Gaussian 09 GINC-KIMIK2032 CBGUSER 000243734 EM64L-G09RevD.01 20-Jan-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 293.9177999999999 0 1 AuxInfo=1/0/N:8,9,14,15,16,12,13,11,10,7,4,2,3,1,6,5/E:(1,2)(3,4)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s5s6s7;s5;s2s11;s3s11;s12;s13;s4s14s15;s8;s8;s8;s9;s9;s9;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2201.inp" -scrdir="/scratch/" chk=000243734.chk nprocshared=4 mem=7GB #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 000243734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 6 7 7 7 8 8 8 9 9 9 11 11 12 13 14 14 15 15 7 12 13 16 10 11 10 8 9 10 17 18 19 20 21 22 12 13 14 15 16 23 16 24 1.8025 1.7066 1.7066 1.7182 1.4106 1.3865 1.1922 1.5158 1.5158 1.537 1.0992 1.1001 1.1022 1.1001 1.0992 1.1022 1.404 1.404 1.3964 1.3964 1.3996 1.0928 1.3996 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 10 1 1 1 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 5 5 6 5 5 12 2 2 11 3 3 11 12 12 16 13 13 16 4 4 14 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 6 7 7 12 13 13 11 14 14 11 15 15 16 23 23 16 24 24 14 15 15 119.3838 108.2062 108.2066 105.0588 114.5013 110.1996 110.1976 111.4941 112.2971 111.1214 106.7768 107.624 107.2642 112.2973 111.4938 111.1215 106.7767 107.2638 107.6244 122.2654 106.1146 131.62 119.6781 119.6889 120.4471 119.0349 120.8236 120.1401 119.0352 120.8233 120.1402 118.3464 120.6645 120.9886 118.3464 120.6635 120.9895 118.7111 118.712 122.5769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 5 5 13 13 5 5 12 12 2 2 11 11 3 3 11 11 12 12 23 23 13 13 24 24 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 12 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 5 6 5 6 5 6 2 14 2 14 3 15 3 15 16 23 16 23 16 24 16 24 4 15 4 15 4 14 4 14 -0.0083 179.9985 92.5279 -92.4042 -64.0926 55.694 175.8443 56.6617 176.4482 -63.4014 -178.4505 -58.664 61.4864 -55.6858 64.1005 -175.836 -176.4399 -56.6535 63.41 58.6713 178.4576 -61.4789 -179.9935 0.0142 -63.6507 116.357 63.6642 -116.3281 -5.1709 174.4122 179.7993 -0.6177 5.1697 -174.413 -179.801 0.6162 179.9311 -0.3269 0.3557 -179.9024 -179.9281 0.3293 -0.3529 179.9045 179.9411 -0.1004 0.2 -179.8415 -179.9425 0.099 -0.2008 179.8407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 8256 NPrTT= 39696 LenC2= 7025 LenP2D= 21788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.34D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00530 0.00557 0.01498 0.01862 0.02026 0.02042 0.02078 0.02094 0.02104 0.02105 0.02117 0.02119 0.02142 0.04386 0.05161 0.05716 0.05743 0.05911 0.05916 0.06996 0.08478 0.14726 0.15320 0.16000 0.16000 0.16000 0.16003 0.16045 0.16071 0.16098 0.18844 0.19479 0.22119 0.23512 0.24493 0.24977 0.25000 0.25012 0.25048 0.25077 0.25164 0.26798 0.27777 0.29289 0.30787 0.31355 0.33455 0.33475 0.33677 0.33734 0.33771 0.33924 0.34158 0.34486 0.34511 0.35107 0.41138 0.41871 0.42004 0.45198 0.45813 0.45875 0.46856 0.50193 0.98246 RFO step: Lambda=-2.03893149D-06. 1 2 3 0.00157862 0.00000192 0.00000000 0.00000143 0.00000017 0.00000017 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 A40 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 3.59979 3.41650 3.41654 3.42799 2.72763 2.66683 2.32964 2.91166 2.91161 2.90646 2.08336 2.08276 2.08607 2.08274 2.08335 2.08594 2.67016 2.67009 2.65962 2.65964 2.66136 2.06377 2.66139 2.06379 2.05418 1.87335 1.87328 1.86538 1.97411 1.93547 1.93668 1.90730 1.94228 1.91382 1.89606 1.90573 1.89826 1.94225 1.90724 1.91370 1.89609 1.89822 1.90595 2.13775 1.86553 2.27990 2.10854 2.10842 2.06454 2.07871 2.07985 2.12463 2.07870 2.07989 2.12459 2.05760 2.10776 2.11782 2.05764 2.10781 2.11773 2.07287 2.07295 2.13737 -0.00037 3.14052 1.60116 -1.60383 -1.05938 1.03456 3.13551 1.00351 3.09745 -1.08478 -3.09105 -0.99711 1.10384 -1.03695 1.05697 -3.13776 -3.09989 -1.00597 1.08249 0.99532 3.08924 -1.10548 3.13629 -0.00608 -1.11032 2.03050 1.09916 -2.04321 -0.06523 3.07532 3.13820 -0.00444 0.06541 -3.07519 -3.13801 0.00457 -3.14076 -0.00120 0.00187 3.14144 3.14045 0.00090 -0.00213 3.14151 3.14140 0.00071 0.00184 -3.13885 -3.14127 -0.00058 -0.00174 3.13895 0.00022 0.00000 0.00000 0.00000 0.00076 -0.00035 -0.00050 -0.00010 -0.00014 0.00008 0.00004 0.00004 0.00002 0.00005 0.00004 0.00003 0.00013 0.00014 0.00004 0.00004 0.00006 0.00002 0.00006 0.00002 0.00009 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00015 0.00015 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00003 0.00003 -0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00032 -0.00064 -0.00063 -0.00070 0.00053 -0.00053 -0.00067 -0.00047 -0.00049 -0.00021 0.00000 0.00008 0.00000 0.00008 0.00000 -0.00001 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00006 0.00041 -0.00007 -0.00007 -0.00027 0.00035 -0.00008 0.00011 0.00037 0.00021 0.00031 -0.00026 -0.00026 -0.00037 0.00021 0.00036 0.00033 -0.00027 -0.00040 -0.00025 -0.00019 -0.00029 0.00047 0.00005 0.00001 -0.00006 -0.00013 0.00007 0.00006 -0.00013 0.00007 0.00007 -0.00012 0.00014 -0.00002 -0.00012 0.00014 -0.00002 -0.00008 -0.00008 0.00017 0.00003 -0.00030 0.00007 -0.00001 -0.00072 -0.00068 -0.00081 -0.00065 -0.00061 -0.00074 -0.00030 -0.00026 -0.00039 0.00073 0.00076 0.00087 0.00066 0.00069 0.00080 0.00042 0.00045 0.00056 0.00068 0.00032 0.00039 0.00002 0.00087 0.00050 -0.00053 -0.00015 -0.00046 -0.00008 0.00059 0.00014 0.00052 0.00007 0.00038 0.00019 0.00000 -0.00019 -0.00042 -0.00022 0.00003 0.00023 -0.00016 0.00011 0.00003 0.00030 0.00014 -0.00012 -0.00006 -0.00033 0.00143 0.00056 0.00057 0.00050 0.00199 -0.00074 -0.00032 -0.00020 -0.00035 0.00007 0.00009 0.00005 0.00007 0.00006 0.00008 0.00010 0.00021 0.00024 0.00002 0.00002 0.00007 0.00004 0.00007 0.00004 -0.00007 -0.00013 -0.00012 -0.00019 0.00015 0.00027 -0.00002 -0.00005 0.00000 -0.00007 0.00008 0.00006 -0.00002 0.00001 -0.00012 -0.00012 0.00014 0.00001 0.00008 -0.00009 -0.00070 0.00079 0.00018 0.00030 -0.00046 -0.00017 -0.00011 0.00028 -0.00012 -0.00015 0.00027 0.00002 0.00004 -0.00006 0.00002 0.00005 -0.00007 0.00006 0.00006 -0.00012 0.00131 0.00049 -0.00043 -0.00029 -0.00088 -0.00081 -0.00089 -0.00103 -0.00096 -0.00103 -0.00072 -0.00065 -0.00073 0.00092 0.00102 0.00098 0.00107 0.00117 0.00113 0.00061 0.00071 0.00066 -0.00156 -0.00248 -0.00168 -0.00260 -0.00129 -0.00221 0.00051 -0.00035 0.00035 -0.00052 -0.00064 0.00042 -0.00048 0.00058 -0.00069 -0.00025 0.00018 0.00062 0.00076 0.00033 -0.00029 -0.00072 0.00069 0.00013 0.00025 -0.00032 -0.00064 -0.00007 -0.00020 0.00036 0.00111 -0.00008 -0.00007 -0.00020 0.00252 -0.00127 -0.00099 -0.00067 -0.00084 -0.00014 0.00009 0.00013 0.00006 0.00015 0.00008 0.00009 0.00027 0.00029 0.00001 0.00002 0.00006 -0.00002 0.00007 -0.00002 0.00034 -0.00020 -0.00019 -0.00047 0.00050 0.00019 0.00009 0.00032 0.00021 0.00023 -0.00018 -0.00020 -0.00040 0.00023 0.00024 0.00021 -0.00013 -0.00039 -0.00016 -0.00027 -0.00099 0.00126 0.00023 0.00030 -0.00052 -0.00029 -0.00004 0.00034 -0.00025 -0.00008 0.00033 -0.00010 0.00019 -0.00009 -0.00010 0.00019 -0.00009 -0.00002 -0.00002 0.00005 0.00134 0.00019 -0.00037 -0.00030 -0.00160 -0.00149 -0.00170 -0.00168 -0.00156 -0.00177 -0.00103 -0.00091 -0.00112 0.00165 0.00178 0.00185 0.00173 0.00186 0.00193 0.00102 0.00116 0.00123 -0.00088 -0.00216 -0.00129 -0.00258 -0.00042 -0.00171 -0.00002 -0.00051 -0.00011 -0.00060 -0.00004 0.00056 0.00004 0.00065 -0.00032 -0.00007 0.00017 0.00042 0.00034 0.00012 -0.00027 -0.00049 0.00054 0.00023 0.00029 -0.00002 -0.00049 -0.00019 -0.00027 0.00004 3.60091 3.41642 3.41648 3.42779 2.73015 2.66556 2.32865 2.91099 2.91077 2.90631 2.08345 2.08289 2.08613 2.08288 2.08342 2.08603 2.67043 2.67038 2.65964 2.65966 2.66143 2.06375 2.66145 2.06377 2.05452 1.87315 1.87308 1.86492 1.97461 1.93566 1.93677 1.90762 1.94249 1.91405 1.89589 1.90553 1.89786 1.94248 1.90748 1.91390 1.89596 1.89783 1.90579 2.13748 1.86454 2.28116 2.10877 2.10872 2.06402 2.07842 2.07980 2.12496 2.07845 2.07981 2.12493 2.05750 2.10795 2.11773 2.05753 2.10801 2.11764 2.07284 2.07293 2.13741 0.00097 3.14071 1.60079 -1.60413 -1.06099 1.03307 3.13382 1.00183 3.09589 -1.08655 -3.09208 -0.99802 1.10272 -1.03530 1.05875 -3.13591 -3.09816 -1.00411 1.08442 0.99635 3.09040 -1.10426 3.13541 -0.00824 -1.11161 2.02792 1.09874 -2.04492 -0.06525 3.07481 3.13809 -0.00503 0.06537 -3.07463 -3.13797 0.00522 -3.14108 -0.00126 0.00204 -3.14133 3.14079 0.00102 -0.00240 3.14102 -3.14125 0.00094 0.00213 -3.13887 3.14143 -0.00076 -0.00200 3.13899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000758 0.000100 0.005566 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.073469e-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 6 7 7 7 8 8 8 9 9 9 11 11 12 13 14 14 15 15 7 12 13 16 10 11 10 8 9 10 17 18 19 20 21 22 12 13 14 15 16 23 16 24 1.9049 1.8079 1.808 1.814 1.4434 1.4112 1.2328 1.5408 1.5408 1.538 1.1025 1.1021 1.1039 1.1021 1.1025 1.1038 1.413 1.4129 1.4074 1.4074 1.4083 1.0921 1.4083 1.0921 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 1 1 1 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 5 5 6 5 5 12 2 2 11 3 3 11 12 12 16 13 13 16 4 4 14 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 8 9 10 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 6 7 7 12 13 13 11 14 14 11 15 15 16 23 23 16 24 24 14 15 15 117.6958 107.3353 107.3309 106.8785 113.1081 110.8945 110.9637 109.2801 111.2844 109.6537 108.6365 109.19 108.7621 111.2828 109.2769 109.6468 108.6382 108.7597 109.2029 122.4842 106.8869 130.6289 120.8104 120.8038 118.2893 119.1014 119.1664 121.7322 119.1007 119.1691 121.7302 117.8918 120.7658 121.3423 117.8938 120.7689 121.3372 118.7665 118.7713 122.4622 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 10 10 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 5 5 13 13 5 5 12 12 2 2 11 11 3 3 11 11 12 12 23 23 13 13 24 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 12 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 5 6 5 6 5 6 2 14 2 14 3 15 3 15 16 23 16 23 16 24 16 24 4 15 4 15 4 14 4 -0.0214 179.9385 91.7397 -91.8927 -60.6982 59.2758 179.6516 57.4971 177.471 -62.1531 -177.1043 -57.1303 63.2455 -59.413 60.5599 -179.7802 -177.6108 -57.6379 62.022 57.0277 177.0007 -63.3395 179.6962 -0.3483 -63.6164 116.3391 62.9772 -117.0673 -3.7375 176.203 179.8054 -0.2541 3.748 -176.1954 -179.7947 0.2619 -179.9525 -0.0685 0.1071 -180.0089 179.9345 0.0519 -0.1222 179.9952 -180.0112 0.0405 0.1055 -179.8428 180.0186 -0.0331 -0.0995 -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 0 0 293.9177999999999 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97419 1.01120 1.08211 0.93060 1.79445 1.80313 1.79095 0.22810 0.22730 0.22836 0.81721 0.92844 0.77293 0.76931 0.95887 0.68789 0.74382 1.22403 0.97459 1.00942 1.09297 0.92086 1.79844 1.78800 1.80232 0.22688 0.22788 0.22722 0.87729 0.74335 0.91940 0.82261 0.60684 0.94181 0.74382 1.22403 0.97459 1.00941 1.09297 0.92088 1.79844 1.78806 1.80226 0.22688 0.22787 0.22723 0.87720 0.74423 0.91861 0.82248 0.60806 0.94072 0.74382 1.22404 0.97442 1.00986 1.09002 0.92498 1.78290 1.80382 1.80217 0.22823 0.22668 0.22748 0.67895 0.94322 0.91489 0.50835 0.94533 0.95153 1.13226 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0.25052 0.50881 0.24510 0.50907 0.24862 0.50659 0.25051 0.50691 0.21199 0.50691 0.21198 -0.8466 -0.0492 3.0132 3.1302 -119.3267 -114.2427 -126.3740 -0.1393 8.6861 0.1816 0.6544 5.7384 -6.3928 -0.1393 8.6861 0.1816 -0.1094 1.1587 28.1353 -4.4320 -0.0998 35.4843 -2.5992 0.2278 5.1084 -0.0485 -5972.3470 -1531.2591 -487.3331 -3.4561 214.5471 -1.8222 -7.5011 112.6672 -8.4919 -1160.3220 -1070.4234 -346.7313 -1.4729 38.5959 -0.5657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.9177999999999 AuxInfo=1/0/N:8,9,14,15,16,12,13,11,10,7,4,2,3,1,6,5/E:(1,2)(3,4)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s5s6s7;s5;s2s11;s3s11;s12;s13;s4s14s15;s8;s8;s8;s9;s9;s9;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.762856 0.000000 5.773662 5.556037 0.000000 9.556745 5.549529 5.549678 0.000000 4.070361 3.038793 3.038603 6.033247 0.000000 3.026825 3.847268 3.852019 6.620706 2.348299 0.000000 1.904929 4.507545 4.506863 8.303837 2.395556 2.520832 0.000000 2.784217 5.594934 4.116875 8.739462 2.914947 3.535012 1.540785 0.000000 2.784119 4.121859 5.586264 8.738149 2.909438 3.540381 1.540758 2.571259 0.000000 2.774096 3.594759 3.597064 6.872859 1.443401 1.232792 1.538031 2.535728 2.536758 0.000000 5.216808 2.783893 2.783868 4.623736 1.411226 2.769343 3.726622 4.222248 4.218951 2.443037 0.000000 5.989230 1.807936 4.092375 4.083349 2.455768 3.458934 4.600162 5.365022 4.745405 3.327594 1.412990 0.000000 5.993822 4.092353 1.807956 4.083428 2.455652 3.461320 4.599888 4.745069 5.359695 3.328720 1.412949 2.425969 0.000000 7.276952 2.780209 4.631199 2.780814 3.750859 4.532136 5.957193 6.650198 6.152348 4.604399 2.463578 1.407412 2.823247 0.000000 7.280851 4.631123 2.780274 2.780891 3.750765 4.534062 5.956996 6.151920 6.645973 4.605261 2.463529 2.823191 1.407423 2.469010 0.000000 7.815156 4.081485 4.081565 1.814012 4.219473 4.954339 6.500148 6.950554 6.948777 5.093849 2.809724 2.412193 2.412240 1.408332 1.408345 0.000000 2.941099 6.387299 5.145156 9.812637 3.912916 4.457950 2.170530 1.102466 2.793552 3.486142 5.265482 6.343897 5.830107 7.663769 7.236535 8.018246 0.000000 2.957270 6.162806 3.698824 8.704322 3.300960 3.493281 2.195818 1.102149 3.528555 2.777530 4.410294 5.676657 4.649170 6.857470 6.018901 6.969484 1.790741 0.000000 3.783752 5.349767 3.704189 8.252378 2.595889 3.926243 2.176405 1.103901 2.836685 2.802687 3.829223 4.994123 4.293663 6.231188 5.675052 6.483875 1.798360 1.793317 0.000000 2.958421 3.692789 6.155874 8.699812 3.290856 3.501595 2.195765 3.528581 1.102137 2.778022 4.402844 4.642850 5.669933 6.013700 6.851624 6.964231 3.795861 4.369873 3.849172 0.000000 2.939576 5.151062 6.379155 9.812002 3.909542 4.461624 2.170461 2.794588 1.102461 3.486801 5.263459 5.831498 6.339490 7.237892 7.660253 8.017262 2.563493 3.795949 3.170066 1.790746 0.000000 3.783566 3.722125 5.333768 8.252568 2.590563 3.932437 2.176240 2.835492 1.103830 2.804602 3.826854 4.299711 4.985969 5.680337 6.225055 6.483486 3.166654 3.848814 2.654296 1.793223 1.798442 0.000000 7.987740 2.918259 5.723295 2.924223 4.631843 5.302453 6.730665 7.543025 6.756863 5.420773 3.452563 2.178525 3.915345 1.092100 3.458934 2.185430 8.519366 7.818312 7.141063 6.479932 7.834550 6.277716 0.000000 7.994121 5.723229 2.918405 2.924257 4.631770 5.305460 6.730442 6.754764 7.537851 5.422153 3.452547 3.915299 2.178575 3.458906 1.092109 2.185396 7.831507 6.484440 6.268623 7.812736 8.514685 7.132280 4.362655 0.000000 0.6040839 0.1882923 0.1578249 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8256 NPrTT= 39696 LenC2= 6974 LenP2D= 21504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2375.16208906056 -2375.15987627849 0.002212782076 -2375.38033252141 -0.220456242923 -2375.19673776003 0.183594761376 -2375.48889370726 -0.292155947224 -2375.49965713058 -0.010763423319 -2375.50040158257 -0.000744451998 -2375.50042935475 -0.000027772179 -2375.50085643420 -0.000427079448 -2375.50085576848 0.000000665719 -2375.50085713546 -0.000001366979 -2375.50085740938 -0.000000273923 -2375.50085746611 -0.000000056722 -2375.50085746964 -0.000000003535 -2375.50085746993 -0.000000000291 -2375.50085746991 0.000000000018 -2375.50085747 16 2.369000233407e+03 -8.810059547269e+03 2.471467316893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33069883e-01 -1.93377706e-02 1.18547587e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029732804 0.000461533 -0.028817110 0.023202772 -0.043017597 0.001917395 0.023220492 0.042933305 0.003232965 -0.046478294 0.000083624 -0.004891214 0.004826112 -0.000305437 0.018209820 -0.016655511 0.001099102 -0.067379664 -0.016769969 -0.000052221 0.003921930 -0.000450593 0.013575685 0.013000955 -0.000465963 -0.014039713 0.012588797 0.018677669 -0.000918142 0.056252824 -0.005465770 -0.000005350 0.000203834 -0.017769709 0.032464186 -0.001198336 -0.017767476 -0.032393664 -0.002206783 -0.003390819 -0.005861572 -0.001134009 -0.003362252 0.005899715 -0.000952427 0.027325282 -0.000060193 0.003107900 0.003488396 -0.003308278 -0.000279794 -0.001206105 0.000391200 -0.003289408 -0.001332341 -0.001858849 0.000560127 -0.001220822 -0.000276456 -0.003296287 0.003489025 0.003316915 -0.000175653 -0.001322693 0.001871315 0.000603199 -0.000149519 0.000099212 0.000010846 -0.000154715 -0.000098318 0.000010091 0.067379664 0.017512645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2375.52322087263 -2375.52323780848 -0.000016935845 -2375.52323169302 0.000006115461 -2375.52323959917 -0.000007906155 -2375.52324003446 -0.000000435282 -2375.52324004409 -0.000000009631 -2375.52324004562 -0.000000001532 -2375.52324004571 -0.000000000093 -2375.52324004574 -0.000000000028 -2375.52324004571 0.000000000032 -2375.52324005 10 2.367820175693e+03 -8.731706990978e+03 2.433035831489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736509 -100.736471 -100.730252 -100.691056 -18.843507 -18.797754 -10.063345 -10.017301 -10.008494 -10.008466 -10.004935 -10.004407 -9.959031 -9.959012 -9.913234 -9.913150 -9.215269 -9.215227 -9.209191 -9.169889 -7.041490 -7.041452 -7.035263 -7.027140 -7.027100 -7.026635 -7.026596 -7.021085 -7.020668 -6.995863 -6.981869 -6.981816 -1.047504 -0.978864 -0.861560 -0.824760 -0.819021 -0.801477 -0.769378 -0.719657 -0.707193 -0.695067 -0.649977 -0.626748 -0.592833 -0.572219 -0.541051 -0.493601 -0.476988 -0.460207 -0.447034 -0.439216 -0.429685 -0.427042 -0.412273 -0.410247 -0.390119 -0.387796 -0.376326 -0.373623 -0.359413 -0.353393 -0.343202 -0.336208 -0.335347 -0.330059 -0.302740 -0.301839 -0.295523 -0.290720 -0.288688 -0.266114 -0.257827 -0.257249 -0.253349 -0.244330 -0.084710 -0.082903 -0.080075 -0.079212 -0.046096 -0.021093 -0.019308 0.043982 0.058009 0.093106 0.101244 0.108916 0.109636 0.122653 0.130520 0.139924 0.149912 0.154220 0.175193 0.175482 0.182502 0.197514 0.197995 0.211420 0.224316 0.235520 0.247472 0.249076 0.265718 0.267797 0.297321 0.303847 0.308164 0.312977 0.320390 0.323536 0.331905 0.337579 0.351219 0.356702 0.366994 0.368644 0.373441 0.381394 0.403470 0.420181 0.424015 0.440755 0.457189 0.470147 0.482986 0.494998 0.507492 0.518043 0.527783 0.539031 0.575194 0.582165 0.605056 0.608380 0.617834 0.642253 0.665895 0.674438 0.677594 0.691433 0.699683 0.722594 0.724290 0.733400 0.751241 0.773841 0.781852 0.827338 0.837728 0.854007 0.867987 0.888083 0.908172 0.914508 0.929970 0.947218 0.953677 0.992439 1.012264 1.013048 1.049892 1.075531 1.113553 1.115740 1.129669 1.149913 1.153801 1.192000 1.221460 1.244165 1.298045 1.345903 1.650539 1.747223 5.845089 5.856916 5.859491 5.875547 5.878067 5.879595 5.889027 5.902183 5.904385 5.913569 5.919872 5.937874 8.693543 8.741324 8.836507 8.840288 22.213850 22.366339 22.466846 22.520959 22.542555 22.594577 22.601191 22.615517 22.627273 22.732801 41.501223 41.526672 217.577128 217.625058 217.746644 217.753455 137.016881 137.016881 137.016874 137.016989 29.114829 29.116091 15.956555 15.955618 15.954336 15.956454 15.956604 15.960106 15.953237 15.954726 15.956037 15.956178 21.398486 21.398468 21.398182 21.398169 20.478838 20.478837 20.478778 20.498112 20.498113 20.498299 20.498300 20.497842 20.497929 20.479231 20.497383 20.497488 2.493570 2.800337 1.875003 2.536988 2.551032 1.974931 2.711609 2.405773 2.119175 2.343354 1.361750 1.900764 1.841456 1.845095 1.746380 1.418409 1.832742 1.415420 2.151380 1.844018 1.407490 1.693112 1.514281 1.594691 1.934014 1.507019 1.652276 1.524637 1.306873 1.601593 1.733298 1.884039 1.274191 1.873559 2.360205 2.412211 2.483177 2.480760 2.284652 2.270578 2.352047 2.439638 1.793167 2.012544 1.611733 1.845062 2.729250 2.316070 2.559685 2.795609 2.775890 2.165855 2.104711 1.554786 1.318841 1.157892 1.496510 1.877019 1.548741 1.479714 1.268199 1.156198 1.654898 1.130874 1.224961 1.848002 1.289958 1.630611 1.767423 1.520090 1.247096 1.519512 1.933521 1.573205 1.372551 1.756899 1.289719 1.584861 1.201997 2.502961 1.724728 1.942228 2.109318 2.495754 1.862135 2.056835 2.259122 1.778760 2.004332 1.762942 2.096577 1.830094 1.966252 2.463113 2.699691 2.647432 2.552300 1.831612 3.282064 2.687875 2.051280 2.766037 2.939042 3.276446 2.733204 2.703457 3.092763 3.035204 3.060455 3.014493 3.027478 2.816797 2.796335 3.121708 2.789993 2.830660 2.833025 2.981636 2.933873 2.867682 2.869850 3.017091 3.013535 3.036735 3.028940 3.078701 3.152015 3.060249 3.056847 3.092968 3.076302 2.966039 2.878396 2.666535 2.676320 3.371900 3.603482 3.011186 2.606156 3.102158 3.694653 3.207793 5.169402 5.450786 16.517593 16.513357 16.515093 16.572480 16.525727 16.569033 16.567940 16.526086 16.508860 16.516820 16.518996 16.580768 34.797774 34.799547 34.893835 34.903089 57.404971 57.407187 57.405608 57.407281 57.405735 57.397959 57.395423 57.373758 57.396489 57.384786 105.845221 105.841463 561.791248 561.831996 561.997735 562.001488 2.367820175693D+03 PT1256.100S 2018-01-20T11:27:20.000+01:00 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 23 24 Cl Cl Cl Cl O O C C C C C C C C C C H H H H H H H H 0.027100 0.052283 0.052262 0.019317 -0.299473 -0.103167 -0.232379 -0.663670 -0.663667 0.282423 0.664756 -0.285313 -0.285137 -0.226928 -0.226965 -0.136253 0.242315 0.246090 0.242890 0.246088 0.242315 0.242900 0.281106 0.281108 0.00000 -18.79775 -10.06335 -10.01730 -10.00849 -10.00847 -10.00493 -10.00441 -9.95903 -9.95901 -9.91323 -9.91315 -9.21527 -9.21523 -9.20919 -9.16989 -7.04149 -7.04145 -7.03526 -7.02714 -7.02710 -7.02663 -7.02660 -7.02108 -7.02067 -6.99586 -6.98187 -6.98182 -1.04750 -0.97886 -0.86156 -0.82476 -0.81902 -0.80148 -0.76938 -0.71966 -0.70719 -0.69507 -0.64998 -0.62675 -0.59283 -0.57222 -0.54105 -0.49360 -0.47699 -0.46021 -0.44703 -0.43922 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1.34590 1.65054 1.74722 5.84509 5.85692 5.85949 5.87555 5.87807 5.87959 5.88903 5.90218 5.90438 5.91357 5.91987 5.93787 8.69354 8.74132 8.83651 8.84029 22.21385 22.36634 22.46685 22.52096 22.54255 22.59458 22.60119 22.61552 22.62727 22.73280 41.50122 41.52667 217.57713 217.62506 217.74664 217.75345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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-0.38567 -0.34857 -0.16105 -1.37687 -0.16357 -0.15294 0.88585 -0.08393 -0.30884 -0.28337 -2.06762 0.34525 1.13476 0.66061 0.70445 0.02086 -0.43537 -0.91658 0.70240 -0.44647 -0.54425 0.90764 0.82461 -0.39958 -0.39377 0.12998 -0.10087 -0.17166 0.05522 0.77204 1.21210 -0.65045 0.99579 2.63963 1.11043 0.07881 -0.03331 1.21080 0.00384 0.21467 0.01453 -0.05567 -0.32139 0.47255 -0.04880 -1.31225 -0.68116 -0.18396 0.57269 -0.24070 -0.12048 0.09206 -0.05549 -0.05739 -0.19473 -0.55016 -0.67932 -1.05296 -0.29821 -1.27588 1.02735 1.71749 -0.71150 -0.32402 -0.20604 0.19615 0.48491 -0.25581 -1.08553 -0.48524 -0.33566 -1.29557 -2.59311 -0.81902 -3.17924 0.16538 -0.35878 -0.01489 -0.01748 -0.02859 -0.07359 0.09325 -0.03313 0.05792 -0.03187 0.00307 0.00938 0.00631 -0.00843 -0.29952 0.14899 -0.16900 -0.03542 -0.08806 -0.01913 -0.10239 0.16575 -0.00495 -0.00524 0.02334 -0.01370 -0.00341 0.10713 -0.00255 -0.04717 -0.05764 0.03522 -0.03555 -0.00778 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22402 0.97442 1.01151 1.08398 0.93115 1.79360 1.80296 1.79066 0.22848 0.22759 0.22877 0.80237 0.92293 0.76421 0.78916 0.97652 0.72264 0.74385 1.22400 0.97493 1.00979 1.09452 0.92620 1.79836 1.78619 1.80256 0.22731 0.22852 0.22751 0.87099 0.71385 0.91883 0.85641 0.63169 0.96032 0.74385 1.22400 0.97493 1.00979 1.09452 0.92619 1.79835 1.78631 1.80246 0.22731 0.22850 0.22752 0.87085 0.71540 0.91742 0.85620 0.63369 0.95864 0.74384 1.22400 0.97477 1.01015 1.09229 0.92761 1.78156 1.80360 1.80215 0.22886 0.22700 0.22774 0.65487 0.93666 0.91158 0.54834 0.96142 0.96300 1.13236 0.85929 0.94534 0.91406 0.97610 1.29513 1.15910 0.18667 0.47181 0.36222 1.13257 0.85906 0.98582 0.84488 1.28708 0.99594 1.08533 0.37919 0.34797 0.21437 1.17458 0.81383 0.72325 0.74110 0.77998 0.92398 0.78239 0.10022 0.06693 0.10205 1.17424 0.81432 0.72715 0.68746 0.94149 0.86617 0.90449 0.21588 0.13570 0.17500 1.17424 0.81432 0.72715 0.68748 0.94162 0.86329 0.90730 0.21563 0.13233 0.17847 1.17473 0.81382 0.80904 0.24751 0.87307 0.71248 0.82170 0.00765 0.16478 0.06811 1.17433 0.81399 0.76405 0.24765 0.76589 0.92742 0.86635 -0.03323 -0.33167 0.17113 1.17445 0.81391 0.74415 0.69995 0.90842 0.80098 0.83986 0.04561 -0.04576 0.25062 1.17445 0.81391 0.74415 0.69994 0.90836 0.80166 0.83926 0.04552 -0.04595 0.25082 1.17434 0.81407 0.75160 0.51953 0.89483 0.94109 0.79335 0.03116 0.10179 0.20735 1.17434 0.81407 0.75160 0.51950 0.89478 0.94147 0.79301 0.03097 0.10292 0.20638 1.17448 0.81401 0.75005 0.65467 0.76582 0.94788 0.82565 -0.04273 -0.04000 0.24238 0.50746 0.25211 0.50770 0.24495 0.50542 0.25527 0.50772 0.24506 0.50746 0.25223 0.50544 0.25517 0.50524 0.20685 0.50524 0.20687 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 23 24 Cl Cl Cl Cl O O C C C C C C C C C C H H H H H H H H -0.018800 0.004174 0.004078 -0.019438 -0.302082 -0.132207 -0.208296 -0.641916 -0.641832 0.307115 0.634081 -0.232181 -0.232122 -0.229100 -0.229051 -0.092210 0.240431 0.247344 0.239310 0.247211 0.240301 0.239390 0.287910 0.287892 0.00000 -3.21145436e-01 -1.68968865e-02 1.25020366e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8163 -0.0429 3.1777 3.2811 -119.3604 -115.3167 -127.1960 -0.1077 9.4567 0.1864 1.2640 5.3077 -6.5716 -0.1077 9.4567 0.1864 13.1350 1.6951 29.0970 -2.5087 0.1711 39.2493 0.1749 0.3593 4.6345 -0.1812 -6238.0111 -1614.6163 -521.0208 -1.6843 214.1274 -0.5497 -10.4060 99.5786 -11.9076 -1214.4499 -1123.7106 -368.8896 -2.2608 35.6562 -0.0635 0 -2375.52324 4.139E-9 2.186E-4 0.9397206,3.9461131,-4.8858337,-0.0800463,7.0308198,0.138618 C01 [X(C10H8Cl4O2)] -0.3211454 -0.0168969 1.2502037 @ 0.000126848 -0.000005889 -0.000186639 0.000003161 0.000003250 0.000009798 0.000003640 0.000004056 0.000001828 -0.000006438 0.000002610 0.000011069 -0.000799838 -0.000001254 0.000497506 0.000096213 -0.000003046 0.000489766 -0.000046624 -0.000025106 0.000449304 -0.000028660 -0.000152082 -0.000096374 -0.000043165 0.000173075 -0.000108578 0.000322768 -0.000001553 -0.001209792 0.000539311 -0.000011893 0.000168161 -0.000060734 -0.000117023 -0.000030862 -0.000061187 0.000117833 -0.000034615 0.000061281 0.000013416 0.000010339 0.000062132 -0.000006258 0.000007777 -0.000161973 0.000002456 -0.000027399 0.000036337 0.000004711 0.000026220 0.000002919 0.000042626 -0.000016647 -0.000012172 0.000024501 0.000006056 -0.000001992 -0.000048055 -0.000013176 0.000031404 -0.000001163 0.000028908 -0.000021870 -0.000019327 0.000015743 -0.000022056 -0.000005993 0.000003903 -0.000019306 0.000010108 -0.000002294 293.9177999999999 AuxInfo=1/0/N:8,9,14,15,16,12,13,11,10,7,4,2,3,1,6,5/E:(1,2)(3,4)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s5s6s7;s5;s2s11;s3s11;s12;s13;s4s14s15;s8;s8;s8;s9;s9;s9;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000243734 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.9177999999999 0 1 AuxInfo=1/0/N:8,9,14,15,16,12,13,11,10,7,4,2,3,1,6,5/E:(1,2)(3,4)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s5s6s7;s5;s2s11;s3s11;s12;s13;s4s14s15;s8;s8;s8;s9;s9;s9;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2700.inp" -scrdir="/scratch/" chk=000243734-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 000243734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.001223 0.000228 0.027055 0.008488 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.973898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.3277702620 208 464 208 76 76 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 24 24 24 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 0 0 293.9177999999999 AuxInfo=1/0/N:8,9,14,15,16,12,13,11,10,7,4,2,3,1,6,5/E:(1,2)(3,4)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s5s6s7;s5;s2s11;s3s11;s12;s13;s4s14s15;s8;s8;s8;s9;s9;s9;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.762855 0.000000 5.773662 5.556037 0.000000 9.556745 5.549529 5.549677 0.000000 4.070361 3.038793 3.038604 6.033247 0.000000 3.026825 3.847267 3.852020 6.620706 2.348299 0.000000 1.904929 4.507545 4.506863 8.303837 2.395556 2.520832 0.000000 2.784217 5.594934 4.116875 8.739462 2.914946 3.535012 1.540786 0.000000 2.784119 4.121858 5.586265 8.738149 2.909437 3.540381 1.540758 2.571259 0.000000 2.774096 3.594758 3.597065 6.872858 1.443400 1.232791 1.538031 2.535728 2.536758 0.000000 5.216807 2.783893 2.783868 4.623736 1.411226 2.769342 3.726622 4.222248 4.218950 2.443037 0.000000 5.989230 1.807935 4.092375 4.083349 2.455768 3.458934 4.600162 5.365023 4.745404 3.327594 1.412990 0.000000 5.993822 4.092353 1.807957 4.083428 2.455651 3.461320 4.599887 4.745069 5.359695 3.328720 1.412949 2.425969 0.000000 7.276952 2.780210 4.631199 2.780814 3.750859 4.532136 5.957193 6.650198 6.152348 4.604399 2.463578 1.407412 2.823247 0.000000 7.280852 4.631123 2.780274 2.780891 3.750766 4.534062 5.956996 6.151920 6.645973 4.605261 2.463529 2.823192 1.407423 2.469010 0.000000 7.815156 4.081485 4.081565 1.814012 4.219473 4.954339 6.500148 6.950554 6.948776 5.093848 2.809724 2.412193 2.412240 1.408332 1.408346 0.000000 2.941099 6.387299 5.145157 9.812636 3.912916 4.457950 2.170530 1.102466 2.793552 3.486142 5.265482 6.343897 5.830106 7.663768 7.236534 8.018246 0.000000 2.957270 6.162806 3.698824 8.704322 3.300960 3.493281 2.195818 1.102149 3.528555 2.777530 4.410293 5.676657 4.649169 6.857470 6.018901 6.969484 1.790742 0.000000 3.783751 5.349767 3.704190 8.252378 2.595889 3.926243 2.176405 1.103900 2.836685 2.802688 3.829223 4.994123 4.293663 6.231189 5.675053 6.483875 1.798359 1.793317 0.000000 2.958421 3.692789 6.155875 8.699811 3.290855 3.501595 2.195765 3.528581 1.102137 2.778022 4.402843 4.642850 5.669933 6.013700 6.851624 6.964231 3.795861 4.369873 3.849172 0.000000 2.939576 5.151062 6.379156 9.812001 3.909542 4.461624 2.170462 2.794588 1.102461 3.486802 5.263459 5.831498 6.339490 7.237893 7.660254 8.017262 2.563493 3.795949 3.170066 1.790746 0.000000 3.783566 3.722125 5.333769 8.252568 2.590563 3.932436 2.176240 2.835493 1.103830 2.804602 3.826854 4.299712 4.985969 5.680338 6.225055 6.483486 3.166654 3.848814 2.654296 1.793222 1.798442 0.000000 7.987740 2.918260 5.723296 2.924223 4.631843 5.302453 6.730666 7.543026 6.756863 5.420773 3.452564 2.178525 3.915345 1.092100 3.458935 2.185430 8.519366 7.818312 7.141064 6.479932 7.834551 6.277717 0.000000 7.994121 5.723229 2.918404 2.924257 4.631771 5.305460 6.730442 6.754764 7.537851 5.422153 3.452547 3.915299 2.178575 3.458906 1.092109 2.185396 7.831506 6.484440 6.268623 7.812736 8.514685 7.132280 4.362655 0.000000 C10H8Cl4O2 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 0 0 293.9177999999999 AuxInfo=1/0/N:8,9,14,15,16,12,13,11,10,7,4,2,3,1,6,5/E:(1,2)(3,4)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClClOO1CCCC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1;s7;s7;s5s6s7;s5;s2s11;s3s11;s12;s13;s4s14s15;s8;s8;s8;s9;s9;s9;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6040839 0.1882923 0.1578250 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= 8256 NPrTT= 39696 LenC2= 6974 LenP2D= 21504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 194 194 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2375.20300632800 -2375.13988405136 0.063122276644 -2375.35955656180 -0.219672510437 -2375.22149789767 0.138058664125 -2375.49621476379 -0.274716866118 -2375.52168275026 -0.025467986468 -2375.52268826149 -0.001005511231 -2375.52283573887 -0.000147477379 -2375.52285216403 -0.000016425163 -2375.52322299532 -0.000370831287 -2375.52322225761 0.000000737709 -2375.52322356486 -0.000001307248 -2375.52322380127 -0.000000236415 -2375.52322397084 -0.000000169566 -2375.52322397694 -0.000000006108 -2375.52322397706 -0.000000000119 -2375.52322397710 -0.000000000035 -2375.52322398 17 2.367820295909e+03 -8.731707187898e+03 2.433035897749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 939524096 MDV= 703135159 LenX= 703135159 LenY= 703091454 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809734. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.34D-14 1.33D-09 XBig12= 3.21D+02 9.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.34D-14 1.33D-09 XBig12= 8.76D+01 2.56D+00. 72 vectors produced by pass 2 Test12= 1.34D-14 1.33D-09 XBig12= 7.07D-01 1.60D-01. 72 vectors produced by pass 3 Test12= 1.34D-14 1.33D-09 XBig12= 1.18D-03 5.00D-03. 61 vectors produced by pass 4 Test12= 1.34D-14 1.33D-09 XBig12= 3.69D-07 7.06D-05. 17 vectors produced by pass 5 Test12= 1.34D-14 1.33D-09 XBig12= 5.65D-11 9.61D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.33D-09 XBig12= 1.09D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.551 0.026 153.486 5.450 -0.036 94.644 338.951 0.130 290.772 11.794 -0.205 180.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1334.200S 2018-01-20T11:33:05.000+01:00 -100.73651 -100.73647 -100.73025 -100.69106 -18.84350 -18.79775 -10.06334 -10.01730 -10.00849 -10.00846 -10.00493 -10.00441 -9.95903 -9.95901 -9.91323 -9.91315 -9.21527 -9.21522 -9.20919 -9.16990 -7.04149 -7.04145 -7.03526 -7.02714 -7.02710 -7.02663 -7.02659 -7.02109 -7.02067 -6.99587 -6.98188 -6.98182 -1.04750 -0.97886 -0.86156 -0.82476 -0.81902 -0.80148 -0.76938 -0.71966 -0.70719 -0.69507 -0.64998 -0.62675 -0.59283 -0.57222 -0.54105 -0.49360 -0.47699 -0.46021 -0.44703 -0.43921 -0.42968 -0.42704 -0.41227 -0.41025 -0.39012 -0.38779 -0.37633 -0.37362 -0.35941 -0.35339 -0.34320 -0.33621 -0.33535 -0.33006 -0.30274 -0.30184 -0.29552 -0.29072 -0.28869 -0.26612 -0.25783 -0.25725 -0.25335 -0.24433 -0.08471 -0.08290 -0.08007 -0.07921 -0.04609 -0.02109 -0.01931 0.04399 0.05802 0.09311 0.10124 0.10891 0.10964 0.12266 0.13052 0.13992 0.14992 0.15424 0.17519 0.17549 0.18251 0.19754 0.19800 0.21145 0.22433 0.23552 0.24747 0.24908 0.26572 0.26782 0.29735 0.30385 0.30817 0.31298 0.32041 0.32354 0.33191 0.33759 0.35123 0.35670 0.36702 0.36865 0.37345 0.38140 0.40349 0.42018 0.42402 0.44075 0.45719 0.47016 0.48299 0.49501 0.50752 0.51803 0.52779 0.53903 0.57520 0.58216 0.60506 0.60838 0.61784 0.64226 0.66589 0.67444 0.67760 0.69144 0.69970 0.72260 0.72429 0.73341 0.75124 0.77384 0.78183 0.82734 0.83773 0.85400 0.86798 0.88808 0.90818 0.91450 0.92997 0.94723 0.95368 0.99245 1.01227 1.01305 1.04989 1.07553 1.11357 1.11574 1.12967 1.14992 1.15380 1.19199 1.22146 1.24417 1.29804 1.34590 1.65054 1.74724 5.84509 5.85692 5.85949 5.87555 5.87807 5.87959 5.88903 5.90218 5.90439 5.91359 5.91989 5.93785 8.69354 8.74132 8.83651 8.84029 22.21385 22.36634 22.46685 22.52096 22.54256 22.59458 22.60119 22.61552 22.62727 22.73280 41.50123 41.52668 217.57713 217.62505 217.74665 217.75346 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 23 24 Cl Cl Cl Cl O O C C C C C C C C C C H H H H H H H H -0.018823 0.004152 0.004076 -0.019447 -0.302164 -0.132278 -0.208221 -0.641950 -0.641823 0.307222 0.634274 -0.232205 -0.232270 -0.229080 -0.229043 -0.092214 0.240436 0.247349 0.239316 0.247212 0.240300 0.239382 0.287910 0.287889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl O O C C C C C C C C C C -0.018823 0.004152 0.004076 -0.019447 -0.302164 -0.132278 -0.208221 0.085151 0.085070 0.307222 0.634274 -0.232205 -0.232270 0.058830 0.058846 -0.092214 0.00000 3.64646492e-01 7.89731958e-03 -1.23821563e+00 2.09550786e+02 2.57519370e-02 1.53485698e+02 5.45045359e+00 -3.64266054e-02 9.46439349e+01 -3.6029 -0.0011 0.0022 0.0025 5.8368 9.0573 20.3603 34.0796 37.5540 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 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|A|A|A|A|A|A 20.1008 33.7337 37.5458 45.3863 97.4461 141.5202 148.9368 173.7373 196.8351 200.6073 203.4070 228.8137 238.5833 268.6813 289.9952 327.6342 328.3906 338.5951 349.8842 365.6783 408.1963 412.6916 506.2847 534.7906 546.6618 561.6228 624.6725 669.9989 697.9351 738.3332 759.4701 782.4192 837.9589 855.8520 863.5893 915.7191 946.9180 990.4201 1014.9889 1044.4149 1106.6390 1139.7776 1176.3504 1186.3689 1212.0737 1226.3467 1355.8611 1372.1725 1382.5183 1399.8712 1425.8173 1450.7121 1461.7672 1468.6801 1482.5543 1564.4061 1575.5307 1701.8259 3002.0953 3003.8295 3104.9439 3109.3023 3113.9640 3117.2748 3189.4067 3190.7752 7.9051 5.9904 19.6142 9.2776 16.5845 9.5459 8.7994 19.3104 4.6392 2.5651 10.6701 10.2648 1.2089 1.0348 5.6003 4.6337 2.8296 7.1061 28.6656 5.1469 7.9922 12.9737 5.0515 5.3996 7.3213 4.3180 4.7300 6.0166 7.5589 5.9425 11.2972 10.8952 5.9920 1.4325 1.3624 3.0448 1.4618 4.0803 1.2864 3.6943 2.6382 1.8799 4.0992 1.4710 3.3267 2.9637 5.8528 4.9535 1.1798 1.1863 3.3727 1.0467 1.0471 1.0550 1.0531 9.6286 8.5624 12.9016 1.0344 1.0347 1.1006 1.1001 1.1017 1.1012 1.0933 1.0941 0.0019 0.0040 0.0163 0.0113 0.0928 0.1126 0.1150 0.3434 0.1059 0.0608 0.2601 0.3166 0.0405 0.0440 0.2775 0.2931 0.1798 0.4800 2.0676 0.4055 0.7846 1.3019 0.7629 0.9099 1.2891 0.8025 1.0875 1.5913 2.1694 1.9086 3.8392 3.9298 2.4790 0.6182 0.5986 1.5043 0.7723 2.3582 0.7808 2.3742 1.9035 1.4389 3.3421 1.2199 2.8795 2.6261 6.3394 5.4951 1.3286 1.3697 4.0398 1.2979 1.3183 1.3408 1.3637 13.8839 12.5227 22.0152 5.4928 5.5009 6.2514 6.2664 6.2940 6.3049 6.5524 6.5630 0.8904 0.4148 0.4212 0.3928 0.5746 0.6288 1.0723 0.4559 0.0073 0.3694 0.6480 3.6615 0.0013 0.1795 0.0377 3.4126 1.6807 0.4970 0.0767 1.3512 5.2091 15.1215 0.0048 13.2206 4.8087 0.0377 21.5695 2.6480 0.9659 64.1354 73.5541 57.0632 7.0442 44.6563 0.0023 9.7401 0.8618 561.6709 0.0666 4.9484 14.7563 30.6552 6.6544 3.3867 70.9843 13.7998 14.1366 24.2100 16.9670 20.9197 178.2552 7.2916 2.1869 10.9247 32.7167 67.9095 57.5177 131.6319 6.8670 8.3818 2.9310 21.9678 5.7184 23.7472 3.4160 1.2032 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.22 0.00 0.09 -0.07 -0.15 -0.09 -0.07 0.15 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.01 -0.14 -0.20 -0.02 -0.14 0.20 0.00 0.06 0.00 0.00 -0.07 0.00 0.04 -0.05 -0.07 -0.04 -0.05 0.07 0.04 -0.02 -0.07 -0.04 -0.02 0.07 0.00 0.00 0.00 0.02 -0.19 -0.21 0.01 -0.04 -0.33 0.02 -0.27 -0.20 -0.01 -0.05 0.33 -0.02 -0.19 0.21 -0.03 -0.27 0.19 0.08 0.00 -0.13 -0.08 0.00 0.13 0.00 0.05 0.00 -0.09 0.11 -0.03 0.09 0.11 0.02 0.00 -0.07 0.01 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 -0.11 0.00 -0.02 -0.22 -0.16 0.02 -0.22 0.16 0.00 -0.07 0.00 0.00 0.10 0.00 -0.04 0.07 -0.01 0.04 0.07 0.00 -0.04 0.02 0.00 0.04 0.02 0.00 0.00 0.00 0.00 -0.02 -0.29 -0.16 -0.04 -0.14 -0.27 -0.02 -0.31 -0.16 0.04 -0.14 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