Gaussian 09 GINC-KIMIK2029 CBGUSER 000036934 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 317.93919999999986 0 1 AuxInfo=1/0/N:18,14,12,11,17,16,15,10,8,7,13,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s4s13;s14s17;s11;s12;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13133.inp" -scrdir="/scratch/" chk=000036934.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 000036934 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 17 18 13 15 16 17 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 18 21 16 18 22 1.7356 1.729 1.7292 1.7303 1.3719 1.3719 1.372 1.3719 1.394 1.3944 1.3942 1.3942 1.3945 1.3945 1.3951 1.0875 1.3952 1.0876 1.3952 1.3951 1.0864 1.396 1.396 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 8 6 6 7 5 5 10 6 6 9 7 7 15 8 8 16 1 1 9 10 10 18 2 2 11 3 3 12 4 4 13 14 14 17 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 9 17 17 18 21 21 11 16 16 12 15 15 13 18 18 17 22 22 115.7164 115.7187 122.15 117.6499 120.2001 122.1368 117.6595 120.2037 122.1386 117.6676 120.1938 122.1394 117.6612 120.1994 119.6621 119.6236 120.7143 119.6652 119.6229 120.7119 119.4537 120.8819 119.6644 119.6678 120.5936 119.7386 117.7403 122.1276 120.1321 117.7268 122.1365 120.1367 122.3938 117.4638 120.1425 120.1321 118.923 120.9449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 7 7 19 19 8 8 20 20 1 1 9 9 10 10 21 21 2 2 11 11 4 4 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 17 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 8 11 10 13 7 12 9 14 6 12 6 12 15 19 15 19 16 20 16 20 6 14 6 14 1 17 1 17 18 21 18 21 2 16 2 16 3 15 3 15 4 18 4 18 17 22 17 22 3 12 3 12 14 22 14 22 0.0188 -179.9909 -0.0236 179.9864 -0.0044 179.9816 -0.0004 -179.9955 -0.0052 -179.9909 -179.9953 0.0191 180.0 -0.0013 -0.0095 179.9892 179.9947 0.0088 -0.019 179.9951 0.0153 -179.9898 -179.995 -0.0001 0.0071 179.9949 -179.983 0.0048 179.9953 -0.0014 0.0001 -179.9966 179.9927 0.0 -0.006 -179.9987 179.9992 0.0094 -0.015 179.9953 0.0052 179.9781 -179.9824 -0.0095 -0.0048 -179.9999 179.9919 -0.0032 0.0183 -179.9924 -179.9893 0.0 179.9838 -0.0212 0.0095 -179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43164 LenC2= 7137 LenP2D= 22718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.16D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02063 0.02115 0.02134 0.02145 0.02146 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02152 0.02154 0.02157 0.02158 0.02158 0.02158 0.02159 0.02160 0.15664 0.16000 0.16000 0.16010 0.19734 0.22807 0.23474 0.23990 0.24656 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25128 0.25293 0.28847 0.32106 0.32527 0.32603 0.35100 0.35132 0.35187 0.35301 0.39233 0.42327 0.42429 0.42607 0.45115 0.45991 0.46385 0.46480 0.46499 0.46520 0.46953 0.47378 0.48543 0.49666 0.50655 0.52550 RFO step: Lambda=-7.55310439D-05 EMin= 2.06325173D-02 1 2 3 0.00227023 0.00000731 0.00000000 0.00000340 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.39652 3.40515 3.40539 3.40601 2.67504 2.66982 2.67296 2.67725 2.68039 2.64584 2.64671 2.68170 2.66566 2.64992 2.66890 2.06633 2.66889 2.06639 2.67714 2.66673 2.06600 2.67293 2.66527 2.06581 2.02526 2.02961 2.12975 2.05328 2.10016 2.12618 2.05882 2.09818 2.13217 2.05787 2.09314 2.12341 2.05564 2.10414 2.08792 2.08452 2.11074 2.08842 2.08515 2.10961 2.07273 2.12740 2.08305 2.08783 2.08148 2.11388 2.06880 2.11876 2.09563 2.06893 2.11820 2.09606 2.10494 2.07728 2.10096 2.09725 2.09909 2.08685 0.00018 -3.14144 -0.00021 3.14143 -0.00014 3.14147 0.00012 -3.14145 -0.00001 3.14157 -3.14157 0.00001 -3.14157 0.00003 -0.00001 3.14159 3.14158 -0.00002 0.00001 -3.14159 0.00006 -3.14155 -3.14158 -0.00001 -0.00008 3.14154 3.14155 -0.00001 3.14158 -0.00001 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14158 3.14158 -0.00002 0.00000 3.14158 -0.00003 -3.14153 3.14152 0.00002 0.00001 -3.14157 -3.14159 0.00002 0.00001 -3.14157 -3.14158 0.00002 -3.14153 0.00005 -0.00003 3.14155 0.00028 0.00119 0.00120 0.00147 0.00176 0.00078 0.00102 0.00155 -0.00191 0.00051 0.00053 -0.00151 -0.00029 -0.00022 -0.00058 -0.00050 -0.00062 -0.00050 -0.00130 -0.00008 -0.00034 -0.00220 -0.00156 -0.00030 -0.00083 -0.00087 0.00046 -0.00053 0.00006 0.00042 -0.00045 0.00004 0.00035 0.00037 -0.00072 0.00046 -0.00083 0.00037 -0.00041 0.00022 0.00019 -0.00040 0.00024 0.00016 -0.00022 -0.00013 0.00035 0.00016 -0.00025 0.00009 -0.00043 0.00008 0.00034 -0.00045 0.00008 0.00037 -0.00022 -0.00048 0.00070 -0.00085 0.00060 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00557 0.00638 0.00636 0.00633 0.00294 0.00262 0.00283 0.00308 0.00123 -0.00117 -0.00118 0.00083 -0.00151 -0.00068 -0.00061 0.00046 -0.00058 0.00047 -0.00033 0.00008 0.00039 -0.00062 -0.00097 0.00031 -0.00326 -0.00263 0.00142 -0.00243 0.00101 0.00143 -0.00219 0.00076 0.00229 -0.00137 -0.00092 0.00075 -0.00215 0.00140 -0.00207 0.00124 0.00083 -0.00200 0.00127 0.00072 -0.00063 0.00122 -0.00059 -0.00071 -0.00079 0.00151 -0.00044 -0.00067 0.00110 -0.00046 -0.00073 0.00120 -0.00269 0.00083 0.00186 -0.00104 0.00214 -0.00110 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00191 0.00098 0.00102 0.00204 0.00276 0.00066 0.00110 0.00218 -0.00514 0.00244 0.00251 -0.00395 0.00078 0.00026 -0.00064 -0.00191 -0.00077 -0.00191 -0.00263 0.00020 -0.00127 -0.00481 -0.00286 -0.00113 -0.00113 -0.00171 0.00091 -0.00079 -0.00011 0.00066 -0.00058 -0.00008 -0.00011 0.00296 -0.00285 0.00138 -0.00227 0.00089 -0.00042 0.00011 0.00031 -0.00045 0.00028 0.00017 -0.00058 -0.00124 0.00182 0.00183 -0.00160 -0.00022 -0.00136 0.00086 0.00050 -0.00146 0.00091 0.00055 0.00074 -0.00252 0.00177 -0.00346 0.00212 0.00134 -0.00003 -0.00002 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00009 0.00001 0.00007 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00005 -0.00011 0.00012 -0.00004 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00010 -0.00009 0.00006 0.00007 0.00365 0.00737 0.00739 0.00837 0.00570 0.00328 0.00393 0.00526 -0.00391 0.00126 0.00133 -0.00312 -0.00073 -0.00042 -0.00125 -0.00145 -0.00135 -0.00144 -0.00296 0.00028 -0.00089 -0.00543 -0.00383 -0.00082 -0.00440 -0.00434 0.00233 -0.00322 0.00090 0.00209 -0.00277 0.00068 0.00218 0.00159 -0.00377 0.00214 -0.00442 0.00229 -0.00249 0.00135 0.00114 -0.00244 0.00155 0.00089 -0.00121 -0.00002 0.00123 0.00111 -0.00239 0.00129 -0.00180 0.00019 0.00161 -0.00192 0.00018 0.00175 -0.00195 -0.00169 0.00364 -0.00449 0.00425 0.00024 -0.00005 -0.00002 0.00007 0.00004 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00006 0.00001 0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00004 -0.00007 0.00009 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00006 -0.00004 0.00004 0.00006 3.40018 3.41252 3.41278 3.41438 2.68074 2.67310 2.67689 2.68251 2.67648 2.64710 2.64804 2.67859 2.66493 2.64950 2.66765 2.06488 2.66754 2.06495 2.67418 2.66701 2.06511 2.66750 2.66144 2.06499 2.02086 2.02527 2.13207 2.05005 2.10106 2.12827 2.05605 2.09886 2.13435 2.05946 2.08937 2.12554 2.05122 2.10642 2.08543 2.08587 2.11188 2.08598 2.08670 2.11050 2.07153 2.12738 2.08428 2.08894 2.07908 2.11517 2.06700 2.11895 2.09724 2.06701 2.11837 2.09781 2.10299 2.07559 2.10460 2.09276 2.10334 2.08709 0.00014 -3.14146 -0.00014 3.14147 -0.00013 3.14149 0.00013 -3.14149 0.00000 3.14156 -3.14159 -0.00003 -3.14156 0.00002 0.00002 -3.14158 3.14158 -0.00002 0.00001 -3.14158 0.00001 -3.14156 3.14158 0.00002 -0.00002 3.14156 3.14159 -0.00002 -3.14156 0.00001 0.00000 3.14157 3.14159 -0.00001 0.00001 3.14159 -3.14158 0.00000 0.00002 -3.14158 0.00000 3.14158 -3.14157 0.00001 -0.00002 3.14157 -3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00001 -3.14159 0.00001 0.00001 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002204 0.000558 0.009010 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.618987e-05 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 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 17 18 13 15 16 17 7 9 8 10 8 11 12 10 13 14 15 19 16 20 17 18 21 16 18 22 1.7974 1.8019 1.8021 1.8024 1.4156 1.4128 1.4145 1.4167 1.4184 1.4001 1.4006 1.4191 1.4106 1.4023 1.4123 1.0935 1.4123 1.0935 1.4167 1.4112 1.0933 1.4145 1.4104 1.0932 -DE/DX = 0.0003|-DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = 0.0015|-DE/DX = 0.0018|-DE/DX = 0.0008|-DE/DX = 0.001|-DE/DX = 0.0015|-DE/DX = -0.0019|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0015|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0022|-DE/DX = -0.0016|-DE/DX = -0.0003 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 7 8 5 5 8 6 6 7 5 5 10 6 6 9 7 7 15 8 8 16 1 1 9 10 10 18 2 2 11 3 3 12 4 4 13 14 14 17 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 8 11 11 7 12 12 10 13 13 9 14 14 15 19 19 16 20 20 9 17 17 18 21 21 11 16 16 12 15 15 13 18 18 17 22 22 116.0386 116.2879 122.0255 117.6442 120.3304 121.8213 117.9618 120.2168 122.1644 117.9072 119.9284 121.6622 117.7796 120.5583 119.6292 119.4342 120.9366 119.6578 119.4704 120.8718 118.7588 121.8913 119.35 119.6237 119.2598 121.1165 118.5336 121.3958 120.0707 118.541 121.3638 120.0952 120.6042 119.0196 120.3762 120.1635 120.2687 119.5678 -DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = 0.0006|-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 D52 D53 D54 D55 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 7 7 19 19 8 8 20 20 1 1 9 9 10 10 21 21 2 2 11 11 4 4 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 8 11 10 13 7 12 9 14 6 12 6 12 15 19 15 19 16 20 16 20 6 14 6 14 1 17 1 17 18 21 18 21 2 16 2 16 3 15 3 15 4 18 4 18 17 22 17 22 3 12 3 12 14 22 14 0.0104 -179.9914 -0.0118 179.9908 -0.0082 179.9929 0.0068 -179.9921 -0.0005 179.9984 -179.9986 0.0003 -179.9985 0.0016 -0.0003 -180.0002 179.9994 -0.001 0.0004 -179.9999 0.0033 -179.9978 180.0007 -0.0004 -0.0048 179.9971 179.9977 -0.0004 -180.0008 -0.0003 0.0003 180.0008 179.9996 -0.0004 -0.0005 179.9995 -180.0005 -0.0011 -0.0002 -180.0008 -0.002 180.0034 -180.0039 0.0014 0.0007 180.0014 -179.9998 0.0009 0.0005 180.0012 180.0005 0.0012 -179.9963 0.003 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.93919999999986 AuxInfo=1/0/N:18,14,12,11,17,16,15,10,8,7,13,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s4s13;s14s17;s11;s12;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.536220 0.000000 8.779099 3.235329 0.000000 3.213119 10.147118 10.613344 0.000000 2.900098 5.041184 5.886128 5.109278 0.000000 5.128128 5.886112 5.041143 5.885828 2.853830 0.000000 4.269812 3.983835 4.514516 6.321082 1.371884 2.420781 0.000000 5.193205 4.514422 3.983697 6.642905 2.420869 1.371959 1.393995 0.000000 2.708685 6.267220 6.617298 4.027155 1.371897 2.420951 2.323253 2.709545 0.000000 4.009399 6.617294 6.267208 4.515420 2.420911 1.371931 2.709411 2.323376 1.394182 0.000000 5.020681 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22401 0.97483 1.00919 1.09617 0.91341 1.80408 1.78171 1.80234 0.22655 0.22863 0.22743 0.94810 0.66032 0.91740 0.91848 0.50943 0.94947 0.74382 1.22403 0.97459 1.00960 1.09233 0.91823 1.79127 1.79482 1.80244 0.22763 0.22747 0.22748 0.78440 0.82865 0.91819 0.68187 0.75476 0.95593 0.74382 1.22403 0.97458 1.00961 1.09215 0.91848 1.78653 1.79958 1.80244 0.22803 0.22708 0.22748 0.72386 0.88924 0.91806 0.59035 0.84699 0.95611 0.74382 1.22403 0.97458 1.00964 1.09188 0.91941 1.78432 1.80178 1.80242 0.22832 0.22682 0.22750 0.69490 0.91765 0.91774 0.55239 0.88738 0.95642 1.13220 0.85940 0.94343 0.89281 0.98532 1.18939 1.30804 0.12262 0.34411 0.45290 1.13220 0.85941 0.94244 0.89450 0.98778 1.18707 1.30931 0.12120 0.34563 0.45457 1.17425 0.81398 0.77229 0.22995 0.81397 0.92150 0.87430 -0.08087 0.00928 0.20887 1.17425 0.81397 0.77217 0.23246 0.86194 0.87559 0.87196 -0.10434 0.04168 0.20918 1.17421 0.81394 0.76926 0.18854 0.84956 0.87990 0.88837 -0.17543 0.01125 0.19909 1.17425 0.81398 0.77220 0.22833 0.81755 0.91865 0.87373 -0.06563 0.01805 0.20827 1.17427 0.81404 0.74620 0.55876 0.89754 0.95813 0.80122 -0.01955 0.19612 0.21763 1.17427 0.81404 0.74594 0.55604 0.89806 0.95628 0.80319 0.00040 0.17574 0.22028 1.17425 0.81389 0.72834 0.75633 0.94221 0.80520 0.88112 0.02276 -0.06219 0.25041 1.17429 0.81408 0.74924 0.55441 0.91026 0.95255 0.78926 0.02504 0.17695 0.23548 1.17430 0.81395 0.74180 0.63717 0.86567 0.88499 0.86426 0.01006 -0.11546 0.24577 1.17430 0.81395 0.74191 0.63801 0.83342 0.91720 0.86358 -0.00712 -0.09839 0.24536 1.17430 0.81392 0.74199 0.64447 0.81552 0.93587 0.86231 -0.09461 0.03558 0.24475 1.17433 0.81408 0.75195 0.51055 0.94499 0.90880 0.78370 0.10612 -0.01719 0.22424 0.50790 0.19839 0.50833 0.20139 0.51253 0.21470 0.51318 0.21962 0.8813 2.1126 -0.0003 2.2890 -139.0825 -123.6393 -130.9643 6.5080 -0.0008 0.0005 -7.8538 7.5894 0.2644 6.5080 -0.0008 0.0005 69.7994 84.3742 -0.0057 14.8824 56.4359 -0.0090 9.1798 22.2294 -0.0037 -0.0011 -9362.5520 -1594.6550 -138.2319 224.3875 -0.0101 181.0013 -0.0160 0.0239 -0.0211 -1729.7675 -1577.3088 -318.4515 0.0059 0.0027 41.6338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.93919999999986 AuxInfo=1/0/N:18,14,12,11,17,16,15,10,8,7,13,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s4s13;s14s17;s11;s12;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.705130 0.000000 8.975812 3.291082 0.000000 3.283940 10.386379 10.874819 0.000000 2.954779 5.172286 6.030348 5.218506 0.000000 5.241048 6.030590 5.176326 6.031035 2.914883 0.000000 4.367412 4.078394 4.615099 6.475340 1.415569 2.475541 0.000000 5.310664 4.616321 4.079230 6.811284 2.478952 1.414470 1.418400 0.000000 2.767667 6.436253 6.791504 4.109493 1.412807 2.476215 2.399105 2.788734 0.000000 4.095298 6.794730 6.444137 4.615158 2.478808 1.416740 2.790560 2.404765 1.419097 0.000000 5.111499 2.769994 4.121509 7.627507 2.409012 3.748848 1.400116 2.444976 3.675573 4.190672 0.000000 6.659917 4.121853 2.770207 8.191879 3.750957 2.412496 2.443987 1.400580 4.189287 3.683630 2.830314 0.000000 1.797363 7.590899 8.184810 2.802758 2.418960 3.756861 3.688164 4.199307 1.410608 2.449715 4.827270 5.599875 0.000000 4.632849 8.179158 7.589596 4.096539 3.754339 2.413583 4.192833 3.683305 2.450239 1.402277 5.592947 4.825395 2.835850 0.000000 6.508945 1.801928 2.810938 8.890600 3.708003 4.228741 2.431088 2.814620 4.830191 5.038832 1.412323 2.449230 6.091626 6.408387 0.000000 7.174481 2.811255 1.802055 9.137914 4.228348 3.710250 2.813265 2.431836 5.034684 4.836597 2.448934 1.412317 6.413402 6.088421 1.414456 0.000000 2.815661 8.858926 9.117235 1.802381 3.717399 4.229256 4.839533 5.041171 2.440447 2.812999 6.089998 6.409311 1.416680 2.445561 7.270619 7.406342 0.000000 4.123852 9.115304 8.857128 2.775637 4.233704 3.710733 5.040028 4.836651 2.821313 2.431888 6.407522 6.088004 2.452951 1.411171 7.404644 7.268485 1.410398 0.000000 4.818674 2.907670 4.996499 7.666153 2.611740 4.630924 2.158859 3.432170 4.015075 4.824475 1.093455 3.923680 4.931759 6.204988 2.185893 3.445821 6.295868 6.833033 0.000000 7.452737 4.996167 2.906756 8.638192 4.634807 2.618705 3.431831 2.159692 4.826331 4.026049 3.923728 1.093487 6.214246 4.933700 3.445636 2.185228 6.835987 6.295323 5.017031 0.000000 5.725800 8.630261 7.615100 4.962242 4.634218 2.614175 4.823968 4.019537 3.435074 2.158772 6.202278 4.927877 3.929012 1.093281 6.830740 6.290323 3.442980 2.186607 6.933972 4.790736 0.000000 4.984846 10.176481 9.765338 2.892572 5.326718 4.589102 6.108875 5.811532 3.914456 3.424906 7.485570 6.998581 3.439579 2.177527 8.447657 8.236198 2.169307 1.093179 7.925848 7.094823 2.527194 0.000000 0.7405355 0.1227594 0.1053032 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= 198 199 199 199 199 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 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= 8778 NPrTT= 43164 LenC2= 7079 LenP2D= 22447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2448.96912735507 -2449.00336173331 -0.034234378239 -2449.12993765982 -0.126575926508 -2449.12693037688 0.003007282934 -2449.19423864852 -0.067308271635 -2449.19557480449 -0.001336155969 -2449.19614222047 -0.000567415987 -2449.19616193408 -0.000019713606 -2449.19616582764 -0.000003893558 -2449.19631931452 -0.000153486880 -2449.19631948149 -0.000000166971 -2449.19631922306 0.000000258430 -2449.19631983984 -0.000000616777 -2449.19631987023 -0.000000030397 -2449.19631987305 -0.000000002814 -2449.19631987312 -0.000000000071 -2449.19631987322 -0.000000000099 -2449.19631987321 0.000000000009 -2449.19631987 18 2.442646746361e+03 -9.182900612807e+03 2.595984063853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 939524096 MDV= 643857458 LenX= 643857458 LenY= 643808617 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.46729178e-01 8.31147701e-01 -1.13144984e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.001549391 -0.031022960 0.000003479 -0.030661636 -0.021954562 0.000000481 -0.034987544 0.014036070 0.000002997 0.033400125 -0.016305778 0.000007206 0.005092356 -0.029014000 -0.000000784 -0.004618934 0.028881358 -0.000010719 -0.023551323 -0.006206888 -0.000013177 -0.023991650 0.001882351 0.000026515 0.014144732 0.002452399 -0.000002925 0.024052739 0.007221483 0.000009332 0.007621626 -0.002741905 0.000002360 0.006005944 0.004185655 -0.000023448 0.001516540 0.010353375 0.000000200 -0.000423419 0.005505120 0.000003380 0.015233740 0.006985246 -0.000008128 0.016542692 -0.002947902 0.000012610 -0.011385176 0.015904572 -0.000025239 0.001807427 0.008826938 0.000014525 0.001302583 -0.003275438 0.000001595 0.000404656 0.003429410 0.000004345 -0.003778713 0.003812927 -0.000003361 0.004723846 -0.000007472 -0.000001243 0.034987544 0.012482410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2449.21414411153 -2449.21457012697 -0.000426015440 -2449.21451049519 0.000059631771 -2449.21468413818 -0.000173642988 -2449.21468636554 -0.000002227354 -2449.21491884129 -0.000232475755 -2449.21491863009 0.000000211205 -2449.21491877482 -0.000000144737 -2449.21491934602 -0.000000571192 -2449.21491938398 -0.000000037960 -2449.21491938465 -0.000000000677 -2449.21491938485 -0.000000000202 -2449.21491938485 0.000000000001 -2449.21491938484 0.000000000017 -2449.21491938 14 2.441293158072e+03 -9.108663243136e+03 2.559724055488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 939524096 MDV= 643857458 LenX= 643857458 LenY= 643808617 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.728551 -100.726395 -100.725916 -100.725715 -18.852181 -18.850282 -10.017609 -10.012604 -10.012326 -10.011548 -10.001915 -9.999176 -9.998715 -9.997307 -9.952581 -9.952203 -9.948676 -9.947225 -9.207268 -9.205353 -9.204867 -9.204676 -7.033818 -7.031591 -7.031119 -7.030902 -7.019162 -7.018214 -7.017222 -7.016731 -7.016621 -7.016547 -7.016130 -7.015958 -1.052704 -1.020148 -0.861130 -0.851327 -0.805799 -0.799884 -0.797885 -0.781244 -0.731321 -0.715461 -0.696849 -0.677821 -0.628220 -0.611335 -0.584959 -0.563915 -0.546135 -0.503633 -0.483620 -0.469411 -0.460239 -0.451691 -0.441653 -0.433303 -0.426007 -0.397175 -0.395596 -0.393546 -0.385358 -0.382481 -0.376809 -0.374829 -0.368782 -0.324872 -0.322557 -0.318468 -0.312494 -0.298734 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97508 1.00937 1.09811 0.91609 1.80404 1.78049 1.80251 0.22673 0.22905 0.22758 0.94555 0.64045 0.91767 0.92951 0.53067 0.95917 0.74384 1.22400 0.97487 1.00982 1.09438 0.92121 1.79006 1.79464 1.80259 0.22806 0.22775 0.22766 0.76464 0.82274 0.91781 0.69833 0.77953 0.96697 0.74384 1.22400 0.97486 1.00983 1.09418 0.92147 1.78505 1.79966 1.80259 0.22851 0.22731 0.22766 0.70022 0.88722 0.91770 0.60910 0.86942 0.96720 0.74384 1.22400 0.97485 1.00987 1.09361 0.92255 1.78374 1.80098 1.80259 0.22872 0.22713 0.22767 0.68274 0.90449 0.91762 0.58556 0.89513 0.96783 1.13232 0.85931 0.94858 0.91323 0.96216 1.16555 1.30729 0.15477 0.35081 0.46274 1.13231 0.85933 0.94650 0.91529 0.96399 1.16457 1.30882 0.15595 0.35680 0.46611 1.17434 0.81401 0.77054 0.27411 0.79638 0.90760 0.86491 -0.07247 -0.01504 0.21346 1.17434 0.81401 0.77035 0.27454 0.84543 0.86037 0.86266 -0.09495 0.01518 0.21322 1.17431 0.81399 0.76706 0.24694 0.83271 0.86417 0.87630 -0.17015 -0.01573 0.20612 1.17435 0.81401 0.77067 0.27371 0.79890 0.90309 0.86388 -0.06229 -0.01103 0.21359 1.17430 0.81407 0.74707 0.56640 0.88813 0.95752 0.79704 -0.01209 0.18997 0.22095 1.17429 0.81408 0.74673 0.56354 0.88863 0.95516 0.79945 0.00551 0.17102 0.22401 1.17435 0.81392 0.72672 0.78186 0.92506 0.78072 0.86829 0.00679 -0.05191 0.25138 1.17432 0.81411 0.74945 0.56419 0.90040 0.94939 0.78664 0.03371 0.16869 0.23671 1.17442 0.81399 0.73903 0.67353 0.83988 0.86373 0.85238 0.00713 -0.12258 0.24701 1.17442 0.81399 0.73917 0.67383 0.80405 0.89944 0.85187 -0.00275 -0.11298 0.24664 1.17442 0.81396 0.73957 0.67869 0.78516 0.91853 0.85087 -0.07615 0.00537 0.24659 1.17436 0.81412 0.75238 0.52585 0.93879 0.90068 0.78046 0.09974 -0.00387 0.22780 0.50399 0.20268 0.50451 0.20603 0.50835 0.22053 0.50934 0.22490 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 O O C C C C C C C C C C C C H H H H 0.040100 0.011115 0.010173 0.007068 -0.256768 -0.269674 0.272170 0.264850 0.404287 0.261106 -0.343372 -0.342417 -0.277183 -0.377609 -0.088533 -0.087677 -0.136996 -0.210308 0.293326 0.289460 0.271120 0.265761 0.00000 4.01659140e-01 9.26391901e-01 2.81943247e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0209 2.3547 0.0001 2.5664 -140.9294 -123.6075 -131.9659 7.2295 0.0006 0.0001 -8.7618 8.5601 0.2017 7.2295 0.0006 0.0001 77.4690 89.2076 -0.0025 16.5188 61.7410 -0.0010 10.0097 23.7217 0.0007 0.0000 -9838.6296 -1654.9304 -139.9648 242.5771 0.0454 190.9001 0.0067 0.0310 0.0061 -1807.4302 -1657.3105 -331.5456 0.0041 0.0131 44.4854 0 -2449.2149194 3.865E-9 0.001315 -6.5141888,6.3642447,0.1499441,5.3749388,0.0004829,0.0001059 C01 [X(C12H4Cl4O2)] 0.4016591 0.9263919 0.0000282 @ -0.000000845 -0.000284086 -0.000001173 -0.000844039 -0.000852361 0.000000274 -0.001024296 0.000641906 -0.000000100 0.001391065 -0.000484375 -0.000001772 0.000882248 -0.002085365 0.000002420 -0.000677286 0.002524379 -0.000000415 -0.001399456 0.003930130 -0.000001310 0.000153935 -0.003640575 -0.000000637 -0.000099546 0.001495931 -0.000003511 0.001959098 -0.002949320 0.000001479 -0.000782385 -0.001406464 0.000000455 -0.001137155 0.001141674 0.000001387 0.001109494 0.001633093 0.000000790 -0.000388518 -0.000091419 0.000000060 0.001304899 0.003286826 0.000000453 0.002110731 -0.002860195 -0.000001547 -0.003561420 0.001258594 0.000005504 0.001328030 -0.000575001 -0.000001725 -0.000085484 0.000493768 -0.000000219 0.000013724 -0.000495534 0.000000117 -0.000113373 -0.000357668 0.000000121 -0.000139422 -0.000323937 -0.000000652 317.93919999999986 AuxInfo=1/0/N:18,14,12,11,17,16,15,10,8,7,13,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s4s13;s14s17;s11;s12;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036934 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.93919999999986 0 1 AuxInfo=1/0/N:18,14,12,11,17,16,15,10,8,7,13,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s4s13;s14s17;s11;s12;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2238.inp" -scrdir="/scratch/" chk=000036934-Freq.chk nprocshared=8 mem=31GB #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 000036934 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.003830 0.001292 0.011127 0.003229 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.743382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.4310927703 220 496 220 80 80 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 0 317.93919999999986 AuxInfo=1/0/N:18,14,12,11,17,16,15,10,8,7,13,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s4s13;s14s17;s11;s12;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.705130 0.000000 8.975812 3.291082 0.000000 3.283939 10.386379 10.874819 0.000000 2.954779 5.172286 6.030348 5.218506 0.000000 5.241049 6.030590 5.176326 6.031035 2.914883 0.000000 4.367412 4.078394 4.615100 6.475340 1.415569 2.475541 0.000000 5.310664 4.616321 4.079230 6.811285 2.478951 1.414471 1.418401 0.000000 2.767667 6.436254 6.791504 4.109493 1.412807 2.476215 2.399105 2.788734 0.000000 4.095298 6.794731 6.444138 4.615157 2.478808 1.416740 2.790560 2.404765 1.419096 0.000000 5.111499 2.769995 4.121509 7.627506 2.409011 3.748847 1.400116 2.444976 3.675573 4.190672 0.000000 6.659917 4.121853 2.770207 8.191879 3.750956 2.412496 2.443988 1.400579 4.189287 3.683630 2.830314 0.000000 1.797362 7.590899 8.184810 2.802758 2.418960 3.756861 3.688163 4.199307 1.410608 2.449715 4.827270 5.599875 0.000000 4.632849 8.179158 7.589596 4.096539 3.754338 2.413582 4.192832 3.683305 2.450238 1.402276 5.592947 4.825394 2.835850 0.000000 6.508945 1.801928 2.810938 8.890600 3.708003 4.228741 2.431088 2.814619 4.830192 5.038832 1.412324 2.449230 6.091626 6.408386 0.000000 7.174481 2.811255 1.802055 9.137915 4.228348 3.710250 2.813266 2.431836 5.034684 4.836597 2.448934 1.412317 6.413402 6.088420 1.414456 0.000000 2.815661 8.858926 9.117235 1.802381 3.717399 4.229256 4.839532 5.041171 2.440446 2.812999 6.089998 6.409310 1.416680 2.445561 7.270619 7.406342 0.000000 4.123852 9.115304 8.857128 2.775638 4.233704 3.710733 5.040028 4.836652 2.821313 2.431888 6.407522 6.088004 2.452952 1.411171 7.404644 7.268485 1.410399 0.000000 4.818674 2.907669 4.996499 7.666153 2.611740 4.630923 2.158859 3.432170 4.015075 4.824475 1.093455 3.923680 4.931759 6.204988 2.185893 3.445821 6.295868 6.833033 0.000000 7.452737 4.996167 2.906755 8.638193 4.634807 2.618705 3.431832 2.159693 4.826331 4.026049 3.923728 1.093487 6.214246 4.933700 3.445636 2.185228 6.835987 6.295323 5.017031 0.000000 5.725800 8.630261 7.615100 4.962243 4.634218 2.614174 4.823967 4.019536 3.435074 2.158772 6.202277 4.927876 3.929012 1.093282 6.830740 6.290323 3.442980 2.186607 6.933972 4.790736 0.000000 4.984845 10.176481 9.765337 2.892572 5.326717 4.589102 6.108874 5.811532 3.914455 3.424906 7.485570 6.998581 3.439578 2.177527 8.447657 8.236198 2.169306 1.093178 7.925847 7.094823 2.527194 0.000000 C12H4Cl4O2 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 0 317.93919999999986 AuxInfo=1/0/N:18,14,12,11,17,16,15,10,8,7,13,9,4,3,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s7;s8;s1s9;s10;s2s11;s3s12s15;s4s13;s14s17;s11;s12;s14;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7405355 0.1227594 0.1053032 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= 8778 NPrTT= 43164 LenC2= 7079 LenP2D= 22447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2449.00897027697 -2449.02685899275 -0.017888715777 -2449.14397270565 -0.117113712899 -2449.14167149676 0.002301208890 -2449.21242068648 -0.070749189723 -2449.21401327505 -0.001592588565 -2449.21472345806 -0.000710183012 -2449.21474805793 -0.000024599873 -2449.21475244839 -0.000004390455 -2449.21490614763 -0.000153699246 -2449.21490615391 -0.000000006276 -2449.21490587008 0.000000283831 -2449.21490654472 -0.000000674638 -2449.21490656716 -0.000000022445 -2449.21490656946 -0.000000002299 -2449.21490656957 -0.000000000108 -2449.21490656960 -0.000000000031 -2449.21490656963 -0.000000000035 -2449.21490657 18 2.441293249731e+03 -9.108663420477e+03 2.559724171406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064251. IVT= 167226 IEndB= 167226 NGot= 4160749568 MDV= 3865082138 LenX= 3865082138 LenY= 3865033297 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= 24310 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904023. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.62D-14 1.45D-09 XBig12= 6.70D+02 1.44D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.62D-14 1.45D-09 XBig12= 1.14D+02 2.68D+00. 66 vectors produced by pass 2 Test12= 1.62D-14 1.45D-09 XBig12= 9.79D-01 1.31D-01. 66 vectors produced by pass 3 Test12= 1.62D-14 1.45D-09 XBig12= 2.33D-03 6.31D-03. 66 vectors produced by pass 4 Test12= 1.62D-14 1.45D-09 XBig12= 9.61D-07 9.45D-05. 24 vectors produced by pass 5 Test12= 1.62D-14 1.45D-09 XBig12= 2.21D-10 1.29D-06. 2 vectors produced by pass 6 Test12= 1.62D-14 1.45D-09 XBig12= 4.81D-14 2.13D-08. 1 vectors produced by pass 7 Test12= 1.62D-14 1.45D-09 XBig12= 1.55D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.364 -4.932 181.229 0.001 -0.001 61.059 528.912 -1.367 399.415 0.003 -0.001 88.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1040.400S Thu May 4 18:53:26 2017 -100.72854 -100.72639 -100.72592 -100.72571 -18.85218 -18.85028 -10.01761 -10.01261 -10.01233 -10.01155 -10.00191 -9.99918 -9.99872 -9.99731 -9.95258 -9.95220 -9.94868 -9.94723 -9.20726 -9.20535 -9.20487 -9.20467 -7.03381 -7.03159 -7.03112 -7.03090 -7.01916 -7.01821 -7.01722 -7.01674 -7.01661 -7.01654 -7.01613 -7.01596 -1.05270 -1.02015 -0.86113 -0.85133 -0.80580 -0.79988 -0.79788 -0.78124 -0.73132 -0.71546 -0.69685 -0.67782 -0.62822 -0.61133 -0.58496 -0.56391 -0.54614 -0.50363 -0.48362 -0.46941 -0.46024 -0.45169 -0.44165 -0.43330 -0.42601 -0.39718 -0.39560 -0.39355 -0.38536 -0.38248 -0.37681 -0.37483 -0.36878 -0.32487 -0.32255 -0.31847 -0.31249 -0.29874 -0.29759 -0.28483 -0.28008 -0.27886 -0.25836 -0.25057 -0.23562 -0.20448 -0.08582 -0.07701 -0.07374 -0.06804 -0.05807 -0.04727 -0.00875 -0.00106 0.00870 0.05681 0.07733 0.08012 0.09581 0.11382 0.11840 0.13060 0.13670 0.15566 0.17282 0.18215 0.19406 0.20632 0.22098 0.22171 0.22367 0.24991 0.25628 0.27472 0.29013 0.29385 0.29900 0.31108 0.31296 0.31407 0.32218 0.33350 0.33549 0.33985 0.34328 0.34906 0.35798 0.36058 0.36544 0.36731 0.38171 0.38320 0.38842 0.39522 0.41366 0.41724 0.43570 0.44129 0.46191 0.47321 0.48512 0.49578 0.49744 0.50857 0.55387 0.56158 0.56890 0.57897 0.58368 0.61894 0.62366 0.62520 0.63525 0.64553 0.65134 0.65682 0.67387 0.69513 0.69858 0.70124 0.71536 0.72465 0.72857 0.78884 0.80693 0.83295 0.84258 0.85407 0.86379 0.86601 0.89881 0.92182 0.93005 0.93661 0.95589 0.96970 0.99585 1.01112 1.02181 1.07692 1.09583 1.11766 1.14687 1.16495 1.17404 1.22358 1.25067 1.29087 1.38381 1.43468 1.72886 1.76955 5.83641 5.83882 5.83970 5.84052 5.87297 5.87385 5.87720 5.87925 5.90030 5.90222 5.93911 5.94157 8.71426 8.76882 8.88994 8.90303 22.19428 22.24610 22.46107 22.50021 22.51935 22.54584 22.58813 22.61325 22.63787 22.64523 22.74253 22.74747 41.51617 41.51768 217.60808 217.67015 217.80414 217.81802 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 O O C C C C C C C C C C C C H H H H 0.040062 0.011104 0.010183 0.007092 -0.256794 -0.269699 0.272102 0.264942 0.404345 0.261049 -0.343363 -0.342444 -0.277039 -0.377623 -0.088578 -0.087618 -0.137072 -0.210321 0.293332 0.289458 0.271124 0.265758 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 Cl Cl Cl Cl O O C C C C C C C C C C C C 0.040062 0.011104 0.010183 0.007092 -0.256794 -0.269699 0.272102 0.264942 0.404345 0.261049 -0.050031 -0.052986 -0.277039 -0.106499 -0.088578 -0.087618 -0.137072 0.055437 0.00000 3.56512847e-01 -9.44809510e-01 -2.86528123e-05 3.13363980e+02 -4.93230761e+00 1.81228600e+02 1.05184072e-03 -6.57474429e-04 6.10592426e+01 -5.7652 -4.1440 0.0013 0.0021 0.0022 9.6837 23.8676 48.9903 94.1646 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 23.7971 48.9860 94.1628 103.0339 129.6539 147.2040 175.6968 186.9655 204.7702 228.2646 255.9512 266.3463 321.6353 322.2763 365.2256 385.6143 409.2281 442.7119 458.5894 501.2192 516.3798 531.7678 544.1344 581.4095 590.1086 623.0682 659.1356 670.3932 690.8906 728.2098 764.7899 801.0243 845.4401 858.9639 871.7058 886.7630 928.8756 928.8888 1099.1646 1101.7696 1110.0351 1136.8660 1179.4815 1221.5381 1225.7086 1280.1210 1350.9468 1355.0888 1369.9857 1407.5795 1438.6218 1468.8360 1561.5719 1576.9844 1588.9882 1628.2864 3167.4969 3174.7895 3176.9293 3185.2181 17.9800 16.7667 11.0958 18.9900 10.2478 10.8702 28.9248 30.1139 17.3892 6.7827 18.2448 7.2402 13.7250 7.6741 12.2310 16.1113 13.1488 3.1026 7.5035 7.2449 4.6386 8.2973 5.8815 10.9994 11.3663 10.1244 4.1532 8.1079 7.3647 7.3183 7.7410 1.3399 1.4195 7.4906 1.3809 8.7540 10.2287 1.3220 1.8081 2.8011 8.5065 2.4984 1.8956 1.5692 2.2956 4.1606 8.8500 8.8572 6.9383 5.2509 3.5532 4.0409 9.4519 8.0596 9.9116 8.6953 1.0888 1.0923 1.0932 1.0974 0.0060 0.0237 0.0580 0.1188 0.1015 0.1388 0.5261 0.6202 0.4296 0.2082 0.7042 0.3026 0.8365 0.4696 0.9612 1.4115 1.2974 0.3583 0.9297 1.0723 0.7287 1.3824 1.0260 2.1907 2.3320 2.3157 1.0631 2.1469 2.0712 2.2865 2.6677 0.5065 0.5978 3.2562 0.6182 4.0558 5.1998 0.6721 1.2871 2.0034 6.1755 1.9025 1.5537 1.3795 2.0320 4.0171 9.5164 9.5825 7.6724 6.1295 4.3327 5.1365 13.5798 11.8092 14.7447 13.5830 6.4360 6.4866 6.5009 6.5598 0.0383 0.2259 0.4601 0.1335 0.0007 1.2903 0.0187 0.0546 0.0825 0.6247 0.1902 0.8914 0.2330 0.5036 2.7815 7.7731 1.0420 9.4215 13.3955 3.1383 0.8815 1.5596 5.4215 7.3825 0.2170 0.5697 0.0107 14.7396 0.1522 4.7918 19.7439 53.1048 0.4355 128.7683 56.0561 109.0604 51.4299 0.7020 105.6850 6.2567 30.3454 7.8217 14.1592 3.8041 4.6066 307.1644 56.3723 26.6389 8.5010 54.8613 637.9224 370.4634 20.7833 2.6807 2.7452 0.9010 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