Gaussian 09 GINC-KIMIK2077 CBGUSER 000037207 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.58019999999993 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,1,3,2/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/rA:22ClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s5;s6;s7;s8;s9s12;s10;s11s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17052.inp" -scrdir="/scratch/" chk=000037207.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 8 4 6 5 7 5 8 9 7 10 11 12 13 16 14 17 15 18 13 19 20 15 21 22 1.726 1.3718 1.3719 1.372 1.3719 1.394 1.3945 1.3943 1.3942 1.3944 1.3944 1.3951 1.3951 1.0864 1.3952 1.0864 1.3951 1.0863 1.396 1.0871 1.0862 1.396 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 3 3 4 2 2 7 3 3 6 1 1 4 5 5 13 6 6 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 2 3 4 4 4 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 6 7 5 8 8 4 9 9 7 10 10 6 11 11 4 12 12 13 16 16 14 17 17 15 18 18 13 19 19 12 20 20 15 21 21 14 22 22 115.7197 115.7148 122.146 117.6586 120.1954 122.1418 117.6527 120.2054 122.1374 117.666 120.1966 122.1402 117.6633 120.1964 121.5898 118.7453 119.6649 119.664 120.6137 119.7223 119.6714 120.6027 119.7259 119.667 120.6086 119.7244 120.1329 120.8502 119.0169 120.1373 119.9332 119.9294 120.1276 119.9465 119.9259 120.1411 119.9415 119.9174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 7 7 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 10 10 2 2 7 7 3 3 6 6 1 1 4 4 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 10 10 21 21 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 6 6 5 5 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 5 8 7 10 4 9 6 11 3 9 3 9 1 12 1 12 13 16 13 16 3 11 3 11 14 17 14 17 15 18 15 18 13 19 13 19 12 20 12 20 15 21 15 21 14 22 14 22 9 20 9 20 11 22 11 22 0.0141 -179.9909 -0.019 179.9863 0.0002 179.9909 -0.0051 -179.9954 -0.0052 -179.9956 180.0 0.0095 -0.0194 -179.9998 179.9756 -0.0048 179.9996 0.0045 -0.0095 179.9953 0.0153 -179.9947 -179.9901 -0.0001 179.9996 -0.0139 0.0048 179.9912 179.9905 -0.0123 0.0001 179.9973 -179.9809 0.0142 0.0 179.9952 0.0047 -179.9905 180.0 0.0047 -0.0095 -179.9966 -179.9961 0.0168 -0.0048 179.9939 179.998 -0.0034 0.0 179.9953 -179.9953 0.0 0.0095 -179.9891 179.9967 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 5886 NPrTT= 30225 LenC2= 5368 LenP2D= 18411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02063 0.02115 0.02134 0.02145 0.02146 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02153 0.02153 0.02157 0.02158 0.02158 0.02158 0.02159 0.02159 0.14560 0.16000 0.16000 0.16000 0.16001 0.16022 0.16043 0.17261 0.22000 0.22158 0.22868 0.23925 0.24525 0.24995 0.25000 0.25067 0.25983 0.29997 0.35147 0.35228 0.35234 0.35256 0.35260 0.35277 0.35322 0.39082 0.42112 0.42319 0.42405 0.45081 0.45205 0.46406 0.46496 0.46498 0.46526 0.47139 0.47287 0.47895 0.49875 0.50958 0.51627 RFO step: Lambda=-4.86191601D-06. 1 2 0.00059903 0.00000055 0.00000033 0.00000019 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 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 3.42373 2.67183 2.68964 2.68042 2.68848 2.68288 2.66026 2.65250 2.67543 2.65145 2.65202 2.66611 2.67180 2.06612 2.67425 2.06729 2.67430 2.06743 2.66738 2.06605 2.06747 2.67092 2.06828 2.06828 2.02308 2.02979 2.13689 2.07467 2.07162 2.12124 2.05047 2.11148 2.12911 2.05220 2.10187 2.12626 2.05623 2.10070 2.07730 2.09060 2.11528 2.08370 2.07218 2.12730 2.08434 2.07124 2.12760 2.08481 2.07228 2.12609 2.07998 2.08738 2.11582 2.10430 2.09126 2.08763 2.09741 2.08615 2.09963 2.09724 2.08664 2.09931 0.00009 -3.14151 -0.00009 3.14151 -0.00008 3.14153 0.00008 -3.14152 -0.00001 3.14156 -3.14159 -0.00002 0.00003 -3.14155 -3.14157 0.00003 3.14157 -0.00001 0.00000 -3.14158 0.00000 -3.14158 3.14159 0.00001 3.14158 0.00000 0.00000 -3.14158 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00001 -0.00002 3.14158 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14158 3.14158 -0.00003 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00014 -0.00083 0.00016 -0.00003 -0.00021 -0.00031 0.00002 0.00013 -0.00059 0.00018 0.00025 -0.00041 -0.00036 0.00000 -0.00037 -0.00004 -0.00038 -0.00004 0.00040 -0.00011 -0.00009 0.00023 -0.00007 -0.00006 -0.00021 -0.00034 0.00018 0.00003 -0.00021 0.00013 -0.00019 0.00007 0.00010 -0.00019 0.00009 0.00014 -0.00009 -0.00005 0.00006 -0.00034 0.00028 0.00011 0.00002 -0.00013 -0.00001 0.00012 -0.00012 0.00003 0.00010 -0.00013 -0.00009 0.00010 -0.00001 -0.00016 0.00001 0.00015 -0.00005 0.00002 0.00002 -0.00001 0.00000 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 0.00000 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 0.00163 0.00022 0.00087 0.00065 0.00069 -0.00027 -0.00024 0.00002 -0.00052 -0.00001 -0.00001 -0.00027 -0.00011 -0.00011 -0.00001 -0.00010 0.00000 -0.00011 -0.00020 -0.00012 -0.00001 -0.00037 -0.00004 -0.00004 -0.00081 -0.00078 0.00050 0.00032 -0.00082 0.00033 -0.00052 0.00019 0.00042 -0.00045 0.00004 0.00035 -0.00034 -0.00001 -0.00051 -0.00052 0.00104 0.00021 -0.00036 0.00014 0.00000 -0.00023 0.00023 0.00001 -0.00022 0.00021 -0.00049 0.00003 0.00046 -0.00014 0.00010 0.00003 -0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00011 -0.00177 0.00000 -0.00027 -0.00065 -0.00048 0.00018 0.00028 -0.00094 0.00041 0.00057 -0.00075 -0.00067 0.00010 -0.00080 -0.00001 -0.00081 -0.00001 0.00114 -0.00024 -0.00022 0.00085 -0.00015 -0.00013 -0.00059 -0.00093 0.00048 0.00004 -0.00052 0.00034 -0.00051 0.00017 0.00020 -0.00057 0.00037 0.00049 -0.00023 -0.00026 0.00045 -0.00105 0.00060 0.00039 0.00032 -0.00071 -0.00009 0.00088 -0.00079 0.00009 0.00075 -0.00084 -0.00011 0.00047 -0.00036 -0.00054 -0.00023 0.00077 -0.00014 0.00000 0.00014 0.00003 -0.00010 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00152 -0.00155 0.00087 0.00038 0.00003 -0.00076 -0.00006 0.00031 -0.00146 0.00040 0.00056 -0.00102 -0.00079 0.00000 -0.00081 -0.00011 -0.00081 -0.00012 0.00093 -0.00036 -0.00023 0.00048 -0.00019 -0.00017 -0.00141 -0.00170 0.00098 0.00035 -0.00133 0.00067 -0.00103 0.00036 0.00062 -0.00102 0.00040 0.00084 -0.00058 -0.00027 -0.00006 -0.00157 0.00163 0.00061 -0.00004 -0.00057 -0.00009 0.00065 -0.00056 0.00010 0.00053 -0.00063 -0.00060 0.00050 0.00009 -0.00067 -0.00013 0.00081 -0.00017 0.00005 0.00011 0.00002 -0.00006 0.00004 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 3.42525 2.67028 2.69051 2.68080 2.68851 2.68213 2.66020 2.65280 2.67397 2.65184 2.65258 2.66510 2.67101 2.06612 2.67344 2.06718 2.67348 2.06730 2.66831 2.06569 2.06724 2.67140 2.06809 2.06810 2.02167 2.02809 2.13787 2.07502 2.07029 2.12191 2.04944 2.11184 2.12973 2.05118 2.10228 2.12710 2.05565 2.10043 2.07724 2.08903 2.11692 2.08431 2.07214 2.12673 2.08425 2.07189 2.12705 2.08491 2.07282 2.12546 2.07939 2.08788 2.11591 2.10362 2.09113 2.08844 2.09724 2.08620 2.09974 2.09726 2.08658 2.09934 0.00008 -3.14152 -0.00007 3.14153 -0.00007 3.14153 0.00008 -3.14153 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000830 0.000156 0.002149 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.361463e-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 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 8 4 6 5 7 5 8 9 7 10 11 12 13 16 14 17 15 18 13 19 20 15 21 22 1.8118 1.4139 1.4233 1.4184 1.4227 1.4197 1.4077 1.4036 1.4158 1.4031 1.4034 1.4108 1.4139 1.0933 1.4152 1.094 1.4152 1.094 1.4115 1.0933 1.0941 1.4134 1.0945 1.0945 -DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 5 2 2 5 3 3 4 2 2 7 3 3 6 1 1 4 5 5 13 6 6 14 7 7 15 8 8 13 9 9 12 10 10 15 11 11 14 2 3 4 4 4 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 6 7 5 8 8 4 9 9 7 10 10 6 11 11 4 12 12 13 16 16 14 17 17 15 18 18 13 19 19 12 20 20 15 21 21 14 22 22 115.914 116.2986 122.4348 118.8698 118.6954 121.538 117.4831 120.9788 121.9891 117.5825 120.4285 121.8255 117.8133 120.3612 119.0207 119.7826 121.1967 119.3875 118.7273 121.8852 119.4239 118.6733 121.9027 119.4509 118.7331 121.816 119.1743 119.5983 121.2274 120.5673 119.8202 119.6125 120.1726 119.5277 120.2997 120.1629 119.5556 120.2815 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 4 4 7 7 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 10 10 2 2 7 7 3 3 6 6 1 1 4 4 5 5 16 16 6 6 17 17 7 7 18 18 8 8 19 19 10 10 21 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 6 6 5 5 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 5 8 7 10 4 9 6 11 3 9 3 9 1 12 1 12 13 16 13 16 3 11 3 11 14 17 14 17 15 18 15 18 13 19 13 19 12 20 12 20 15 21 15 21 14 22 14 22 9 20 9 20 11 22 11 0.0054 -179.9952 -0.0051 179.9953 -0.0046 179.9965 0.0048 -179.9959 -0.0005 179.9984 -179.9999 -0.001 0.0019 -179.9978 -179.9987 0.0016 179.9988 -0.0005 -0.0001 180.0006 0.0001 -179.9992 179.9996 0.0004 179.9993 0.0002 -0.0003 -179.9993 -179.9994 0.0009 -0.0002 -179.9998 179.9992 -0.0006 -0.001 179.9991 0.0007 -179.9998 -180.0 -0.0005 0.0 -180.0005 179.999 -0.0015 -0.0001 180.0003 -180.0005 0.0 -0.0001 -179.9996 -180.0003 0.0002 0.0002 179.9998 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.58019999999993 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,1,3,2/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/rA:22ClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s5;s6;s7;s8;s9s12;s10;s11s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.946517 0.000000 5.149022 2.853814 0.000000 2.728609 1.371834 2.420839 0.000000 4.019251 2.420761 1.371978 1.393975 0.000000 4.317102 1.371892 2.420947 2.323249 2.709470 0.000000 5.229533 2.420897 1.371912 2.709431 2.323325 1.394186 0.000000 1.725979 2.366996 3.685755 1.394513 2.417276 3.597538 4.103862 0.000000 4.522507 3.685569 2.366898 2.417247 1.394340 4.103729 3.597410 2.796842 0.000000 5.077740 2.367008 3.685707 3.597440 4.103748 1.394360 2.417339 4.733662 5.498048 0.000000 6.577067 3.685687 2.367009 4.103730 3.597546 2.417356 1.394382 5.498202 4.733563 2.796830 0.000000 2.691005 3.646964 4.157477 2.411822 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0.63385 -0.01345 -0.00549 0.00000 0.00075 -0.00191 0.00389 0.01509 0.01161 0.01282 -0.00275 0.00632 0.00510 -0.00534 0.00161 0.00006 -0.00256 0.01318 -0.00111 0.00057 -0.00124 0.00075 0.00001 0.00039 0.00057 0.00105 0.00064 -0.00123 -0.00002 0.00026 0.00045 0.00022 0.00027 0.00165 -0.00040 0.00246 0.00073 0.00036 0.00015 0.00000 0.00017 -0.00507 0.00450 0.00069 -0.00199 0.00361 -0.00069 0.00149 -0.00856 -0.00144 -0.01188 0.00471 -0.00481 0.00799 0.00836 -0.03866 -0.00453 -0.06417 -0.00005 -0.03342 0.07695 -0.00693 0.00317 0.00002 0.02321 -0.00008 0.05203 -0.04509 -0.12526 -0.13311 0.00004 -0.03876 0.00004 -0.00434 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.05611 0.24653 -0.00018 0.42338 -0.00032 -0.04847 -0.65998 0.20198 -0.54320 0.44038 -0.01168 0.27558 -0.59759 0.33518 0.42692 -0.11467 0.03276 0.00030 0.73648 0.68439 -0.02841 0.00017 -0.62028 -0.33520 -0.00028 -0.07824 -0.00013 0.86202 -0.00129 0.87593 -0.23498 -0.00010 0.46271 1.64236 0.16514 -2.17370 0.16595 -0.00176 -0.06954 0.09657 0.66780 0.00002 0.36978 0.76985 0.54914 -0.00091 0.34856 0.00071 -0.10609 -0.02994 0.61744 -0.00192 -1.46036 -1.06528 -2.53990 1.13011 1.41207 -0.03959 1.40037 0.66101 0.00269 0.10469 -0.41891 -0.20074 -0.00262 -0.10742 0.58698 0.12560 0.34270 0.12477 0.00048 -0.11012 -0.26955 -1.40986 0.02550 0.24197 -0.09330 0.41157 0.02623 0.71169 -1.41908 -1.71009 1.95227 0.46196 0.94412 2.21291 1.33724 1.41623 0.82927 1.40092 -1.95334 -0.51283 -0.02761 0.00000 -0.01404 -0.02326 -0.02906 -0.07493 0.00027 -0.10895 0.01653 -0.07648 -0.04183 0.00399 0.01193 -0.03177 -0.00948 -0.03374 -0.01330 -0.01650 -0.05021 -0.00531 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 17 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22404 0.97454 1.00953 1.09191 0.91700 1.80339 1.78284 1.80238 0.22675 0.22841 0.22753 0.93764 0.67616 0.91686 0.92972 0.52523 0.95755 1.13220 0.85940 0.94270 0.89271 0.98804 1.18833 1.30789 0.12260 0.34778 0.45466 1.13220 0.85941 0.94236 0.89398 0.98890 1.18721 1.30840 0.12094 0.35326 0.45589 1.17422 0.81394 0.76960 0.19672 0.84947 0.88032 0.88693 -0.16811 0.02393 0.20030 1.17426 0.81398 0.77355 0.22538 0.82005 0.92013 0.86585 -0.06304 0.00441 0.20851 1.17426 0.81398 0.77353 0.23103 0.81432 0.92259 0.86967 -0.07205 0.02680 0.21023 1.17426 0.81397 0.77331 0.23370 0.86194 0.87597 0.86883 -0.08572 0.05468 0.21142 1.17428 0.81391 0.73701 0.72837 0.95425 0.80573 0.86442 0.08995 -0.06029 0.25930 1.17429 0.81409 0.74882 0.54947 0.91314 0.94896 0.79116 0.02906 0.18143 0.24034 1.17430 0.81408 0.75004 0.54890 0.91548 0.94997 0.78416 0.01515 0.18290 0.23699 1.17430 0.81408 0.74980 0.54660 0.90943 0.95480 0.78581 0.02570 0.17093 0.23939 1.17433 0.81407 0.75184 0.51113 0.93340 0.91933 0.78553 0.11584 0.01044 0.22897 1.17436 0.81415 0.75469 0.51291 0.93634 0.92542 0.76860 0.06958 0.01181 0.24164 1.17436 0.81415 0.75487 0.51427 0.93285 0.92900 0.76781 0.08119 0.01445 0.24269 1.17436 0.81415 0.75485 0.51450 0.94033 0.92147 0.76777 0.12070 -0.02484 0.24253 0.51416 0.21964 0.51420 0.21838 0.51465 0.22144 0.51476 0.22653 0.51816 0.23960 0.51902 0.24125 0.51912 0.24148 0.5804 1.4348 0.0002 1.5477 -76.1839 -89.3824 -96.7292 -5.3388 -0.0001 -0.0015 11.2480 -1.9506 -9.2974 -5.3388 -0.0001 -0.0015 56.6256 60.1972 0.0063 26.3343 29.8677 0.0037 14.1501 15.2492 0.0045 -0.0059 -2979.8585 -1183.6302 -103.3058 -168.0079 -0.0286 -165.1965 -0.0212 -0.0189 -0.0181 -705.3235 -649.2261 -239.2290 -0.0221 -0.0013 -34.5211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58019999999993 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,1,3,2/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/rA:22ClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s5;s6;s7;s8;s9s12;s10;s11s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989434 0.000000 5.257227 2.920003 0.000000 2.781880 1.413874 2.476724 0.000000 4.100981 2.483515 1.418416 1.419721 0.000000 4.410725 1.423294 2.480472 2.404931 2.798537 0.000000 5.341466 2.482976 1.422680 2.792105 2.413302 1.415774 0.000000 1.811761 2.429565 3.744838 1.407747 2.432413 3.699916 4.199531 0.000000 4.630058 3.762628 2.412406 2.457085 1.403641 4.202171 3.691184 2.818314 0.000000 5.164274 2.417382 3.758272 3.683416 4.201622 1.403085 2.446465 4.845666 5.605255 0.000000 6.697541 3.759848 2.420059 4.195488 3.692760 2.445904 1.403388 5.602901 4.831890 2.835725 0.000000 2.795042 3.733232 4.238285 2.455557 2.820479 4.860448 5.058368 1.410846 2.453809 6.113417 6.427724 0.000000 4.106158 4.241671 3.711474 2.828239 2.432465 5.051219 4.845760 2.434007 1.413856 6.421463 6.096885 1.411517 0.000000 6.562858 3.718004 4.237658 4.838487 5.049701 2.433556 2.815364 6.107985 6.419000 1.415150 2.451620 7.293996 7.417646 0.000000 7.220600 4.237624 3.719871 5.042090 4.847476 2.814821 2.434175 6.422770 6.097655 2.451717 1.415177 7.427530 7.279934 1.413392 0.000000 5.722995 4.635138 2.601037 3.436568 2.154264 4.821762 4.015204 3.911345 1.093343 6.202798 4.919911 3.454762 2.197148 6.827646 6.285349 0.000000 4.861441 2.604541 4.631432 4.008757 4.822902 2.153687 3.427983 4.940292 6.205576 1.093965 3.929329 6.304741 6.833648 2.199025 3.454702 6.925109 0.000000 7.474199 4.634674 2.610315 4.819570 4.019570 3.428134 2.154668 6.199710 4.922184 3.929433 1.094035 6.837489 6.286608 3.454146 2.198202 4.764296 5.022771 0.000000 2.917795 4.598876 5.331592 3.438868 3.913708 5.826484 6.122777 2.170145 3.450795 7.013018 7.502372 1.093309 2.188112 8.252589 8.464448 4.371306 7.090630 7.929761 0.000000 4.966493 5.335662 4.586364 3.922296 3.423963 6.119227 5.818319 3.425568 2.175864 7.499027 7.003737 2.171521 1.094059 8.458917 8.244655 2.535520 7.927132 7.080891 2.518990 0.000000 7.278427 4.589886 5.332124 5.809296 6.117297 3.423174 3.909850 7.015341 7.496526 2.174226 3.444860 8.258213 8.458687 1.094489 2.180944 7.921478 2.532810 4.365218 9.179476 9.511890 0.000000 8.314150 5.332075 4.592759 6.110019 5.818733 3.909304 3.423903 7.499497 7.002529 3.444795 2.174548 8.467679 8.242955 2.180747 1.094485 7.077101 4.365782 2.531918 9.517008 9.170811 2.517479 0.000000 1.0546564 0.3805586 0.2796505 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= 170 170 170 170 170 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= 5886 NPrTT= 30225 LenC2= 5332 LenP2D= 18241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1070.84160345335 -1070.84601916831 -0.004415714960 -1071.01098612465 -0.164966956340 -1071.02601722406 -0.015031099417 -1071.07510941459 -0.049092190524 -1071.07643106489 -0.001321650303 -1071.07656979867 -0.000138733783 -1071.07659757946 -0.000027780783 -1071.07659990857 -0.000002329111 -1071.07674629566 -0.000146387094 -1071.07674647849 -0.000000182825 -1071.07674641876 0.000000059726 -1071.07674661558 -0.000000196818 -1071.07674662774 -0.000000012162 -1071.07674662850 -0.000000000762 -1071.07674662856 -0.000000000061 -1071.07674662856 0.000000000002 -1071.07674662856 0.000000000001 -1071.07674663 18 1.067951793152e+03 -4.556034660796e+03 1.397854794366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28340480e-01 5.64476198e-01 6.31569915e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001368895 -0.039134227 0.000000088 -0.005798994 -0.029190944 -0.000001272 0.000669088 0.029364566 -0.000012524 -0.013755148 -0.005052393 -0.000003218 -0.025438393 0.009028653 0.000022567 0.023990291 -0.005733541 -0.000006016 0.025360700 0.000360153 0.000010807 -0.004534591 0.026610428 -0.000007947 0.000258838 0.009853130 -0.000009064 0.000198755 -0.007968747 0.000020670 0.002086166 0.007350566 -0.000006791 -0.014190574 0.001265143 0.000000618 -0.005762154 0.003061085 0.000002430 0.009396060 -0.005433377 -0.000017340 0.010611905 0.003294872 0.000000792 0.004810214 0.004242800 -0.000001211 -0.004881055 -0.004423842 -0.000006742 -0.003611330 0.005545678 0.000000523 -0.002917038 -0.004862208 -0.000000027 -0.004241854 0.002899223 0.000004525 0.004129968 -0.004020683 0.000005996 0.004988042 0.002943665 0.000003136 0.039134227 0.010419323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.09045413178 -1071.09051660707 -0.000062475288 -1071.09050830328 0.000008303788 -1071.09053100176 -0.000022698476 -1071.09053150015 -0.000000498388 -1071.09053155177 -0.000000051627 -1071.09053156648 -0.000000014708 -1071.09053156690 -0.000000000419 -1071.09053156700 -0.000000000096 -1071.09053156702 -0.000000000026 -1071.09053157 10 1.066875636409e+03 -4.515561603405e+03 1.378364392645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709574 -18.829738 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-0.00558 -0.02372 -0.02848 -0.06952 -0.01155 -0.10099 0.00166 0.06763 -0.03986 -0.00165 0.02330 0.02796 0.00109 -0.04371 0.00067 0.00534 -0.04813 -0.00522 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 17 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97480 1.00990 1.09224 0.92321 1.80339 1.78141 1.80253 0.22705 0.22899 0.22778 0.93401 0.65160 0.91563 0.94929 0.55664 0.97336 1.13233 0.85930 0.94838 0.91472 0.96273 1.16186 1.30719 0.15743 0.35488 0.46538 1.13232 0.85932 0.94655 0.91672 0.96381 1.16221 1.30746 0.15920 0.36629 0.46950 1.17431 0.81399 0.76693 0.25054 0.83633 0.86403 0.87386 -0.17106 0.00508 0.20653 1.17437 0.81400 0.77240 0.27592 0.80056 0.90359 0.85439 -0.06046 -0.02208 0.21540 1.17437 0.81400 0.77184 0.27997 0.79371 0.90805 0.85932 -0.07256 0.00232 0.21603 1.17437 0.81400 0.77175 0.27985 0.84282 0.85995 0.85775 -0.08120 0.02865 0.21625 1.17441 0.81392 0.73502 0.76148 0.93835 0.76691 0.85362 0.05469 -0.04520 0.25934 1.17432 0.81412 0.74895 0.56078 0.90322 0.94444 0.78764 0.03488 0.17200 0.24219 1.17434 0.81411 0.75021 0.56307 0.90577 0.94555 0.77939 0.01640 0.17387 0.23963 1.17434 0.81411 0.74992 0.56029 0.89930 0.95012 0.78156 0.02626 0.16222 0.24258 1.17437 0.81411 0.75250 0.52703 0.92816 0.90939 0.78236 0.12075 0.01240 0.23324 1.17439 0.81418 0.75451 0.52642 0.92841 0.91586 0.76587 0.06985 0.01639 0.24493 1.17440 0.81418 0.75471 0.52804 0.92350 0.92036 0.76376 0.08493 0.01386 0.24608 1.17440 0.81418 0.75472 0.52811 0.93227 0.91148 0.76355 0.12103 -0.02207 0.24592 0.51007 0.22638 0.51002 0.22558 0.51049 0.22943 0.51064 0.23073 0.51399 0.24692 0.51470 0.24913 0.51478 0.24939 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 O O C C C C C C C C C C C C H H H H H H H -0.019658 -0.264214 -0.283384 0.379464 0.271912 0.252949 0.235824 -0.312542 -0.382556 -0.362340 -0.360689 -0.254300 -0.210803 -0.223808 -0.223604 0.263548 0.264395 0.260083 0.258624 0.239094 0.236173 0.235832 0.00000 2.93070209e-01 6.66066859e-01 2.30273294e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7449 1.6930 0.0001 1.8496 -74.5586 -89.8052 -97.5615 -6.2275 0.0003 -0.0002 12.7498 -2.4968 -10.2530 -6.2275 0.0003 -0.0002 59.1305 64.5706 -0.0141 28.6870 32.6053 -0.0020 14.6723 16.1809 -0.0044 -0.0011 -3060.9111 -1235.3847 -104.8005 -179.0766 0.0280 -175.8952 0.0314 0.0265 0.0373 -734.9980 -676.3271 -250.1403 0.0070 0.0116 -36.0861 0 -1071.0905316 9.114E-9 3.345E-4 9.4791709,-1.856285,-7.6228859,-4.6300256,0.000234,-0.0001203 C01 [X(C12H7Cl1O2)] 0.2930702 0.6660669 0.000023 @ -0.000125346 -0.000133279 -0.000000420 -0.000797183 0.000176257 0.000001098 0.000165322 0.000243109 0.000000579 0.000976766 -0.000272405 0.000000263 0.000039017 -0.000634530 -0.000001194 0.000153644 0.001046866 -0.000000019 -0.000649066 -0.000745391 -0.000000556 -0.000103736 0.000759693 -0.000000690 -0.000269276 -0.000164177 -0.000000426 0.000251691 -0.000040085 -0.000000977 0.000367483 -0.000080576 0.000000407 0.000110051 -0.000999912 0.000000515 0.000117957 0.000673823 0.000000500 -0.000266852 -0.000475060 0.000000376 -0.000200939 0.000538717 0.000000527 -0.000074178 0.000006314 0.000000263 0.000126567 0.000024168 0.000000681 0.000104169 -0.000044343 -0.000000242 0.000079972 0.000088177 0.000000203 0.000105915 -0.000004790 -0.000000239 -0.000051798 0.000049203 -0.000000515 -0.000060179 -0.000011780 -0.000000134 211.58019999999993 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,1,3,2/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/rA:22ClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s5;s6;s7;s8;s9s12;s10;s11s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000037207 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,1,3,2/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/rA:22ClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s5;s6;s7;s8;s9s12;s10;s11s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5908.inp" -scrdir="/scratch/" chk=000037207-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 000037207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001026 0.000342 0.002926 0.001016 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.551297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.2310878812 172 400 172 56 56 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 0 211.58019999999993 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,1,3,2/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/rA:22ClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s5;s6;s7;s8;s9s12;s10;s11s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989433 0.000000 5.257226 2.920003 0.000000 2.781880 1.413874 2.476724 0.000000 4.100980 2.483515 1.418416 1.419721 0.000000 4.410724 1.423293 2.480472 2.404930 2.798536 0.000000 5.341465 2.482976 1.422681 2.792104 2.413301 1.415774 0.000000 1.811760 2.429565 3.744838 1.407747 2.432413 3.699916 4.199531 0.000000 4.630058 3.762628 2.412406 2.457086 1.403642 4.202171 3.691184 2.818314 0.000000 5.164273 2.417381 3.758272 3.683415 4.201621 1.403085 2.446464 4.845666 5.605255 0.000000 6.697541 3.759847 2.420059 4.195488 3.692760 2.445904 1.403388 5.602901 4.831890 2.835725 0.000000 2.795041 3.733232 4.238285 2.455558 2.820479 4.860447 5.058368 1.410846 2.453809 6.113416 6.427724 0.000000 4.106158 4.241671 3.711473 2.828239 2.432465 5.051219 4.845760 2.434006 1.413856 6.421462 6.096885 1.411517 0.000000 6.562857 3.718003 4.237658 4.838486 5.049700 2.433556 2.815363 6.107984 6.418999 1.415150 2.451619 7.293996 7.417646 0.000000 7.220599 4.237623 3.719871 5.042089 4.847476 2.814821 2.434175 6.422770 6.097654 2.451717 1.415176 7.427529 7.279933 1.413391 0.000000 5.722995 4.635139 2.601037 3.436569 2.154264 4.821762 4.015204 3.911345 1.093343 6.202798 4.919911 3.454762 2.197148 6.827646 6.285349 0.000000 4.861441 2.604541 4.631432 4.008757 4.822902 2.153687 3.427983 4.940292 6.205576 1.093964 3.929328 6.304741 6.833648 2.199024 3.454702 6.925110 0.000000 7.474198 4.634674 2.610315 4.819569 4.019570 3.428134 2.154668 6.199710 4.922184 3.929433 1.094035 6.837488 6.286608 3.454145 2.198202 4.764296 5.022771 0.000000 2.917795 4.598877 5.331592 3.438869 3.913709 5.826485 6.122777 2.170145 3.450796 7.013018 7.502372 1.093310 2.188112 8.252589 8.464448 4.371307 7.090630 7.929761 0.000000 4.966492 5.335662 4.586364 3.922296 3.423964 6.119227 5.818320 3.425568 2.175864 7.499027 7.003738 2.171521 1.094060 8.458917 8.244655 2.535521 7.927133 7.080892 2.518989 0.000000 7.278427 4.589886 5.332125 5.809295 6.117297 3.423174 3.909850 7.015341 7.496526 2.174226 3.444860 8.258213 8.458687 1.094489 2.180943 7.921478 2.532810 4.365218 9.179476 9.511891 0.000000 8.314149 5.332075 4.592759 6.110019 5.818733 3.909304 3.423903 7.499497 7.002529 3.444795 2.174548 8.467679 8.242955 2.180747 1.094485 7.077102 4.365781 2.531918 9.517008 9.170812 2.517478 0.000000 C12H7ClO2 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 0 211.58019999999993 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,1,3,2/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/rA:22ClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3s4;s2;s3s6;s1s4;s5;s6;s7;s8;s9s12;s10;s11s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0546565 0.3805586 0.2796505 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= 5886 NPrTT= 30225 LenC2= 5332 LenP2D= 18241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1070.87887460506 -1070.86651936114 0.012355243915 -1071.03045576799 -0.163936406847 -1071.04479840334 -0.014342635350 -1071.08901244275 -0.044214039411 -1071.09046698591 -0.001454543157 -1071.09062743002 -0.000160444110 -1071.09065431527 -0.000026885254 -1071.09065729665 -0.000002981380 -1071.09055681001 0.000100486643 -1071.09055703450 -0.000000224485 -1071.09055694411 0.000000090391 -1071.09055735013 -0.000000406020 -1071.09055736535 -0.000000015227 -1071.09055736554 -0.000000000185 -1071.09055736571 -0.000000000171 -1071.09055736570 0.000000000006 -1071.09055737 17 1.066875161991e+03 -4.515560868547e+03 1.378364061309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280408. 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= 14878 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= 9.41D-15 1.45D-09 XBig12= 5.02D+02 1.28D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.41D-15 1.45D-09 XBig12= 9.57D+01 2.35D+00. 66 vectors produced by pass 2 Test12= 9.41D-15 1.45D-09 XBig12= 9.05D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 9.41D-15 1.45D-09 XBig12= 1.20D-03 3.45D-03. 62 vectors produced by pass 4 Test12= 9.41D-15 1.45D-09 XBig12= 3.42D-07 5.13D-05. 16 vectors produced by pass 5 Test12= 9.41D-15 1.45D-09 XBig12= 3.04D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 9.41D-15 1.45D-09 XBig12= 5.16D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.999 10.745 160.222 -0.002 0.005 53.634 401.581 10.124 356.338 -0.004 0.013 77.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983.400S Thu May 4 13:59:59 2017 -100.70957 -18.82973 -18.82831 -9.99522 -9.99227 -9.98670 -9.98641 -9.97846 -9.92790 -9.92727 -9.92587 -9.92345 -9.92293 -9.92079 -9.92037 -9.18840 -7.01457 -7.00037 -6.99970 -1.02769 -0.99539 -0.82574 -0.79523 -0.77147 -0.71348 -0.70941 -0.67861 -0.67258 -0.61047 -0.58598 -0.55931 -0.54359 -0.53533 -0.47410 -0.46765 -0.44336 -0.44156 -0.42750 -0.41152 -0.40717 -0.40252 -0.36511 -0.36286 -0.36119 -0.35759 -0.35696 -0.33946 -0.33749 -0.31473 -0.29889 -0.29077 -0.27138 -0.25247 -0.24238 -0.21962 -0.18691 -0.06428 -0.05378 -0.05089 -0.03254 -0.02538 0.01984 0.07982 0.08655 0.10288 0.10375 0.12185 0.12489 0.12908 0.13274 0.13741 0.14384 0.16148 0.16316 0.20115 0.20854 0.21563 0.23556 0.23918 0.24202 0.25280 0.26372 0.26859 0.28562 0.30293 0.31051 0.31680 0.32664 0.32928 0.33388 0.34159 0.34360 0.35273 0.35466 0.36359 0.37327 0.37588 0.37845 0.37847 0.38954 0.39704 0.40762 0.41375 0.41568 0.42092 0.45074 0.45669 0.46935 0.47201 0.48406 0.51622 0.55659 0.56944 0.58478 0.59399 0.59736 0.60798 0.60968 0.61821 0.65299 0.66582 0.66664 0.68485 0.72386 0.72552 0.73894 0.77676 0.84977 0.86891 0.87449 0.88060 0.91594 0.92542 0.93285 0.94249 0.96055 0.98691 1.00375 1.02809 1.03437 1.09970 1.11893 1.14121 1.16295 1.18578 1.20199 1.25048 1.25931 1.30293 1.44012 1.49319 1.75040 1.78591 5.87223 5.90629 5.90897 8.83502 22.22685 22.28246 22.50530 22.52467 22.53199 22.56857 22.61168 22.63134 22.64341 22.64638 22.75859 22.76147 41.53733 41.53912 217.73954 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 O O C C C C C C C C C C C C H H H H H H H -0.019630 -0.264208 -0.283372 0.379522 0.271706 0.252732 0.235949 -0.312351 -0.382546 -0.362325 -0.360570 -0.254414 -0.210832 -0.223854 -0.223643 0.263553 0.264401 0.260066 0.258657 0.239115 0.236193 0.235849 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 Cl O O C C C C C C C C C C C C -0.019630 -0.264208 -0.283372 0.379522 0.271706 0.252732 0.235949 -0.312351 -0.118992 -0.097923 -0.100504 0.004243 0.028283 0.012339 0.012206 0.00000 -3.77621988e-01 6.21887299e-01 -2.34735290e-05 2.21998591e+02 1.07450839e+01 1.60222446e+02 -1.88491337e-03 5.05550193e-03 5.36335269e+01 -0.0004 0.0019 0.0019 6.4885 13.4461 13.9265 45.7260 81.9050 140.4769 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 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7.4674 2.3901 3.2784 3.0809 3.0134 7.4640 7.3690 7.9773 8.2991 1.0858 1.0870 1.0904 1.0948 1.0926 1.1006 1.0994 0.0086 0.0231 0.1368 0.1077 0.1938 0.2239 0.2786 0.3116 0.6008 0.7761 0.3691 0.7956 0.6900 0.8014 1.5146 0.7696 2.0540 1.8353 1.7314 1.1813 1.2076 2.1924 0.4163 0.4588 2.4998 0.5738 3.1335 0.6182 3.8805 0.6983 0.6974 0.7221 1.2452 1.3747 2.0205 3.5906 1.4987 1.0138 0.8814 1.9000 1.8086 2.5389 1.5586 11.6946 8.5724 2.8848 4.0507 3.8468 3.8736 10.9770 10.9045 12.2135 13.0275 6.3251 6.3699 6.4069 6.4797 6.4799 6.5591 6.5688 3.0970 0.0992 0.8101 0.1755 0.1855 0.1219 0.9119 0.4977 1.9508 2.0097 4.9494 0.1092 0.0304 0.5412 0.4977 0.1090 0.5879 5.4488 0.4268 6.5349 6.4419 5.0544 125.1804 63.7337 36.3985 0.0001 48.6450 1.1052 73.6431 5.8785 1.7255 0.0018 11.9619 12.8156 18.6813 5.4575 0.8090 0.0850 4.7142 4.4607 16.0381 366.1769 85.7397 28.7858 2.8779 8.9356 248.6626 113.8605 223.3066 56.3390 1.9667 9.2475 5.9373 1.9622 5.9248 12.6544 5.6684 1.8669 10.6487 5.0703 17 8 8 6 6 6 6 6 6 6 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