Gaussian 09 GINC-KIMIK2033 CBGUSER 000092392 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.2993999999999 0 1 AuxInfo=1/0/N:16,17,15,19,12,13,11,18,9,8,14,10,7,3,4,2,6,5,1/E:(1,2)(5,6)(14,15)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s10;s11;s12;s13;s6s14s15;s7s16s17;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4424.inp" -scrdir="/scratch/" chk=000092392.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 14 15 15 16 16 17 17 10 11 12 13 14 18 19 9 10 11 12 13 14 15 16 17 18 18 20 19 21 19 22 1.7432 1.7315 1.7308 1.7311 1.7406 1.7311 1.7211 1.4552 1.3956 1.3956 1.395 1.3949 1.3949 1.395 1.395 1.3948 1.3949 1.3951 1.0882 1.3949 1.088 1.3951 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 4 4 9 5 5 10 11 11 18 12 12 19 13 13 19 6 6 14 7 7 16 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 12 13 13 8 14 14 8 15 15 9 16 16 9 17 17 10 18 18 18 20 20 19 21 21 19 22 22 14 15 15 16 17 17 120.4923 119.5878 119.9199 119.9984 120.0147 119.9869 119.5894 120.3685 120.0421 122.3082 117.6583 120.0335 122.2473 117.7348 120.0177 122.2306 117.7574 120.0116 120.4592 119.5384 120.0023 120.0015 119.96 120.0385 119.9818 120.1854 119.8327 119.9933 120.1772 119.8295 122.7036 117.2957 120.0007 120.0117 119.9794 120.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 4 4 9 9 5 5 10 10 11 11 20 20 12 12 21 21 13 13 22 22 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 13 12 13 1 14 1 14 2 15 2 15 3 16 3 16 4 17 4 17 5 18 5 18 18 20 18 20 19 21 19 21 19 22 19 22 6 15 6 15 6 14 6 14 7 17 7 17 7 16 7 16 -89.9518 90.0679 90.0034 -89.977 -0.0142 179.9691 -179.9692 0.0141 0.064 -179.979 -179.9805 -0.0235 0.1966 -179.9621 -179.823 0.0182 0.2056 179.9914 -179.7748 0.011 -0.0599 179.9879 179.957 0.0048 179.9731 -0.0208 0.0141 -179.9797 179.81 -0.1531 -0.0383 179.9986 179.7751 -0.1397 -0.0202 -179.935 0.0247 -179.9668 179.9774 -0.0142 -179.9873 0.0047 0.0066 179.9986 179.8778 0.0292 -0.159 179.9924 -179.8486 0.0001 0.0665 179.9151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 11026 NPrTT= 51761 LenC2= 8763 LenP2D= 26192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.95D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01359 0.01892 0.01893 0.02148 0.02151 0.02152 0.02154 0.02154 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02160 0.15030 0.16000 0.16003 0.16012 0.23501 0.23514 0.24528 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25010 0.25030 0.25237 0.27988 0.31260 0.31608 0.32370 0.32410 0.32427 0.33190 0.35022 0.35045 0.35094 0.37812 0.42430 0.42531 0.42692 0.42729 0.46323 0.46421 0.46451 0.46460 0.46468 0.46474 0.46553 0.50531 RFO step: Lambda=-8.70423817D-06. 1 2 0.00105961 0.00000068 0.00000043 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41236 3.42322 3.42743 3.42746 3.39976 3.41083 3.42584 2.82694 2.68076 2.67512 2.67907 2.67908 2.67474 2.65542 2.66003 2.66002 2.67257 2.65916 2.06419 2.66008 2.06403 2.66009 2.06403 2.11724 2.12479 2.04115 2.12793 2.12790 2.02735 2.06567 2.08740 2.13012 2.08522 2.05802 2.13994 2.07873 2.05607 2.14839 2.07875 2.05605 2.14839 2.10902 2.10374 2.07043 2.07321 2.10972 2.10025 2.05504 2.11003 2.11811 2.05504 2.11006 2.11808 2.10896 2.06271 2.11151 2.07551 2.07552 2.13216 -1.57243 1.57159 1.56938 -1.56979 0.00037 -3.14141 -3.14143 -0.00002 -0.00008 3.14140 -3.14146 0.00002 0.00321 -3.14076 -3.14068 -0.00147 -0.00315 3.14032 3.14074 0.00102 -0.00029 3.14140 3.14149 0.00000 3.14149 -0.00009 0.00001 -3.14157 3.14014 -0.00097 0.00090 -3.14021 -3.13978 0.00093 -0.00004 3.14067 0.00016 -3.14146 -3.14153 0.00003 3.14153 -0.00003 -0.00008 3.14155 -3.14121 0.00019 -0.00010 3.14129 3.14080 -0.00060 0.00010 -3.14130 -0.00038 0.00007 0.00014 0.00014 -0.00108 -0.00032 0.00025 -0.00122 -0.00005 -0.00040 -0.00035 -0.00035 -0.00047 -0.00016 -0.00017 -0.00017 -0.00027 -0.00006 -0.00013 -0.00024 -0.00014 -0.00024 -0.00014 0.00010 -0.00001 -0.00009 0.00006 0.00005 -0.00011 0.00006 -0.00014 0.00008 0.00009 -0.00025 0.00016 0.00010 -0.00027 0.00017 0.00010 -0.00027 0.00016 -0.00008 0.00013 -0.00005 -0.00023 0.00008 0.00015 -0.00021 0.00015 0.00006 -0.00021 0.00015 0.00006 0.00021 -0.00034 0.00013 -0.00010 -0.00010 0.00019 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 0.00172 0.00196 0.00195 -0.00012 0.00110 0.00212 -0.00144 -0.00017 -0.00049 -0.00032 -0.00032 -0.00040 -0.00039 -0.00027 -0.00027 -0.00051 -0.00014 -0.00031 -0.00036 -0.00041 -0.00036 -0.00041 0.00018 0.00047 -0.00064 0.00049 0.00048 -0.00097 -0.00045 0.00010 0.00035 -0.00058 -0.00038 0.00097 -0.00051 -0.00049 0.00100 -0.00050 -0.00050 0.00100 0.00032 0.00004 -0.00035 -0.00097 0.00043 0.00054 -0.00108 0.00056 0.00053 -0.00108 0.00055 0.00053 -0.00032 -0.00034 0.00066 -0.00057 -0.00056 0.00113 0.00013 -0.00006 0.00015 -0.00005 0.00004 0.00001 0.00003 0.00000 0.00003 -0.00005 0.00004 -0.00003 -0.00021 -0.00027 -0.00002 -0.00008 0.00049 0.00014 0.00031 -0.00004 -0.00003 0.00000 -0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00004 0.00008 -0.00005 0.00014 0.00002 -0.00024 -0.00012 0.00010 0.00023 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00023 -0.00008 -0.00010 0.00005 0.00011 -0.00004 -0.00002 -0.00017 -0.00177 -0.00062 -0.00055 -0.00055 -0.00339 -0.00152 -0.00028 -0.00215 0.00019 -0.00041 -0.00042 -0.00044 -0.00064 0.00005 -0.00006 -0.00006 -0.00009 0.00010 -0.00014 -0.00016 -0.00007 -0.00016 -0.00007 0.00036 -0.00027 -0.00009 0.00000 -0.00002 0.00002 0.00059 -0.00072 0.00013 0.00066 -0.00083 0.00017 0.00067 -0.00079 0.00012 0.00067 -0.00078 0.00011 -0.00056 0.00063 -0.00007 -0.00031 0.00000 0.00031 -0.00020 0.00040 -0.00019 -0.00019 0.00038 -0.00019 0.00107 -0.00125 0.00017 -0.00008 -0.00008 0.00016 0.00029 -0.00026 0.00019 -0.00036 -0.00016 -0.00003 -0.00007 0.00006 -0.00011 0.00017 -0.00019 0.00008 -0.00058 -0.00032 -0.00006 0.00020 0.00000 0.00098 -0.00052 0.00045 0.00010 -0.00001 -0.00003 -0.00015 0.00014 0.00014 -0.00014 -0.00013 -0.00034 0.00021 -0.00061 -0.00005 0.00030 0.00036 -0.00066 -0.00060 -0.00003 -0.00003 0.00009 0.00009 0.00005 0.00004 0.00005 0.00004 0.00064 0.00039 0.00009 -0.00017 -0.00004 0.00022 -0.00010 0.00016 -0.00077 0.00110 0.00141 0.00140 -0.00350 -0.00042 0.00184 -0.00359 0.00002 -0.00090 -0.00074 -0.00075 -0.00104 -0.00033 -0.00033 -0.00032 -0.00060 -0.00004 -0.00045 -0.00052 -0.00048 -0.00052 -0.00048 0.00054 0.00020 -0.00074 0.00049 0.00047 -0.00095 0.00014 -0.00062 0.00048 0.00008 -0.00122 0.00114 0.00016 -0.00128 0.00112 0.00017 -0.00128 0.00111 -0.00024 0.00067 -0.00042 -0.00128 0.00044 0.00085 -0.00129 0.00095 0.00033 -0.00127 0.00094 0.00034 0.00075 -0.00158 0.00083 -0.00064 -0.00065 0.00129 0.00042 -0.00033 0.00034 -0.00041 -0.00012 -0.00002 -0.00004 0.00006 -0.00008 0.00013 -0.00015 0.00005 -0.00079 -0.00059 -0.00009 0.00012 0.00049 0.00112 -0.00022 0.00041 0.00007 -0.00001 -0.00003 -0.00011 0.00010 0.00011 -0.00010 -0.00009 -0.00026 0.00017 -0.00046 -0.00004 0.00006 0.00024 -0.00056 -0.00037 -0.00003 -0.00002 0.00005 0.00006 0.00005 0.00004 0.00004 0.00003 0.00042 0.00031 -0.00001 -0.00012 0.00007 0.00018 -0.00011 -0.00001 3.41160 3.42432 3.42884 3.42886 3.39625 3.41041 3.42768 2.82335 2.68078 2.67421 2.67833 2.67833 2.67370 2.65509 2.65970 2.65970 2.67197 2.65912 2.06374 2.65956 2.06355 2.65957 2.06355 2.11778 2.12499 2.04042 2.12842 2.12837 2.02640 2.06581 2.08678 2.13060 2.08531 2.05680 2.14108 2.07890 2.05478 2.14951 2.07892 2.05477 2.14949 2.10878 2.10440 2.07001 2.07193 2.11015 2.10110 2.05375 2.11099 2.11844 2.05377 2.11100 2.11842 2.10972 2.06113 2.11234 2.07486 2.07487 2.13345 -1.57201 1.57126 1.56972 -1.57019 0.00025 -3.14143 -3.14147 0.00004 -0.00015 3.14153 3.14157 0.00007 0.00242 -3.14135 -3.14077 -0.00135 -0.00266 3.14144 3.14052 0.00143 -0.00022 3.14139 3.14146 -0.00011 3.14159 0.00002 -0.00010 3.14152 3.13988 -0.00080 0.00043 -3.14025 -3.13972 0.00117 -0.00060 3.14029 0.00014 -3.14148 -3.14148 0.00008 3.14158 0.00002 -0.00003 3.14159 -3.14079 0.00050 -0.00012 3.14117 3.14087 -0.00042 -0.00002 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001222 0.000209 0.005689 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.186034e-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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 14 15 15 16 16 17 17 10 11 12 13 14 18 19 9 10 11 12 13 14 15 16 17 18 18 20 19 21 19 22 1.8057 1.8115 1.8137 1.8137 1.7991 1.8049 1.8129 1.496 1.4186 1.4156 1.4177 1.4177 1.4154 1.4052 1.4076 1.4076 1.4143 1.4072 1.0923 1.4077 1.0922 1.4077 1.0922 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 4 4 9 5 5 10 11 11 18 12 12 19 13 13 19 6 6 14 7 7 16 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 12 13 13 8 14 14 8 15 15 9 16 16 9 17 17 10 18 18 18 20 20 19 21 21 19 22 22 14 15 15 16 17 17 121.3089 121.7415 116.9495 121.9213 121.9197 116.1588 118.354 119.599 122.047 119.4746 117.916 122.6095 119.1026 117.8039 123.0935 119.1034 117.803 123.0935 120.838 120.5351 118.6268 118.7864 120.8779 120.3357 117.7453 120.8961 121.3587 117.7452 120.8975 121.3573 120.8347 118.1846 120.9807 118.9178 118.9185 122.1637 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 4 4 9 9 5 5 10 10 11 11 20 20 12 12 21 21 13 13 22 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 12 13 12 13 1 14 1 14 2 15 2 15 3 16 3 16 4 17 4 17 5 18 5 18 18 20 18 20 19 21 19 21 19 22 19 22 6 15 6 15 6 14 6 14 7 17 7 17 7 16 7 -90.0936 90.0455 89.9188 -89.9421 0.0213 -179.9894 -179.9905 -0.0013 -0.0044 179.9892 180.0075 0.0011 0.1839 -179.9524 -179.9477 -0.084 -0.1805 179.9269 179.951 0.0585 -0.0168 179.9892 179.9941 0.0001 179.994 -0.0053 0.0004 180.0011 179.9167 -0.0554 0.0514 -179.9208 -179.896 0.0531 -0.0022 179.947 0.0094 -179.9926 -179.9966 0.0015 179.9964 -0.0017 -0.0043 179.9976 -179.9779 0.0108 -0.0059 179.9829 179.9544 -0.0343 0.0055 -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 0 392.2993999999999 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10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 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0 0 0 0 0 0 392.2993999999999 AuxInfo=1/0/N:16,17,15,19,12,13,11,18,9,8,14,10,7,3,4,2,6,5,1/E:(1,2)(5,6)(14,15)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s10;s11;s12;s13;s6s14s15;s7s16s17;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562245 0.000000 4.107854 4.137461 0.000000 4.107141 4.138325 5.580010 0.000000 3.229646 6.422124 5.924526 5.923084 0.000000 5.588371 5.509217 6.633051 6.632482 3.253455 0.000000 6.584558 6.633174 5.534273 5.534285 9.615021 10.796862 0.000000 2.776012 2.794456 3.106855 3.106853 4.134870 4.650577 6.146447 0.000000 3.069345 3.108915 2.792974 2.793004 5.336146 6.146466 4.650497 1.495951 0.000000 1.805745 4.095874 3.698514 3.697764 2.801914 4.111187 6.990172 1.418595 2.540834 0.000000 4.079382 1.811492 3.700706 3.701031 4.610957 4.072872 6.994893 1.415610 2.543619 2.415906 0.000000 3.663444 3.703652 1.813718 4.088864 6.108904 7.000356 4.082272 2.547652 1.417704 3.437800 3.440217 0.000000 3.663060 3.704088 4.088841 1.813735 6.108275 7.000115 4.082277 2.547637 1.417708 3.437426 3.440369 2.406646 0.000000 2.790866 4.623110 4.656572 4.655683 1.799074 2.806192 8.390168 2.479242 3.850258 1.415411 2.811884 4.723301 4.722903 0.000000 4.622693 2.763971 4.653624 4.653601 4.112685 2.763531 8.385629 2.474371 3.846071 2.816957 1.405189 4.718504 4.718495 2.455414 0.000000 4.615786 4.660865 2.766352 4.626385 7.368427 8.394359 2.781363 3.855097 2.484053 4.718803 4.722293 1.407628 2.812835 6.061504 6.056724 0.000000 4.615786 4.660905 4.626371 2.766350 7.368087 8.394146 2.781379 3.855083 2.484054 4.718655 4.722270 2.812837 1.407623 6.061289 6.056606 2.464275 0.000000 4.100491 4.076954 5.053234 5.052704 2.796823 1.804935 8.992428 2.845983 4.341933 2.433439 2.420542 5.231913 5.231682 1.414262 1.407165 6.614731 6.614539 0.000000 4.998761 5.046408 4.072500 4.072507 7.897471 8.984006 1.812878 4.333569 2.837619 5.214307 5.218332 2.409938 2.409937 6.602263 6.597499 1.407654 1.407659 7.179550 0.000000 5.715010 2.890976 5.386264 5.386408 4.970723 2.885104 9.104247 3.461552 4.720874 3.909278 2.177889 5.529425 5.529493 3.444465 1.092322 6.821287 6.821172 2.173920 7.356358 0.000000 5.348178 5.391854 2.892448 5.718620 8.067905 9.109892 2.926711 4.727432 3.469449 5.527469 5.531138 2.180210 3.905061 6.823562 6.819059 1.092237 3.455506 7.370540 2.185102 7.545684 0.000000 5.348192 5.391924 5.718606 2.892460 8.067376 9.109565 2.926711 4.727427 3.469461 5.527263 5.531119 3.905063 2.180222 6.823243 6.818891 3.455496 1.092237 7.370256 2.185093 7.545517 4.361327 0.000000 0.3479797 0.1236138 0.1177946 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= 230 230 230 230 230 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= 11026 NPrTT= 51761 LenC2= 8671 LenP2D= 25807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 229 229 230 230 230 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3677.93230042369 -3677.97680358153 -0.044503157837 -3678.19135831113 -0.214554729600 -3678.18763529858 0.003723012548 -3678.24353315089 -0.055897852313 -3678.24572763943 -0.002194488537 -3678.24605387844 -0.000326239007 -3678.24606380610 -0.000009927664 -3678.24606973395 -0.000005927845 -3678.24642759966 -0.000357865711 -3678.24642833098 -0.000000731322 -3678.24642818507 0.000000145908 -3678.24642838274 -0.000000197671 -3678.24642838704 -0.000000004301 -3678.24642838762 -0.000000000572 -3678.24642838767 -0.000000000058 -3678.24642838774 -0.000000000063 -3678.24642839 17 3.668429652903e+03 -1.352737984124e+04 3.775188103369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428523. IVT= 212130 IEndB= 212130 NGot= 939524096 MDV= 431192586 LenX= 431192586 LenY= 431128641 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12562162e-01 3.50996473e-01 -3.08726580e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.012104584 -0.024222072 0.000177201 -0.021865932 0.027850769 -0.000204260 0.019698326 0.001270869 -0.029948990 0.019575247 0.001687306 0.029796314 0.017288928 -0.024652648 0.000165736 0.034703264 0.001689924 -0.000018319 -0.041609843 -0.003322587 -0.000004610 -0.003515026 0.003793421 -0.000077992 0.009536939 -0.000789410 -0.000058027 0.008567170 0.014580439 -0.000109176 0.026627209 -0.016962942 0.000164246 -0.026309774 -0.001890242 0.021163221 -0.026173405 -0.001904252 -0.021014257 0.002085975 0.000625233 0.000042623 0.002291383 0.009962468 -0.000084115 -0.009835138 -0.000848529 -0.013356694 -0.009947259 -0.000628155 0.013351632 -0.021396066 0.008661387 -0.000073031 0.033549692 0.002712142 0.000108104 0.002163283 0.002661662 -0.000019734 -0.001654833 -0.000157658 -0.003773506 -0.001675554 -0.000117125 0.003773633 0.041609843 0.014798213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3678.27030589923 -3678.27036714440 -0.000061245168 -3678.27035749647 0.000009647929 -3678.27039262400 -0.000035127530 -3678.27039439209 -0.000001768088 -3678.27039447637 -0.000000084280 -3678.27039448123 -0.000000004857 -3678.27039448205 -0.000000000827 -3678.27039448233 -0.000000000274 -3678.27039448233 0.000000000002 -3678.27039448 10 3.666973321498e+03 -1.341328175319e+04 3.718991328380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428523. IVT= 212130 IEndB= 212130 NGot= 939524096 MDV= 431192586 LenX= 431192586 LenY= 431128641 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -100.735452 -100.734800 -100.734765 -100.732766 -100.731271 -100.731270 -100.729959 -10.013330 -10.011551 -10.010669 -10.007243 -10.006540 -10.006529 -10.004305 -9.979184 -9.975463 -9.959926 -9.955468 -9.955455 -9.214283 -9.213651 -9.213521 -9.211664 -9.210190 -9.210177 -9.208915 -7.040609 -7.040092 -7.039983 -7.037746 -7.036212 -7.036211 -7.034943 -7.026269 -7.025557 -7.025393 -7.025389 -7.024821 -7.024486 -7.023628 -7.023056 -7.022185 -7.022183 -7.021603 -7.021601 -7.020861 -7.020378 -0.880502 -0.862355 -0.832089 -0.826934 -0.819348 -0.816347 -0.796398 -0.769560 -0.765363 -0.735143 -0.702610 -0.694892 -0.680578 -0.600138 -0.582817 -0.582261 -0.562757 -0.511100 -0.496082 -0.483634 -0.475379 -0.445162 -0.438045 -0.426512 -0.425344 -0.422555 -0.411017 -0.401298 -0.393796 -0.379466 -0.372434 -0.370528 -0.352944 -0.343491 -0.338038 -0.336055 -0.311566 -0.310570 -0.300618 -0.298623 -0.298031 -0.296092 -0.289778 -0.286452 -0.286360 -0.278937 -0.252499 -0.249918 -0.248842 -0.242870 -0.092267 -0.089166 -0.085334 -0.084226 -0.080378 -0.072034 -0.038182 -0.020496 -0.014919 -0.013782 0.006214 0.045240 0.049855 0.107190 0.121917 0.127806 0.133591 0.140972 0.175804 0.182826 0.186339 0.212253 0.222335 0.238545 0.239215 0.247682 0.250879 0.273159 0.289278 0.297731 0.300036 0.307637 0.311705 0.318107 0.324475 0.325344 0.336894 0.345113 0.347985 0.350408 0.351886 0.359668 0.377740 0.380167 0.385222 0.389555 0.396803 0.399960 0.411256 0.431267 0.435487 0.455321 0.466006 0.475720 0.484847 0.494070 0.495878 0.531613 0.536061 0.539527 0.546093 0.551973 0.577892 0.603998 0.613875 0.614264 0.621714 0.629586 0.643113 0.657145 0.662653 0.675621 0.694182 0.710694 0.714605 0.720754 0.722423 0.726134 0.729708 0.746779 0.757436 0.759545 0.760901 0.785582 0.812689 0.850322 0.854616 0.885519 0.894431 0.908344 0.919051 0.924093 0.933700 0.940725 0.993151 1.006933 1.025850 1.030602 1.126017 1.141797 1.152832 1.157186 1.189003 1.210958 1.233828 1.250209 1.337643 1.361435 5.820682 5.827130 5.847718 5.853063 5.857200 5.861467 5.866600 5.870606 5.872309 5.878135 5.878728 5.880969 5.884639 5.889438 5.891253 5.894023 5.894642 5.904754 5.913568 5.935884 5.972090 8.666730 8.725798 8.827803 8.836384 8.846846 8.869403 8.928765 22.176572 22.376302 22.488500 22.518765 22.532733 22.542778 22.626220 22.633277 22.637887 22.646391 22.744094 22.758386 217.554689 217.618080 217.737300 217.749270 217.758261 217.781353 217.846172 137.016811 137.016852 137.016840 137.016834 137.016829 137.016838 137.016866 15.955050 15.955775 15.955282 15.955065 15.954643 15.955963 15.956487 15.953544 15.953518 15.953537 15.953003 15.954346 21.398426 21.398345 21.398478 21.398316 21.398309 21.398271 21.398164 20.478632 20.478438 20.478573 20.478857 20.478884 20.478895 20.478795 20.497892 20.497971 20.498149 20.498455 20.498416 20.498796 20.497796 20.498035 20.497720 20.497754 20.497980 20.497990 20.497759 20.497935 1.795295 1.854450 2.338632 2.460989 2.540204 2.609545 2.951378 2.717685 2.710815 2.137663 2.110032 2.281758 2.285108 1.985810 1.900788 1.857906 1.897269 1.490849 1.374698 1.356645 1.835511 2.265078 1.974767 1.803298 2.065521 1.663695 1.172573 1.235873 2.135370 1.924096 1.781917 1.958552 1.635712 1.764892 1.787299 1.780654 2.269894 2.302984 2.424422 2.407508 2.417289 2.419475 2.386585 2.293893 2.307367 2.599141 1.861460 1.794150 1.870498 2.003559 2.656420 1.690627 1.725859 1.796469 1.630134 2.813915 2.882571 2.802906 2.768604 2.839746 2.997905 1.982263 1.910438 1.571425 1.525621 1.202478 1.545723 1.413366 1.124322 1.435228 1.191286 1.654605 1.876798 1.557588 1.299432 1.540194 1.305240 1.758767 1.497646 1.760053 1.538914 1.951114 1.387482 2.025192 1.874405 2.477010 2.248712 1.596865 2.141941 1.732640 2.119185 1.934615 2.293970 2.250688 2.298346 1.682604 1.662268 1.832123 2.156702 1.504047 1.822686 1.804734 2.651082 2.434847 2.507549 2.888124 2.553044 3.169668 2.421087 2.743698 2.170666 3.284479 2.090471 3.055849 3.115356 3.199834 3.176006 3.176708 3.152384 3.105697 3.210956 3.338702 3.180215 3.096181 3.119953 3.065948 2.891183 2.722481 3.088219 2.740823 2.996072 2.820327 2.802370 3.002657 2.782490 3.093886 2.821046 3.105789 3.080732 3.095632 3.067575 3.049827 3.015675 3.183854 3.011426 3.241002 3.115497 3.077521 3.751429 3.662183 3.742930 3.406757 3.304224 3.705464 3.861026 3.196026 3.602877 3.271035 16.523622 16.518450 16.518844 16.516544 16.570152 16.513158 16.515218 16.534729 16.551933 16.522258 16.513407 16.569509 16.538624 16.580499 16.564178 16.551924 16.569032 16.558701 16.508537 16.518251 16.505215 34.804782 34.822970 34.891086 34.895417 34.898239 34.905357 34.931366 57.407359 57.403115 57.405514 57.406897 57.407713 57.405718 57.397325 57.396490 57.404000 57.391481 57.381616 57.392270 561.785659 561.850562 561.983974 561.997076 562.004987 562.031439 562.104458 3.666973321498D+03 PT1116.600S 2017-06-20T01:50:17.000+02:00 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H 0.066402 0.040442 0.034052 0.033865 0.068544 0.057969 0.024747 0.589975 0.540236 -0.285897 -0.361767 -0.304887 -0.304716 -0.095988 -0.216196 -0.204999 -0.204888 -0.159696 -0.164007 0.285547 0.280636 0.280626 0.00000 -100.73127 -100.72996 -10.01333 -10.01155 -10.01067 -10.00724 -10.00654 -10.00653 -10.00431 -9.97918 -9.97546 -9.95993 -9.95547 -9.95545 -9.21428 -9.21365 -9.21352 -9.21166 -9.21019 -9.21018 -9.20891 -7.04061 -7.04009 -7.03998 -7.03775 -7.03621 -7.03621 -7.03494 -7.02627 -7.02556 -7.02539 -7.02539 -7.02482 -7.02449 -7.02363 -7.02306 -7.02218 -7.02218 -7.02160 -7.02160 -7.02086 -7.02038 -0.88050 -0.86235 -0.83209 -0.82693 -0.81935 -0.81635 -0.79640 -0.76956 -0.76536 -0.73514 -0.70261 -0.69489 -0.68058 -0.60014 -0.58282 -0.58226 -0.56276 -0.51110 -0.49608 -0.48363 -0.47538 -0.44516 -0.43804 -0.42651 -0.42534 -0.42256 -0.41102 -0.40130 -0.39380 -0.37947 -0.37243 -0.37053 -0.35294 -0.34349 -0.33804 -0.33606 -0.31157 -0.31057 -0.30062 -0.29862 -0.29803 -0.29609 -0.28978 -0.28645 -0.28636 -0.27894 -0.25250 -0.24992 -0.24884 -0.24287 -0.09227 -0.08917 -0.08533 -0.08423 -0.08038 -0.07203 -0.03818 -0.02050 -0.01492 -0.01378 0.00621 0.04524 0.04985 0.10719 0.12192 0.12781 0.13359 0.14097 0.17580 0.18283 0.18634 0.21225 0.22233 0.23855 0.23922 0.24768 0.25088 0.27316 0.28928 0.29773 0.30004 0.30764 0.31171 0.31811 0.32447 0.32534 0.33689 0.34511 0.34799 0.35041 0.35189 0.35967 0.37774 0.38017 0.38522 0.38955 0.39680 0.39996 0.41126 0.43127 0.43549 0.45532 0.46601 0.47572 0.48485 0.49407 0.49588 0.53161 0.53606 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97515 1.00933 1.09697 0.92571 1.79963 1.78507 1.80233 0.22718 0.22855 0.22736 0.88802 0.70008 0.91759 0.85568 0.60892 0.94896 0.74385 1.22400 0.97497 1.00964 1.09363 0.93024 1.79703 1.78773 1.80244 0.22747 0.22835 0.22746 0.85359 0.73382 0.91780 0.82937 0.66151 0.95752 0.74385 1.22400 0.97496 1.00969 1.09314 0.93172 1.79866 1.80238 1.78618 0.22735 0.22747 0.22850 0.87412 0.91691 0.71370 0.86164 0.95760 0.63616 0.74385 1.22400 0.97496 1.00969 1.09314 0.93173 1.79866 1.80236 1.78620 0.22735 0.22748 0.22850 0.87415 0.91662 0.71396 0.86170 0.95718 0.63654 0.74385 1.22398 0.97511 1.00943 1.09844 0.91596 1.79633 1.78817 1.80249 0.22749 0.22826 0.22753 0.84575 0.74035 0.91796 0.79181 0.65699 0.95710 0.74385 1.22399 0.97496 1.00978 1.09597 0.92081 1.78101 1.80363 1.80248 0.22892 0.22688 0.22761 0.64780 0.93889 0.91690 0.53346 0.93643 0.96288 0.74384 1.22400 0.97478 1.01010 1.09233 0.92689 1.78135 1.80235 1.80361 0.22887 0.22773 0.22700 0.65228 0.91407 0.93692 0.54332 0.96787 0.96121 1.17430 0.81383 0.74722 0.37926 0.89813 0.89147 0.82306 -0.13913 -0.35607 0.22571 1.17429 0.81383 0.74598 0.38906 0.89423 0.82902 0.89236 -0.13160 0.22868 -0.33054 1.17444 0.81379 0.73571 0.74749 0.89785 0.80450 0.84174 -0.03890 0.01179 0.24459 1.17446 0.81380 0.74074 0.74079 0.89304 0.81645 0.83123 0.06590 -0.03098 0.24873 1.17449 0.81378 0.74275 0.73556 0.90634 0.82612 0.80088 0.02851 0.24776 -0.03249 1.17449 0.81378 0.74275 0.73557 0.90637 0.82593 0.80104 0.02848 0.24780 -0.03254 1.17438 0.81393 0.73254 0.67950 0.87528 0.82716 0.86224 -0.04912 -0.06934 0.23835 1.17433 0.81404 0.75142 0.50698 0.89732 0.94206 0.79152 0.01060 0.13494 0.20997 1.17433 0.81404 0.75076 0.51477 0.89811 0.79300 0.93993 0.02235 0.21062 0.10603 1.17433 0.81404 0.75076 0.51477 0.89812 0.79291 0.94001 0.02236 0.21035 0.10628 1.17444 0.81393 0.74061 0.69593 0.77868 0.93227 0.83687 -0.03357 -0.07681 0.24136 1.17450 0.81399 0.75033 0.66384 0.76519 0.81969 0.95127 -0.04877 0.24521 -0.03941 0.50497 0.20521 0.50549 0.20654 0.50549 0.20654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H 0.035634 -0.000433 -0.008015 -0.008030 0.052980 0.023752 -0.018541 0.542241 0.494692 -0.233008 -0.294154 -0.243714 -0.243663 -0.084912 -0.233186 -0.223932 -0.223938 -0.103710 -0.095828 0.289813 0.287975 0.287975 0.00000 -3.08347334e-01 3.56222964e-01 -2.84445071e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7837 0.9054 -0.0072 1.1975 -156.0927 -156.8152 -155.4754 4.4713 -0.0354 0.0123 0.0351 -0.6875 0.6524 4.4713 -0.0354 0.0123 -50.9546 31.7376 -0.2195 -3.9522 21.8803 -0.1835 -32.3989 7.4201 -0.1439 -0.2244 -8252.1662 -1933.7621 -1513.3551 113.7183 -1.5375 97.9369 1.1571 -1.3479 2.5605 -1660.0277 -1555.7272 -604.3303 0.8883 -0.4676 31.4930 0 -3678.2703945 8.058E-9 3.493E-4 0.0260799,-0.5111115,0.4850316,3.3243269,-0.0263507,0.0091544 C01 [X(C12H3Cl7)] -0.3083473 0.356223 -0.0028445 @ 0.000208084 0.000312425 -0.000001498 0.000050506 0.000113314 -0.000003005 -0.000024518 0.000002520 -0.000178522 -0.000025256 0.000001209 0.000175607 -0.000675452 0.000842129 -0.000007983 -0.000337896 0.000113711 -0.000000745 -0.000246329 -0.000010852 0.000000772 -0.001113939 0.000130037 0.000005250 0.000983512 0.000164271 -0.000001083 0.000273528 -0.000129294 -0.000007784 0.000021976 -0.000760854 0.000015084 -0.000037598 -0.000020160 0.000812972 -0.000032204 0.000016987 -0.000809806 0.000358101 -0.000728392 0.000009494 0.000197051 0.000490727 -0.000006934 -0.000155399 0.000009090 -0.000328411 -0.000154544 -0.000031416 0.000322207 -0.000111211 -0.000498935 0.000002064 0.000840615 0.000078841 0.000000585 -0.000077923 -0.000112850 0.000000478 0.000028867 0.000009073 0.000141749 0.000030029 0.000008420 -0.000140490 392.2993999999999 AuxInfo=1/0/N:16,17,15,19,12,13,11,18,9,8,14,10,7,3,4,2,6,5,1/E:(1,2)(5,6)(14,15)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s10;s11;s12;s13;s6s14s15;s7s16s17;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000092392 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 392.2993999999999 0 1 AuxInfo=1/0/N:16,17,15,19,12,13,11,18,9,8,14,10,7,3,4,2,6,5,1/E:(1,2)(5,6)(14,15)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s10;s11;s12;s13;s6s14s15;s7s16s17;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4798.inp" -scrdir="/scratch/" chk=000092392-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 000092392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001170 0.000356 0.006341 0.001724 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.034734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2349.0467447598 252 552 252 97 97 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 0 392.2993999999999 AuxInfo=1/0/N:16,17,15,19,12,13,11,18,9,8,14,10,7,3,4,2,6,5,1/E:(1,2)(5,6)(14,15)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s10;s11;s12;s13;s6s14s15;s7s16s17;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562244 0.000000 4.107854 4.137461 0.000000 4.107141 4.138325 5.580011 0.000000 3.229646 6.422124 5.924527 5.923084 0.000000 5.588371 5.509216 6.633052 6.632482 3.253455 0.000000 6.584558 6.633173 5.534273 5.534285 9.615021 10.796862 0.000000 2.776011 2.794456 3.106855 3.106853 4.134870 4.650577 6.146447 0.000000 3.069345 3.108914 2.792974 2.793004 5.336146 6.146466 4.650496 1.495951 0.000000 1.805745 4.095874 3.698515 3.697764 2.801914 4.111187 6.990172 1.418594 2.540835 0.000000 4.079382 1.811492 3.700706 3.701031 4.610957 4.072871 6.994893 1.415611 2.543620 2.415905 0.000000 3.663444 3.703651 1.813719 4.088864 6.108905 7.000356 4.082271 2.547652 1.417704 3.437800 3.440217 0.000000 3.663059 3.704088 4.088842 1.813734 6.108274 7.000115 4.082278 2.547637 1.417708 3.437425 3.440369 2.406646 0.000000 2.790866 4.623110 4.656572 4.655684 1.799074 2.806192 8.390169 2.479242 3.850259 1.415411 2.811883 4.723302 4.722903 0.000000 4.622692 2.763970 4.653625 4.653601 4.112685 2.763532 8.385629 2.474371 3.846071 2.816957 1.405189 4.718504 4.718494 2.455414 0.000000 4.615787 4.660865 2.766352 4.626386 7.368428 8.394359 2.781363 3.855097 2.484053 4.718803 4.722293 1.407628 2.812836 6.061505 6.056723 0.000000 4.615785 4.660904 4.626371 2.766350 7.368087 8.394146 2.781379 3.855083 2.484053 4.718654 4.722270 2.812837 1.407623 6.061289 6.056606 2.464275 0.000000 4.100490 4.076953 5.053235 5.052703 2.796822 1.804935 8.992427 2.845982 4.341933 2.433438 2.420541 5.231913 5.231681 1.414261 1.407166 6.614730 6.614539 0.000000 4.998760 5.046408 4.072500 4.072507 7.897471 8.984005 1.812879 4.333569 2.837618 5.214306 5.218332 2.409937 2.409937 6.602263 6.597498 1.407654 1.407659 7.179549 0.000000 5.715010 2.890976 5.386264 5.386409 4.970723 2.885103 9.104247 3.461552 4.720874 3.909278 2.177888 5.529425 5.529493 3.444465 1.092322 6.821287 6.821172 2.173920 7.356358 0.000000 5.348177 5.391853 2.892448 5.718620 8.067905 9.109891 2.926712 4.727431 3.469449 5.527469 5.531138 2.180210 3.905061 6.823562 6.819058 1.092236 3.455506 7.370540 2.185102 7.545683 0.000000 5.348192 5.391923 5.718606 2.892459 8.067375 9.109564 2.926711 4.727427 3.469460 5.527263 5.531119 3.905063 2.180221 6.823243 6.818891 3.455496 1.092237 7.370255 2.185092 7.545517 4.361326 0.000000 C12H3Cl7 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 0 392.2993999999999 AuxInfo=1/0/N:16,17,15,19,12,13,11,18,9,8,14,10,7,3,4,2,6,5,1/E:(1,2)(5,6)(14,15)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s10;s11;s12;s13;s6s14s15;s7s16s17;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3479797 0.1236137 0.1177946 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= 11026 NPrTT= 51761 LenC2= 8671 LenP2D= 25807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 230 230 230 230 230 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3678.01189076083 -3678.04208391100 -0.030193150172 -3678.19978660490 -0.157702693901 -3678.22004198262 -0.020255377714 -3678.26619604663 -0.046154064013 -3678.26945665165 -0.003260605020 -3678.26998520442 -0.000528552768 -3678.26999437230 -0.000009167881 -3678.27000308770 -0.000008715400 -3678.27036136300 -0.000358275302 -3678.27036184606 -0.000000483064 -3678.27036145293 0.000000393137 -3678.27036204454 -0.000000591614 -3678.27036205391 -0.000000009363 -3678.27036205448 -0.000000000578 -3678.27036205458 -0.000000000101 -3678.27036205456 0.000000000025 -3678.27036205 17 3.666973422476e+03 -1.341328190824e+04 3.718991378952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428923. IVT= 212530 IEndB= 212530 NGot= 939524096 MDV= 431192186 LenX= 431192186 LenY= 431128241 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= 31878 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516223546. 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= 31878 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= 2.18D-14 1.45D-09 XBig12= 5.35D+02 9.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.18D-14 1.45D-09 XBig12= 7.32D+01 1.18D+00. 66 vectors produced by pass 2 Test12= 2.18D-14 1.45D-09 XBig12= 7.24D-01 1.21D-01. 66 vectors produced by pass 3 Test12= 2.18D-14 1.45D-09 XBig12= 1.85D-03 6.28D-03. 66 vectors produced by pass 4 Test12= 2.18D-14 1.45D-09 XBig12= 1.08D-06 1.03D-04. 29 vectors produced by pass 5 Test12= 2.18D-14 1.45D-09 XBig12= 2.42D-10 1.66D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.45D-09 XBig12= 1.03D-13 4.67D-08. 2 vectors produced by pass 7 Test12= 2.18D-14 1.45D-09 XBig12= 4.06D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.437 1.780 163.041 0.007 -0.002 146.714 496.681 1.536 316.375 0.021 -0.010 282.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813S 2017-06-20T01:58:11.000+02:00 -100.73545 -100.73480 -100.73477 -100.73276 -100.73127 -100.73127 -100.72996 -10.01333 -10.01155 -10.01067 -10.00724 -10.00654 -10.00653 -10.00430 -9.97918 -9.97546 -9.95993 -9.95547 -9.95546 -9.21428 -9.21365 -9.21352 -9.21166 -9.21019 -9.21018 -9.20891 -7.04061 -7.04009 -7.03998 -7.03774 -7.03621 -7.03621 -7.03494 -7.02627 -7.02556 -7.02539 -7.02539 -7.02482 -7.02449 -7.02362 -7.02305 -7.02218 -7.02218 -7.02160 -7.02160 -7.02086 -7.02038 -0.88050 -0.86235 -0.83209 -0.82693 -0.81935 -0.81635 -0.79640 -0.76956 -0.76536 -0.73514 -0.70261 -0.69489 -0.68058 -0.60014 -0.58282 -0.58226 -0.56276 -0.51110 -0.49608 -0.48364 -0.47538 -0.44516 -0.43805 -0.42651 -0.42534 -0.42256 -0.41102 -0.40130 -0.39380 -0.37947 -0.37243 -0.37053 -0.35294 -0.34349 -0.33804 -0.33606 -0.31156 -0.31057 -0.30061 -0.29862 -0.29803 -0.29609 -0.28978 -0.28645 -0.28636 -0.27894 -0.25250 -0.24992 -0.24884 -0.24287 -0.09227 -0.08917 -0.08533 -0.08423 -0.08038 -0.07203 -0.03818 -0.02050 -0.01492 -0.01378 0.00621 0.04524 0.04985 0.10719 0.12192 0.12782 0.13359 0.14098 0.17581 0.18283 0.18635 0.21226 0.22234 0.23855 0.23919 0.24767 0.25088 0.27316 0.28931 0.29774 0.30004 0.30763 0.31170 0.31810 0.32448 0.32535 0.33690 0.34514 0.34798 0.35041 0.35190 0.35969 0.37774 0.38017 0.38523 0.38956 0.39681 0.39997 0.41126 0.43125 0.43549 0.45531 0.46601 0.47573 0.48486 0.49408 0.49588 0.53161 0.53607 0.53952 0.54609 0.55197 0.57790 0.60400 0.61389 0.61426 0.62172 0.62960 0.64311 0.65716 0.66266 0.67562 0.69418 0.71070 0.71460 0.72076 0.72242 0.72615 0.72971 0.74678 0.75743 0.75954 0.76091 0.78561 0.81268 0.85032 0.85461 0.88551 0.89444 0.90837 0.91906 0.92408 0.93370 0.94072 0.99315 1.00692 1.02585 1.03061 1.12603 1.14180 1.15284 1.15719 1.18900 1.21096 1.23384 1.25023 1.33764 1.36143 5.82068 5.82713 5.84772 5.85306 5.85720 5.86147 5.86660 5.87061 5.87231 5.87814 5.87873 5.88097 5.88464 5.88944 5.89125 5.89403 5.89464 5.90477 5.91357 5.93589 5.97209 8.66673 8.72580 8.82781 8.83638 8.84684 8.86940 8.92877 22.17657 22.37630 22.48850 22.51877 22.53273 22.54278 22.62622 22.63328 22.63789 22.64639 22.74409 22.75839 217.55469 217.61808 217.73731 217.74927 217.75826 217.78135 217.84617 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H 0.035653 -0.000453 -0.008027 -0.008035 0.052984 0.023727 -0.018548 0.542203 0.494687 -0.233027 -0.294169 -0.243701 -0.243685 -0.084921 -0.233176 -0.223906 -0.223914 -0.103638 -0.095814 0.289823 0.287969 0.287969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.035653 -0.000453 -0.008027 -0.008035 0.052984 0.023727 -0.018548 0.542203 0.494687 -0.233027 -0.294169 -0.243701 -0.243685 -0.084921 0.056647 0.064063 0.064055 -0.103638 -0.095814 0.00000 -3.19921159e-01 3.45900899e-01 3.11114797e-04 2.85436623e+02 1.78014539e+00 1.63041461e+02 7.33519053e-03 -1.69179486e-03 1.46713585e+02 -0.0018 0.0007 0.0016 3.4053 4.9527 6.5969 21.3497 32.0802 32.7723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3349 32.0792 32.7712 70.2281 86.7330 90.2320 129.9218 149.7019 156.2728 176.2134 184.3960 195.5363 196.6276 206.0840 232.8726 275.1557 311.5205 346.2060 348.1159 349.2789 351.2896 410.7777 424.5136 491.2147 515.6459 520.7628 526.3282 534.4056 575.1322 624.7952 628.2478 742.6502 745.4167 758.7048 759.5352 773.2307 831.5819 861.5462 862.6282 869.0115 990.3406 1062.5016 1110.7623 1124.8176 1160.4593 1180.3064 1250.2589 1320.4080 1339.9393 1340.2648 1367.7553 1394.2163 1457.6562 1534.1140 1548.8651 1570.3578 1589.8265 3185.7508 3187.1265 3188.7756 21.3014 27.6251 26.3841 32.4550 27.6646 27.7359 28.7002 10.7390 9.9312 23.0642 27.9761 26.7266 4.7346 32.5996 24.5611 7.4550 27.8299 10.4795 32.9294 11.9595 26.9124 8.0995 11.4163 8.3758 7.6212 5.0500 9.9172 4.6383 4.4720 8.0618 9.6952 6.8482 8.0881 11.7888 10.4152 10.9083 9.3501 1.4594 1.4227 1.3710 8.6760 3.2939 2.4282 5.2756 2.1778 1.5564 3.5178 6.5746 4.9248 11.2010 4.7352 3.1610 4.5236 10.3194 9.7384 9.3178 9.7390 1.0935 1.0933 1.0942 0.0057 0.0167 0.0167 0.0943 0.1226 0.1330 0.2854 0.1418 0.1429 0.4220 0.5605 0.6021 0.1079 0.8157 0.7848 0.3325 1.5912 0.7400 2.3512 0.8596 1.9567 0.8052 1.2122 1.1907 1.1939 0.8069 1.6187 0.7805 0.8715 1.8542 2.2546 2.2253 2.6479 3.9982 3.5401 3.8426 3.8096 0.6382 0.6237 0.6100 5.0134 2.1909 1.7651 3.9327 1.7280 1.2775 3.2398 6.7536 5.2097 11.8547 5.2193 3.6202 5.6629 14.3094 13.7646 13.5382 14.5032 6.5386 6.5431 6.5551 0.0154 0.0354 0.0335 0.0010 0.0352 0.0524 0.0152 0.3781 0.2887 0.2805 0.4050 0.3889 0.0004 0.0002 0.0323 1.2413 0.2223 0.3208 0.0047 0.2751 0.1593 6.0138 27.1795 0.7632 2.1226 0.2392 17.7146 6.2148 6.4304 35.1253 0.7045 10.1911 20.4642 106.6865 50.5226 28.4756 4.0836 38.6969 18.9479 0.0089 15.1730 8.2595 33.4914 1.2545 30.9697 11.8505 9.3544 90.5883 27.0734 5.3983 27.5156 147.2465 2.9976 33.3203 92.8598 130.0162 42.3771 2.8762 3.5099 1.2365 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.24 0.00 0.00 0.31 0.07 -0.38 0.02 -0.07 0.38 0.02 0.00 0.00 -0.26 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.16 0.03 -0.17 0.01 -0.03 0.17 0.01 0.00 0.00 -0.09 0.00 0.00 0.18 0.03 -0.17 0.00 -0.03 0.17 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.28 0.06 -0.30 -0.01 -0.06 0.30 -0.01 -0.20 0.13 0.00 0.20 0.17 0.00 -0.01 0.27 0.00 -0.01 0.27 0.00 -0.18 -0.11 0.00 0.05 -0.21 0.00 0.09 -0.59 0.00 0.00 0.14 0.00 0.00 0.19 0.00 -0.08 0.08 0.00 0.09 0.10 0.00 0.00 0.12 0.00 0.00 0.12 0.00 -0.07 -0.03 0.00 0.11 -0.01 0.00 0.03 -0.08 0.00 0.03 -0.08 0.00 0.03 -0.07 0.00 0.04 -0.21 0.00 0.18 -0.04 0.00 0.04 -0.15 0.00 0.03 -0.15 0.00 0.00 0.00 -0.33 0.00 0.00 -0.22 -0.24 -0.04 -0.14 0.24 0.04 -0.14 0.00 0.00 0.11 0.00 0.00 0.52 0.00 0.00 0.28 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 -0.12 -0.10 -0.02 -0.07 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