5.128330 6.280094 4.754493 3.392833 5.742779 3.875878 5.361497 5.472879 2.169280 7.072641 3.442049 6.878239 7.536430 1.092301 2.159635 2.488479 7.884856 4.340899 7.566092 0.000000 0.9831565 0.1873233 0.1573441 -10.01262 -9.98914 -9.98125 -9.94932 -9.94780 -9.94675 -9.94259 -9.94170 -9.94085 -9.93990 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22404 0.97448 1.00967 1.08995 0.92510 1.78428 1.80244 1.80220 0.22814 0.22678 0.22751 0.69606 0.92591 0.91484 0.54037 0.91384 0.95536 0.74382 1.22404 0.97444 1.00971 1.08913 0.92358 1.78360 1.80316 1.80220 0.22821 0.22679 0.22756 0.68722 0.93430 0.91434 0.52812 0.93340 0.95805 1.13091 0.86136 1.02396 0.90600 1.41600 1.14191 1.39116 0.48139 0.31605 0.49110 1.13245 0.85918 0.97753 0.83821 1.34766 1.10333 0.95199 0.38363 0.17852 0.32622 1.17424 0.81375 0.74797 0.44994 0.91749 0.92406 0.80703 -0.04226 -0.04913 0.23893 1.17430 0.81374 0.75471 0.42432 0.90578 0.93599 0.78280 -0.13674 -0.21881 0.21398 1.17433 0.81369 0.75262 0.46501 0.93176 0.90535 0.78231 -0.06149 -0.26180 0.23261 1.17430 0.81370 0.75117 0.45766 0.92984 0.90929 0.78990 -0.06147 -0.22568 0.23355 1.17453 0.81360 0.79239 0.30296 0.93143 0.88916 0.69384 0.43147 0.10060 0.15940 1.17437 0.81383 0.78023 0.26254 0.96737 0.72557 0.85046 -0.07163 0.03436 0.17833 1.17433 0.81400 0.75169 0.55587 0.91845 0.95945 0.75744 0.06478 0.17609 0.22529 1.17431 0.81394 0.74832 0.57944 0.92151 0.95442 0.76455 0.07409 0.20153 0.19577 1.17433 0.81391 0.75067 0.57952 0.93051 0.95135 0.75206 0.05771 0.18594 0.19560 1.17430 0.81406 0.74890 0.53816 0.92190 0.93066 0.79539 0.11282 0.08866 0.23190 1.17437 0.81395 0.75501 0.59308 0.81350 0.95250 0.83316 -0.05831 -0.01762 0.25390 1.17437 0.81404 0.75523 0.51153 0.93576 0.92516 0.76002 0.06212 0.03589 0.21969 1.17437 0.81395 0.75411 0.60663 0.80280 0.96119 0.83519 -0.05419 0.01444 0.25438 0.51466 0.20702 0.50807 0.19096 0.50898 0.19174 0.50542 0.21204 0.51196 0.22676 -0.3154 2.5588 0.0003 2.5782 -109.6558 -112.2479 -110.6781 1.5741 0.0000 -0.0004 1.2048 -1.3874 0.1825 1.5741 0.0000 -0.0004 -22.1766 50.6001 -0.0432 4.4473 22.7140 -0.0155 -3.8533 3.9565 -0.0084 0.0004 -6522.5316 -1352.5845 -116.0960 -79.8151 -0.0999 -8.2170 -0.0527 -0.0961 -0.0418 -1162.4500 -1108.4717 -230.0533 0.0021 -0.0245 -21.9503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.04290319999984 AuxInfo=1/0/N:16,11,13,12,14,17,15,6,8,7,10,5,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:22ClClFO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s6;s4s7s8;s3s5;s6;s7;s8;s10;s1s12s14;s11;s2s13s16;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.523338 0.000000 5.194329 7.362584 0.000000 5.839045 5.844198 6.029351 0.000000 4.636690 6.074430 2.428804 3.601186 0.000000 6.092963 4.620677 3.119005 3.612088 1.481166 0.000000 4.081202 6.468108 3.713504 2.483006 1.427104 2.371462 0.000000 6.469074 4.080281 4.470779 2.485958 2.354297 1.427903 2.393748 0.000000 5.419076 5.410491 4.809032 1.259051 2.384117 2.392790 1.511702 1.505264 0.000000 4.091608 7.238844 1.406455 4.846158 1.398680 2.643691 2.415923 3.735222 3.695887 0.000000 7.241924 4.120133 3.252729 4.884353 2.637889 1.406872 3.754072 2.455281 3.725106 3.379872 0.000000 2.794463 7.848843 4.242958 3.146350 2.485382 3.714309 1.401127 3.768564 2.625226 2.836686 5.051873 0.000000 7.850816 2.792003 5.588566 3.153661 3.696829 2.477072 3.769616 1.401806 2.619040 5.037736 2.878500 5.114126 0.000000 2.780544 8.514204 2.417338 5.251451 2.456561 3.894472 2.804331 4.753823 4.299616 1.411487 4.773407 2.474362 6.131695 0.000000 1.815540 8.753814 3.699873 4.536153 2.821286 4.279633 2.401735 4.738370 3.858777 2.423262 5.434313 1.415966 6.136021 1.409810 0.000000 8.506351 2.789462 4.656010 5.252419 3.870272 2.430445 4.746477 2.800576 4.289403 4.770829 1.420041 6.123699 2.473804 6.145254 6.690814 0.000000 8.751042 1.818993 5.627885 4.540236 4.257855 2.801845 4.734980 2.399071 3.849452 5.426451 2.454155 6.131874 1.413721 6.695223 6.965712 1.411840 0.000000 7.316012 4.971739 2.674921 5.794609 2.972436 2.186590 4.301180 3.457169 4.578883 3.250659 1.093463 5.456761 3.971883 4.652636 5.564226 2.182367 3.443351 0.000000 2.952317 8.325153 5.336103 2.983766 3.475042 4.545822 2.177948 4.304392 2.920549 3.929803 5.931979 1.093146 5.536756 3.468909 2.198553 6.883791 6.703263 6.436209 0.000000 8.329298 2.947670 6.587335 2.994126 4.530595 3.470549 4.307412 2.179546 2.916095 5.914768 3.972366 5.538563 1.093880 6.892788 6.708916 3.469916 2.197839 5.065761 5.762452 0.000000 2.927633 9.412572 2.637418 6.340100 3.439124 4.806059 3.897475 5.779079 5.390439 2.174600 5.509617 3.468447 7.135916 1.093180 2.190794 6.918675 7.598529 5.200585 4.379602 7.938170 0.000000 9.423502 2.903441 5.179729 6.338716 4.800944 3.426955 5.783172 3.894449 5.382822 5.537150 2.185442 7.141121 3.454962 6.941942 7.612742 1.094106 2.172523 2.516180 7.939150 4.362551 7.621078 0.000000 0.9557612 0.1800667 0.1515201 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 7260 NPrTT= 36955 LenC2= 6243 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.23D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1592.30906743133 -1592.32399354473 -0.014926113399 -1592.49018207707 -0.166188532341 -1592.44577630884 0.044405768233 -1592.55085846860 -0.105082159765 -1592.55523517868 -0.004376710081 -1592.55573854957 -0.000503370890 -1592.55592586263 -0.000187313058 -1592.55593396366 -0.000008101033 -1592.55593497231 -0.000001008649 -1592.55598336247 -0.000048390155 -1592.55598355705 -0.000000194587 -1592.55598332446 0.000000232593 -1592.55598366067 -0.000000336204 -1592.55598367231 -0.000000011642 -1592.55598367247 -0.000000000161 -1592.55598367257 -0.000000000100 -1592.55598367257 0.000000000002 -1592.55598367257 -0.000000000005 -1592.55598367 19 1.587876612441e+03 -6.314364354548e+03 1.855230795934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 402653184 MDV= 216146520 LenX= 216146520 LenY= 216107663 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24069284e-01 1.00670765e+00 1.04179469e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.046024494 -0.011422011 0.000001144 0.046508162 -0.007393750 0.000004536 0.015404052 0.058191326 0.000003114 0.003243371 -0.088035171 -0.000009384 0.004056343 -0.013736506 -0.000001157 -0.010129163 -0.012586608 -0.000002047 0.014078161 0.008527360 0.000007757 -0.012659329 0.007570579 0.000006662 -0.005400066 0.083401292 -0.000001779 -0.018151335 -0.041509032 -0.000003766 0.004416788 0.012501498 0.000000546 -0.009688804 -0.006767849 -0.000002409 0.008300789 -0.004197351 -0.000001913 0.004587162 0.009148384 0.000000771 0.026023205 -0.003729688 -0.000004086 -0.002245153 0.013096566 -0.000001256 -0.023985677 -0.005015111 -0.000004717 -0.001463680 0.002554450 0.000002744 0.000039562 -0.000524710 0.000002415 0.000226998 -0.001213917 0.000002188 0.001023148 0.001080579 0.000000607 0.001839960 0.000059668 0.000000029 0.088035171 0.020535860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1592.57496360322 -1592.57500551255 -0.000041909329 -1592.57497470911 0.000030803434 -1592.57503830197 -0.000063592857 -1592.57504153857 -0.000003236595 -1592.57504159984 -0.000000061278 -1592.57504163038 -0.000000030537 -1592.57504163129 -0.000000000911 -1592.57504163159 -0.000000000298 -1592.57504163163 -0.000000000038 -1592.57504163161 0.000000000022 -1592.57504163 11 1.586821839043e+03 -6.269266378925e+03 1.833270370039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 402653184 MDV= 216146520 LenX= 216146520 LenY= 216107663 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97483 1.00995 1.09209 0.92807 1.78263 1.80225 1.80243 0.22879 0.22712 0.22776 0.66824 0.91953 0.91463 0.57389 0.93448 0.97146 0.74384 1.22401 0.97477 1.01003 1.09098 0.92662 1.78209 1.80291 1.80239 0.22886 0.22714 0.22781 0.66103 0.92713 0.91351 0.56548 0.95177 0.97420 1.13099 0.86131 1.02656 0.91682 1.40761 1.11297 1.39453 0.49101 0.34669 0.50350 1.13256 0.85909 0.98199 0.86394 1.34783 1.06297 0.94406 0.40033 0.20403 0.33903 1.17427 0.81375 0.74931 0.45711 0.91558 0.92053 0.79957 -0.06807 -0.07464 0.23514 1.17433 0.81376 0.75373 0.44281 0.89915 0.93267 0.78003 -0.14270 -0.21201 0.21482 1.17434 0.81372 0.75172 0.47812 0.92244 0.90202 0.78699 -0.04985 -0.26516 0.23526 1.17432 0.81374 0.75008 0.47340 0.92017 0.90681 0.79140 -0.05518 -0.23089 0.23627 1.17460 0.81364 0.79028 0.34671 0.92132 0.87216 0.68198 0.43888 0.08580 0.17396 1.17448 0.81382 0.77609 0.33591 0.95513 0.69694 0.84559 -0.06846 0.02707 0.18753 1.17437 0.81402 0.75247 0.56609 0.90862 0.95481 0.75174 0.06405 0.17765 0.22590 1.17434 0.81396 0.75053 0.58414 0.90851 0.95943 0.75604 0.08016 0.19649 0.19536 1.17436 0.81394 0.75232 0.58531 0.91754 0.95527 0.74606 0.06058 0.18135 0.19649 1.17433 0.81407 0.75129 0.54605 0.92068 0.92769 0.78517 0.10731 0.08072 0.23052 1.17449 0.81397 0.74986 0.63902 0.77497 0.93491 0.82401 -0.04970 -0.04524 0.25344 1.17441 0.81406 0.75708 0.52485 0.93106 0.92055 0.75188 0.05628 0.03544 0.22349 1.17450 0.81397 0.75011 0.64750 0.76185 0.94718 0.82284 -0.04110 -0.02041 0.25320 0.51152 0.20836 0.50638 0.18737 0.50697 0.18972 0.50383 0.20970 0.51009 0.22716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl F O C C C C C C C C C C C C C H H H H H -0.025999 -0.034583 -0.191998 -0.135832 0.077455 0.343403 0.250399 0.219899 -0.299338 0.255901 -0.389735 -0.418966 -0.383216 -0.337840 -0.069733 -0.189096 -0.109637 0.280122 0.306254 0.303317 0.286469 0.262752 0.00000 -1.34000911e-01 1.02116416e+00 1.05872376e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3406 2.5955 0.0003 2.6178 -112.2271 -113.6124 -111.3931 2.1578 0.0002 0.0000 0.1838 -1.2016 1.0178 2.1578 0.0002 0.0000 -24.4492 51.4111 -0.0276 6.0619 25.4877 -0.0074 -3.7783 4.5343 -0.0068 0.0017 -6857.8890 -1397.3044 -117.3338 -85.8192 -0.0926 -6.1866 -0.0489 -0.0914 -0.0480 -1206.8786 -1157.8155 -236.7993 -0.0047 -0.0202 -23.7674 0 -1592.5750416 6.075E-9 3.235E-4 0.1366297,-0.8933262,0.7566966,1.6042995,0.0001532,-0.0000284 C01 [X(C13H5Cl2F1O1)] -0.1340009 1.0211642 0.0001059 @ 0.000185800 0.000060080 0.000000113 -0.000089558 0.000068899 0.000000114 0.000134170 0.000166269 0.000000021 -0.000028216 0.001053731 0.000009187 0.000025311 0.000992635 -0.000000540 0.000384691 0.000159516 -0.000000511 -0.000004516 -0.000582295 0.000010089 -0.000303047 -0.000356369 0.000009612 0.000098053 -0.000819983 -0.000028562 0.000017610 -0.000975418 -0.000000895 -0.000265295 -0.000128299 -0.000000065 -0.000407203 0.000119793 0.000001700 0.000518842 -0.000061031 0.000002129 -0.000508091 0.000542831 0.000000067 0.000590285 -0.000082999 -0.000000575 0.000508307 -0.000066599 -0.000000342 -0.000721023 0.000193503 -0.000000882 -0.000086296 -0.000062344 -0.000000495 0.000073083 0.000021042 -0.000000208 -0.000096523 0.000055543 -0.000000215 0.000001219 -0.000200717 -0.000000012 -0.000027602 -0.000097788 0.000000272 262.04290319999984 AuxInfo=1/0/N:16,11,13,12,14,17,15,6,8,7,10,5,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:22ClClFO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s6;s4s7s8;s3s5;s6;s7;s8;s10;s1s12s14;s11;s2s13s16;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000267213 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C13H5Cl2FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.04290319999984 0 1 AuxInfo=1/0/N:16,11,13,12,14,17,15,6,8,7,10,5,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:22ClClFO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s6;s4s7s8;s3s5;s6;s7;s8;s10;s1s12s14;s11;s2s13s16;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8814.inp" -scrdir="/scratch/" chk=000267213-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 000267213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001057 0.000324 0.005360 0.001399 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.694427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.5991567913 196 452 196 67 67 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.04290319999984 AuxInfo=1/0/N:16,11,13,12,14,17,15,6,8,7,10,5,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:22ClClFO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s6;s4s7s8;s3s5;s6;s7;s8;s10;s1s12s14;s11;s2s13s16;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.523337 0.000000 5.194329 7.362584 0.000000 5.839045 5.844198 6.029350 0.000000 4.636689 6.074430 2.428803 3.601186 0.000000 6.092962 4.620677 3.119004 3.612088 1.481166 0.000000 4.081201 6.468108 3.713504 2.483007 1.427105 2.371462 0.000000 6.469074 4.080281 4.470778 2.485958 2.354297 1.427903 2.393749 0.000000 5.419076 5.410491 4.809031 1.259051 2.384117 2.392790 1.511702 1.505264 0.000000 4.091608 7.238843 1.406455 4.846158 1.398679 2.643690 2.415923 3.735222 3.695887 0.000000 7.241925 4.120132 3.252729 4.884353 2.637889 1.406872 3.754072 2.455281 3.725106 3.379872 0.000000 2.794463 7.848843 4.242958 3.146351 2.485382 3.714309 1.401127 3.768564 2.625227 2.836686 5.051873 0.000000 7.850817 2.792002 5.588566 3.153661 3.696830 2.477073 3.769617 1.401807 2.619040 5.037736 2.878500 5.114127 0.000000 2.780544 8.514203 2.417337 5.251452 2.456561 3.894472 2.804331 4.753823 4.299616 1.411487 4.773407 2.474362 6.131696 0.000000 1.815539 8.753814 3.699873 4.536154 2.821286 4.279634 2.401735 4.738371 3.858777 2.423262 5.434313 1.415966 6.136022 1.409810 0.000000 8.506350 2.789461 4.656009 5.252419 3.870272 2.430445 4.746476 2.800575 4.289402 4.770829 1.420041 6.123699 2.473804 6.145254 6.690813 0.000000 8.751042 1.818993 5.627885 4.540235 4.257856 2.801846 4.734981 2.399070 3.849452 5.426451 2.454155 6.131874 1.413721 6.695223 6.965713 1.411840 0.000000 7.316012 4.971739 2.674921 5.794609 2.972436 2.186590 4.301180 3.457168 4.578883 3.250660 1.093464 5.456762 3.971883 4.652636 5.564226 2.182367 3.443351 0.000000 2.952317 8.325153 5.336103 2.983766 3.475042 4.545821 2.177948 4.304392 2.920549 3.929803 5.931979 1.093146 5.536757 3.468909 2.198554 6.883790 6.703263 6.436209 0.000000 8.329298 2.947670 6.587335 2.994126 4.530596 3.470549 4.307413 2.179547 2.916096 5.914769 3.972366 5.538564 1.093880 6.892789 6.708917 3.469916 2.197838 5.065761 5.762452 0.000000 2.927633 9.412571 2.637418 6.340099 3.439123 4.806058 3.897474 5.779078 5.390438 2.174600 5.509616 3.468446 7.135916 1.093179 2.190793 6.918674 7.598529 5.200585 4.379602 7.938170 0.000000 9.423502 2.903440 5.179729 6.338716 4.800944 3.426955 5.783172 3.894449 5.382822 5.537150 2.185442 7.141121 3.454962 6.941942 7.612742 1.094106 2.172523 2.516180 7.939149 4.362551 7.621078 0.000000 C13H5Cl2FO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.04290319999984 AuxInfo=1/0/N:16,11,13,12,14,17,15,6,8,7,10,5,9,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:22ClClFO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s5;s6;s4s7s8;s3s5;s6;s7;s8;s10;s1s12s14;s11;s2s13s16;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9557613 0.1800667 0.1515201 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= 7260 NPrTT= 36955 LenC2= 6243 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.23D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1592.34912619637 -1592.25315216621 0.095974030166 -1592.43353878971 -0.180386623505 -1592.47120670305 -0.037667913339 -1592.56762906424 -0.096422361187 -1592.57262370414 -0.004994639903 -1592.57454405639 -0.001920352249 -1592.57499672054 -0.000452664148 -1592.57502653220 -0.000029811660 -1592.57502789029 -0.000001358095 -1592.57503816923 -0.000010278936 -1592.57503819464 -0.000000025412 -1592.57503814129 0.000000053347 -1592.57503844087 -0.000000299573 -1592.57503845454 -0.000000013677 -1592.57503845491 -0.000000000363 -1592.57503845493 -0.000000000021 -1592.57503845497 -0.000000000038 -1592.57503845495 0.000000000014 -1592.57503845 19 1.586821824788e+03 -6.269266349065e+03 1.833270329031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329569. IVT= 136510 IEndB= 136510 NGot= 939524096 MDV= 753017116 LenX= 753017116 LenY= 752978259 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= 19306 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190199932. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.25D-14 1.45D-09 XBig12= 9.01D+02 1.88D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.25D-14 1.45D-09 XBig12= 1.56D+02 1.91D+00. 66 vectors produced by pass 2 Test12= 1.25D-14 1.45D-09 XBig12= 1.12D+00 1.63D-01. 66 vectors produced by pass 3 Test12= 1.25D-14 1.45D-09 XBig12= 1.85D-03 5.44D-03. 64 vectors produced by pass 4 Test12= 1.25D-14 1.45D-09 XBig12= 6.08D-07 7.28D-05. 19 vectors produced by pass 5 Test12= 1.25D-14 1.45D-09 XBig12= 1.22D-10 1.36D-06. 2 vectors produced by pass 6 Test12= 1.25D-14 1.45D-09 XBig12= 3.49D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.302 4.526 164.389 0.007 0.009 57.432 580.825 8.162 415.667 0.014 0.028 84.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.700S Fri Mar 2 19:59:38 2018 -100.72746 -100.72101 -24.30696 -18.78843 -10.02844 -10.01950 -10.00240 -9.99312 -9.96221 -9.95867 -9.95784 -9.95485 -9.95352 -9.95021 -9.95002 -9.94754 -9.94642 -9.20640 -9.19998 -7.03238 -7.02584 -7.01840 -7.01788 -7.01203 -7.01152 -1.13580 -0.97966 -0.85684 -0.83676 -0.81385 -0.78271 -0.74928 -0.72361 -0.72002 -0.67613 -0.64793 -0.59735 -0.58037 -0.56374 -0.53400 -0.49876 -0.48983 -0.48158 -0.46090 -0.44106 -0.43699 -0.43267 -0.42294 -0.41629 -0.40472 -0.39961 -0.38620 -0.37397 -0.37067 -0.35983 -0.35825 -0.35441 -0.33916 -0.32939 -0.30244 -0.29207 -0.28627 -0.26855 -0.26650 -0.26376 -0.23436 -0.22666 -0.14740 -0.09558 -0.06968 -0.04163 -0.04138 -0.03167 -0.01766 0.02678 0.07440 0.08781 0.09812 0.10058 0.11671 0.12123 0.13165 0.13336 0.13998 0.16419 0.17495 0.18589 0.20522 0.21738 0.22449 0.23229 0.24457 0.24964 0.25401 0.26101 0.26830 0.27222 0.28877 0.29734 0.31136 0.31194 0.31937 0.32520 0.33163 0.34359 0.35260 0.35306 0.35698 0.36050 0.36579 0.36813 0.37734 0.38253 0.39997 0.40999 0.41524 0.42000 0.43437 0.44172 0.45247 0.46364 0.49713 0.49970 0.50357 0.51935 0.52121 0.53167 0.54685 0.55369 0.58703 0.60680 0.61534 0.62298 0.64978 0.66160 0.66934 0.67523 0.71800 0.74566 0.74754 0.75523 0.75701 0.78062 0.79222 0.80655 0.83182 0.88212 0.89188 0.89612 0.91466 0.93413 0.94378 0.96244 0.97808 1.00300 1.01760 1.04595 1.05804 1.09368 1.12158 1.12531 1.16518 1.18221 1.18878 1.21435 1.24543 1.30816 1.34997 1.39932 1.68095 1.91193 5.85209 5.85813 5.88513 5.88652 5.89043 5.89297 8.78423 8.82653 22.18457 22.39463 22.46053 22.50347 22.54116 22.58330 22.59247 22.63914 22.65969 22.68373 22.69832 22.74996 22.77392 41.52483 52.96168 217.68612 217.73491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl F O C C C C C C C C C C C C C H H H H H -0.026013 -0.034584 -0.192000 -0.135831 0.077332 0.343547 0.250402 0.219845 -0.299332 0.255915 -0.389730 -0.418974 -0.383208 -0.337841 -0.069714 -0.189107 -0.109616 0.280110 0.306256 0.303321 0.286469 0.262752 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl F O C C C C C C C C C C C C C -0.026013 -0.034584 -0.192000 -0.135831 0.077332 0.343547 0.250402 0.219845 -0.299332 0.255915 -0.109619 -0.112717 -0.079887 -0.051371 -0.069714 0.073644 -0.109616 0.00000 -1.19245199e-01 1.02299250e+00 1.06039654e-04 3.08301679e+02 4.52623403e+00 1.64388897e+02 7.00815026e-03 8.68487012e-03 5.74317841e+01 0.0003 0.0015 0.0024 1.8835 4.1473 12.5490 42.1688 89.5736 106.3218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1658 89.5721 106.3217 133.6385 152.1515 196.3139 209.6343 215.0369 240.9069 274.1301 306.1843 365.5791 371.4004 394.4451 421.6151 468.9707 472.9588 545.2929 549.1054 569.8346 574.1607 602.0066 670.0796 680.3046 706.9397 752.7947 812.7127 815.3502 843.2780 866.0918 890.1199 909.9635 934.2161 967.6154 973.6392 1009.2335 1055.2706 1071.9970 1106.0882 1163.9983 1191.1672 1218.0246 1232.8093 1268.6014 1357.8612 1359.8936 1414.7360 1430.1607 1441.1676 1472.3024 1587.6704 1592.6911 1596.5206 1614.5452 1640.0507 3159.8957 3167.7264 3176.1910 3177.7302 3184.1272 20.1573 7.7378 15.5905 11.1139 5.9243 16.1367 15.4463 6.2909 5.6255 16.4486 8.9829 7.1534 6.4277 12.9024 3.8823 4.7145 8.8580 7.6446 4.4807 4.2959 6.6652 8.2990 4.5351 7.0272 7.7260 4.7455 8.8346 3.5051 1.4072 1.5137 9.0720 1.3834 1.7451 1.3841 8.9797 7.2623 1.9566 1.6081 2.3703 2.2609 1.5334 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