Gaussian 09 GINC-KIMIK2029 CBGUSER 000036729 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 224.42869999999994 0 1 AuxInfo=1/0/N:12,9,7,10,8,11,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,11.1/rA:22ClClClOO1NCCCC3CCHHHHHHHHHH/rB:;;;;;;s4s6;s7;s5s6s7;s1s2s3s8;s9;s7;s7;s8;s9;s9;s6;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16246.inp" -scrdir="/scratch/" chk=000036729.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 000036729 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 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 11 11 11 8 22 10 8 10 18 9 10 13 14 11 15 12 16 17 19 20 21 1.7936 1.7967 1.7942 1.4251 0.972 1.2278 1.4555 1.3875 1.016 1.5267 1.5195 1.0969 1.0969 1.5399 1.0967 1.5223 1.0966 1.0967 1.0944 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 9 9 9 10 10 13 4 4 4 6 6 11 7 7 7 12 12 16 5 5 6 1 1 1 2 2 3 9 9 9 19 19 20 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 10 18 18 10 13 14 13 14 14 6 11 15 11 15 15 12 16 17 16 17 17 6 7 7 2 3 8 3 8 8 19 20 21 20 21 21 106.9173 123.6274 117.4359 118.8211 113.7638 109.6587 109.6136 107.9738 107.9791 107.6589 107.2333 110.0891 107.3955 112.9881 108.3617 110.5621 112.5364 109.6682 109.6598 109.0976 109.1161 106.5828 125.2081 123.2823 111.4984 108.2929 108.5071 111.4241 107.6833 109.9241 110.894 110.2885 110.9049 110.9054 108.1559 108.158 108.3305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 10 10 10 18 18 18 8 8 18 18 10 10 10 13 13 13 14 14 14 9 9 13 13 14 14 4 4 4 6 6 6 15 15 15 7 7 7 16 16 16 17 17 17 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 11 15 4 11 15 4 11 15 5 7 5 7 12 16 17 12 16 17 12 16 17 5 6 5 6 5 6 1 2 3 1 2 3 1 2 3 19 20 21 19 20 21 19 20 21 49.8776 173.1646 -66.4057 -83.8238 154.6935 31.8194 92.2134 -29.2693 -152.1433 -0.0034 -178.817 -175.989 5.1975 179.9643 -58.4016 58.3125 -59.0162 62.6179 179.332 58.9708 -179.3951 -62.681 1.1592 179.9996 -120.7977 58.0427 123.0624 -58.0972 -59.8607 60.1965 179.157 59.9954 -179.9474 -60.9869 -178.3626 -58.3054 60.6551 179.9936 60.2032 -60.2131 58.0357 -61.7547 177.829 -58.0461 -177.8365 61.7472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 5460 NPrTT= 25930 LenC2= 4730 LenP2D= 14828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00130 0.00224 0.00440 0.00478 0.00660 0.01257 0.01923 0.03543 0.03702 0.04201 0.04887 0.05367 0.05533 0.05590 0.05642 0.05850 0.07542 0.08233 0.08398 0.08773 0.09459 0.12134 0.13027 0.15558 0.16011 0.16015 0.16045 0.16149 0.17060 0.18603 0.20246 0.21699 0.22046 0.22727 0.23560 0.25163 0.25248 0.26054 0.26973 0.27451 0.27910 0.29863 0.30218 0.32341 0.34027 0.34042 0.34078 0.34132 0.34289 0.34312 0.34341 0.34550 0.36980 0.40188 0.42383 0.45104 0.48032 0.52946 0.85102 RFO step: Lambda=-4.73775598D-08. 1 2 0.00119124 0.00000073 0.00000086 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.53195 3.48865 3.52221 2.75376 1.87101 2.39305 2.74068 2.64537 1.93294 2.92254 2.88629 2.09683 2.09346 2.93248 2.09407 2.91437 2.08782 2.09279 2.08778 2.09097 2.09104 1.89592 2.11766 2.05956 2.10368 1.96440 1.90013 1.92971 1.87065 1.93458 1.86009 1.96400 1.84567 1.95641 1.95052 1.85766 1.88998 1.95640 1.89067 1.90849 1.92950 1.91823 1.85770 2.11710 2.15384 2.01213 1.90789 1.89632 1.92933 1.90020 1.92899 1.90057 1.93641 1.93941 1.94630 1.87941 1.87944 1.88002 1.41167 -2.73750 -0.68155 -1.93024 2.27929 0.21923 1.13909 -0.93456 -2.99463 0.00878 -3.11704 -3.05874 0.09864 -3.03336 -0.89973 1.11807 -0.96199 1.17164 -3.09375 1.07582 -3.07374 -1.05594 0.65851 -2.49923 -1.43004 1.69540 2.82984 -0.32790 -1.08049 1.03413 3.12069 1.06213 -3.10643 -1.01987 3.10277 -1.06579 1.02076 -3.13825 1.05455 -1.04323 1.03357 -1.05681 3.12859 -1.01206 -3.10244 1.08296 -0.00008 0.00007 -0.00001 -0.00005 -0.00001 0.00007 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00062 -0.00020 -0.00020 -0.00001 0.00006 0.00008 0.00003 0.00003 0.00005 -0.00008 0.00006 -0.00001 -0.00001 0.00000 -0.00008 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00006 0.00011 0.00001 -0.00008 -0.00003 -0.00005 0.00002 0.00003 0.00004 -0.00001 0.00005 -0.00012 0.00019 0.00002 -0.00011 -0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00005 0.00000 -0.00005 0.00018 0.00016 -0.00017 -0.00012 0.00001 -0.00005 0.00009 0.00001 -0.00002 -0.00002 -0.00001 -0.00201 -0.00204 -0.00203 -0.00117 -0.00106 -0.00098 -0.00050 -0.00038 -0.00031 -0.00015 -0.00004 -0.00084 -0.00074 0.00048 0.00049 0.00049 0.00047 0.00048 0.00048 0.00043 0.00045 0.00045 0.00055 0.00045 0.00061 0.00050 0.00059 0.00048 0.00040 0.00036 0.00008 0.00038 0.00034 0.00006 0.00025 0.00021 -0.00007 0.00076 0.00076 0.00071 0.00079 0.00079 0.00073 0.00078 0.00078 0.00073 -0.00016 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00005 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00009 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00004 0.00005 -0.00003 -0.00002 -0.00006 0.00007 0.00006 -0.00003 -0.00008 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00007 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00010 0.00005 0.00006 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00051 0.00047 0.00061 -0.00065 -0.00068 -0.00067 -0.00094 -0.00096 -0.00096 -0.00003 -0.00017 0.00026 0.00012 -0.00002 -0.00003 -0.00007 0.00007 0.00006 0.00002 0.00002 0.00002 -0.00003 -0.00078 -0.00063 -0.00084 -0.00069 -0.00082 -0.00068 0.00021 0.00018 0.00016 0.00016 0.00013 0.00011 0.00008 0.00005 0.00003 0.00009 0.00008 0.00012 0.00009 0.00008 0.00012 0.00009 0.00008 0.00012 -0.00058 0.00065 -0.00019 -0.00022 -0.00002 0.00006 0.00010 0.00002 0.00002 0.00004 -0.00007 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00014 0.00012 -0.00003 -0.00007 0.00001 -0.00005 -0.00002 0.00009 0.00001 -0.00003 -0.00001 -0.00006 0.00025 -0.00002 -0.00019 0.00004 0.00001 -0.00004 0.00000 0.00003 0.00003 -0.00002 0.00007 -0.00004 -0.00003 -0.00002 0.00020 0.00016 -0.00017 -0.00022 0.00005 0.00001 0.00004 0.00004 -0.00002 -0.00004 -0.00003 -0.00150 -0.00157 -0.00142 -0.00183 -0.00173 -0.00166 -0.00144 -0.00134 -0.00127 -0.00018 -0.00021 -0.00058 -0.00061 0.00045 0.00046 0.00041 0.00054 0.00055 0.00050 0.00045 0.00047 0.00041 -0.00022 -0.00018 -0.00023 -0.00019 -0.00024 -0.00020 0.00061 0.00054 0.00023 0.00054 0.00047 0.00017 0.00033 0.00026 -0.00005 0.00085 0.00085 0.00083 0.00088 0.00087 0.00086 0.00087 0.00087 0.00085 3.53137 3.48930 3.52202 2.75354 1.87100 2.39311 2.74078 2.64540 1.93296 2.92258 2.88622 2.09684 2.09348 2.93246 2.09408 2.91434 2.08783 2.09279 2.08780 2.09096 2.09105 1.89606 2.11778 2.05953 2.10361 1.96440 1.90008 1.92969 1.87073 1.93459 1.86006 1.96398 1.84561 1.95665 1.95050 1.85747 1.89002 1.95640 1.89063 1.90849 1.92953 1.91826 1.85768 2.11717 2.15380 2.01210 1.90787 1.89652 1.92949 1.90003 1.92877 1.90062 1.93642 1.93944 1.94634 1.87939 1.87940 1.87999 1.41017 -2.73907 -0.68297 -1.93207 2.27756 0.21757 1.13765 -0.93591 -2.99590 0.00860 -3.11725 -3.05931 0.09802 -3.03290 -0.89927 1.11848 -0.96145 1.17219 -3.09325 1.07627 -3.07327 -1.05553 0.65829 -2.49941 -1.43027 1.69521 2.82960 -0.32810 -1.07989 1.03467 3.12092 1.06268 -3.10595 -1.01971 3.10309 -1.06553 1.02071 -3.13740 1.05539 -1.04241 1.03445 -1.05593 3.12945 -1.01118 -3.10157 1.08381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.004862 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.834481e-08 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 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 11 11 11 8 22 10 8 10 18 9 10 13 14 11 15 12 16 17 19 20 21 1.869 1.8461 1.8639 1.4572 0.9901 1.2663 1.4503 1.3999 1.0229 1.5465 1.5274 1.1096 1.1078 1.5518 1.1081 1.5422 1.1048 1.1075 1.1048 1.1065 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 8 10 9 9 9 10 10 13 4 4 4 6 6 11 7 7 7 12 12 16 5 5 6 1 1 1 2 2 3 9 9 9 19 19 20 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 22 10 18 18 10 13 14 13 14 14 6 11 15 11 15 15 12 16 17 16 17 17 6 7 7 2 3 8 3 8 8 19 20 21 20 21 21 108.6283 121.3331 118.0039 120.532 112.5517 108.8695 110.5641 107.1802 110.8434 106.5753 112.5287 105.749 112.0939 111.7566 106.436 108.2877 112.0932 108.3273 109.3484 110.5521 109.9067 106.4383 121.3009 123.4059 115.2866 109.314 108.6512 110.5425 108.8732 110.5228 108.8945 110.948 111.1197 111.5147 107.6821 107.6841 107.7171 -DE/DX = 0.0|-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 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 22 22 22 10 10 10 18 18 18 8 8 18 18 10 10 10 13 13 13 14 14 14 9 9 13 13 14 14 4 4 4 6 6 6 15 15 15 7 7 7 16 16 16 17 17 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 11 15 4 11 15 4 11 15 5 7 5 7 12 16 17 12 16 17 12 16 17 5 6 5 6 5 6 1 2 3 1 2 3 1 2 3 19 20 21 19 20 21 19 20 80.8825 -156.8471 -39.0499 -110.5946 130.594 12.5609 65.2648 -53.5466 -171.5796 0.5029 -178.593 -175.2527 5.6514 -173.7986 -51.5508 64.0605 -55.1178 67.1301 -177.2586 61.6399 -176.1122 -60.501 37.7301 -143.1953 -81.9355 97.1391 162.1379 -18.7876 -61.9077 59.2515 178.8021 60.8557 -177.9851 -58.4345 177.7754 -61.0654 58.4853 -179.8087 60.4212 -59.7729 59.2194 -60.5507 179.2552 -57.9866 -177.7568 -DE/DX = 0.0|-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 0 224.42869999999994 AuxInfo=1/0/N:12,9,7,10,8,11,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,11.1/rA:22ClClClOO1NCCCC3CCHHHHHHHHHH/rB:;;;;;;s4s6;s7;s5s6s7;s1s2s3s8;s9;s7;s7;s8;s9;s9;s6;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909995 0.000000 2.911849 2.899252 0.000000 3.088971 3.061995 4.026461 0.000000 5.383967 5.474606 4.813792 3.364918 0.000000 3.159485 4.071500 3.158960 2.319146 2.323126 0.000000 5.226992 6.455938 5.011343 4.410870 2.421588 2.404056 0.000000 2.757882 2.735918 2.749741 1.425112 2.908901 1.455491 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-0.00440 -0.00011 0.00375 0.00231 0.00005 0.00002 -0.00001 0.00084 -0.00052 -0.00079 0.00133 0.00037 -0.00009 0.00069 0.00017 0.00003 0.00155 0.00060 -0.00023 0.00034 -0.00023 0.00021 -0.00017 0.00016 -0.00012 -0.00008 0.00022 0.00024 0.00458 0.00613 -0.01920 -0.00058 -0.00212 -0.00268 0.00650 -0.03609 0.02701 -0.00237 -0.01873 0.04215 0.07477 -0.05547 0.03072 -0.02005 0.04849 0.04710 0.01902 0.03279 0.01217 -0.00224 0.03950 0.01047 -0.00177 -0.01575 0.02214 0.02701 -0.04665 -0.00074 0.00163 -0.00186 0.00706 -0.00443 -0.01160 0.00742 -0.10199 0.14624 0.12703 -0.05273 0.58972 1.05001 0.22937 -0.26800 0.39220 -0.00388 0.10079 0.61520 0.25726 0.00849 -0.53488 -0.14176 0.24604 0.28168 0.02709 0.20923 -0.23673 -0.33370 0.39357 -0.23128 -0.26105 0.01196 0.01164 -0.31916 0.20894 0.05530 0.27298 0.23336 -0.75406 -0.13487 -0.30313 -0.00416 0.41686 -0.17966 -0.12072 0.09444 0.05135 0.02031 -0.02607 -0.14104 0.10286 0.02058 -0.18397 0.09144 0.51518 -0.10452 -0.11392 0.18544 -0.34247 -0.00071 -0.13470 0.45618 0.57489 0.29555 -0.36581 0.33130 -1.49647 -0.75695 0.09788 0.55935 -0.55698 0.89853 0.82622 0.11253 0.16872 -0.03413 0.14511 -0.54446 0.24297 -0.27795 0.21972 -0.36188 0.62493 0.01128 0.29719 -0.35676 0.00769 -0.03514 -0.02069 -0.02469 0.01864 0.03707 0.03523 0.00891 -0.01657 -0.08191 0.00344 0.08296 -0.04322 0.04232 0.03191 -0.01556 0.02395 0.01493 0.04526 -0.04100 0.04549 -0.01631 0.00059 0.01727 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74386 1.22398 0.97475 1.01087 1.09266 0.90478 1.80251 1.79871 1.78634 0.22692 0.22725 0.22860 0.92491 0.87686 0.71521 0.92219 0.82906 0.54910 0.74387 1.22397 0.97491 1.01058 1.09607 0.89960 1.78677 1.79817 1.80240 0.22860 0.22731 0.22691 0.72077 0.86949 0.92425 0.58827 0.79501 0.89404 0.74386 1.22398 0.97473 1.01100 1.09331 0.90062 1.80315 1.79235 1.79201 0.22690 0.22802 0.22806 0.93286 0.79300 0.78851 0.92123 0.70303 0.67705 1.13228 0.85950 0.94391 0.89594 1.16191 1.12066 1.18707 0.37791 0.31698 0.39165 1.13246 0.85923 0.97220 0.84228 1.30769 1.06236 1.03495 0.44046 0.24811 0.32475 1.15914 0.83110 0.82346 0.70140 0.94993 1.05422 1.12746 0.06749 0.26359 0.38245 1.17421 0.81414 0.72526 0.64762 0.88018 0.90240 0.92118 0.10164 0.18581 0.19608 1.17442 0.81418 0.74999 0.46590 0.80776 0.82489 0.91064 -0.00661 0.07149 0.13074 1.17424 0.81430 0.72607 0.58811 0.84323 0.90726 0.92943 0.04081 0.12791 0.19629 1.17452 0.81409 0.79404 0.21536 0.88654 0.84975 0.76327 0.04801 0.07780 0.13376 1.17461 0.81371 0.70289 1.01651 0.86581 0.83342 0.78536 0.21644 0.21577 0.19695 1.17421 0.81435 0.72590 0.67414 0.90113 0.90465 0.91923 0.17650 0.18569 0.20893 0.51282 0.24817 0.51366 0.25603 0.50952 0.19371 0.51601 0.25953 0.51635 0.26405 0.49285 0.18284 0.51489 0.25758 0.51545 0.27596 0.51559 0.27679 0.48892 0.13059 2.2899 -2.0796 1.0535 3.2678 -96.3448 -94.2458 -93.2808 -2.6060 5.0959 1.1600 -1.7210 0.3780 1.3430 -2.6060 5.0959 1.1600 171.7860 51.7113 5.4476 47.1924 13.7343 -3.5155 51.1303 12.5807 6.8993 11.2897 -4399.7266 -673.5399 -486.4383 -66.3398 -28.0712 -70.6633 20.4182 -27.9820 -3.8074 -886.6716 -829.9139 -188.4952 -5.7819 1.1692 -16.8076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.42869999999994 AuxInfo=1/0/N:12,9,7,10,8,11,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,11.1/rA:22ClClClOO1NCCCC3CCHHHHHHHHHH/rB:;;;;;;s4s6;s7;s5s6s7;s1s2s3s8;s9;s7;s7;s8;s9;s9;s6;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.030485 0.000000 3.032400 3.017990 0.000000 3.081382 3.034534 4.065623 0.000000 5.338623 5.246132 4.163693 3.743122 0.000000 3.180804 4.116727 3.112748 2.417931 2.324921 0.000000 5.329936 6.494064 4.761333 4.696342 2.462974 2.473669 0.000000 2.817237 2.797304 2.784840 1.457226 2.816343 1.450304 3.839077 0.000000 6.744149 7.703667 6.167195 5.625276 2.951027 3.731885 1.546539 4.965754 0.000000 4.548127 5.158761 3.820247 3.444223 1.266348 1.399872 1.527359 2.484859 2.556646 0.000000 1.869027 1.846116 1.863871 2.399820 4.068043 2.485936 4.823532 1.551799 6.155449 3.651188 0.000000 7.762293 9.034695 7.228881 7.003261 4.418559 4.983722 2.562101 6.325540 1.542219 3.923814 7.383064 0.000000 5.585857 6.741301 4.556865 5.390600 2.905375 3.012787 1.109594 4.314837 2.175536 2.136634 5.040132 2.757851 0.000000 4.969515 6.618805 4.986347 4.680398 3.336264 2.557450 1.107812 4.002155 2.196048 2.182699 4.864083 2.835231 1.777577 0.000000 3.792130 2.970171 2.922755 2.136868 2.313182 2.059319 4.015149 1.108134 4.968491 2.507494 2.171457 6.409448 4.413950 4.455091 0.000000 7.211042 7.761469 6.232134 5.876930 2.626680 4.078155 2.164944 5.126556 1.104827 2.720076 6.348855 2.189842 2.534081 3.091736 4.885630 0.000000 6.814738 7.754375 6.619980 5.340142 3.189655 3.835268 2.180167 4.964653 1.107455 2.835170 6.296228 2.183567 3.090203 2.530251 5.027368 1.771888 0.000000 2.796811 4.504994 3.426326 2.793698 3.238860 1.022869 2.622316 2.131365 3.973675 2.112049 2.761332 5.011499 3.140898 2.266059 2.979990 4.548369 4.056380 0.000000 8.746778 9.891609 8.204051 7.737325 5.046099 5.872359 3.524181 7.149287 2.194851 4.741835 8.305292 1.104808 3.779743 3.843063 7.155037 2.539343 2.523030 5.964754 0.000000 7.975018 9.226971 7.116577 7.502182 4.678142 5.297452 2.832319 6.641063 2.198295 4.216226 7.547500 1.106493 2.571402 3.214234 6.672102 2.551230 3.109761 5.338586 1.785368 0.000000 7.597130 9.207525 7.444711 7.076463 5.015016 5.098542 2.833246 6.504460 2.203300 4.283433 7.487810 1.106528 3.111292 2.657114 6.768681 3.117053 2.558367 4.906599 1.785419 1.787155 0.000000 4.057739 3.730826 4.754047 0.990098 3.520604 2.775171 4.726688 2.006374 5.404382 3.451698 3.241054 6.847138 5.527279 4.826110 2.288147 5.569069 4.989972 3.301560 7.465878 7.431526 6.998328 0.000000 1.1085468 0.2731246 0.2707184 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= 159 159 159 159 159 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 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 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 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 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 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 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= 5460 NPrTT= 25930 LenC2= 4732 LenP2D= 14788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.51D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1818.89147862472 -1817.60119741370 1.290281211026 -1818.76916871449 -1.167971300796 -1819.17230886403 -0.403140149535 -1819.16505953895 0.007249325078 -1819.19173054252 -0.026671003566 -1819.19746153069 -0.005730988172 -1819.19754956950 -0.000088038808 -1819.19756827339 -0.000018703892 -1819.19756966044 -0.000001387055 -1819.19774550703 -0.000175846589 -1819.19774577700 -0.000000269971 -1819.19774569108 0.000000085924 -1819.19774581844 -0.000000127362 -1819.19774582941 -0.000000010967 -1819.19774582994 -0.000000000534 -1819.19774583000 -0.000000000056 -1819.19774583001 -0.000000000013 -1819.19774583 18 1.814073169728e+03 -6.423550678116e+03 1.731493498314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.00898485e-01 -8.18197053e-01 4.14479826e-01 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 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000523954 -0.013197251 0.029532596 -0.020070039 0.017832154 -0.005170514 0.010490144 -0.018422607 -0.022476081 -0.032208866 0.006145786 0.016992936 -0.003896337 0.046309702 -0.025257377 -0.010542474 -0.011328274 -0.009376667 0.003871459 0.001262136 0.000224481 0.022147486 0.003048644 -0.001894750 -0.000338010 0.003811742 -0.002073229 0.004678068 -0.042461744 0.017704677 0.006992774 0.016366035 0.000490856 0.000842839 -0.001166228 0.000658359 -0.000625260 -0.007900059 -0.000994754 0.000641761 -0.003585963 0.008028287 -0.000734931 -0.004288148 -0.012074078 -0.001575815 0.002496518 -0.005529329 -0.000759696 0.006251244 0.000786747 0.000422665 -0.004555675 0.004632414 0.006581690 0.001071846 -0.001210702 0.000582276 -0.007524296 -0.002117487 0.001442944 -0.002025137 0.007537074 0.011533370 0.011859574 0.001586543 0.046309702 0.012973939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1819.21514613842 -1819.21520643964 -0.000060301221 -1819.21520586663 0.000000573016 -1819.21520689338 -0.000001026759 -1819.21520696019 -0.000000066805 -1819.21520700458 -0.000000044392 -1819.21520700588 -0.000000001299 -1819.21520700598 -0.000000000102 -1819.21520700595 0.000000000031 -1819.21520701 9 1.813294010736e+03 -6.399411022049e+03 1.720179018893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 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 -100.730481 -100.730165 -100.728632 -18.793542 -18.754199 -14.050208 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105.845440 561.643337 561.818249 561.846854 1.813294010736D+03 PT2046.400S Thu May 4 21:33:20 2017 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 O O N C C C C C C H H H H H H H H H H 0.161432 0.189031 0.166323 -0.387816 -0.224499 -0.360251 -0.548529 0.056598 -0.347646 0.242863 -0.821467 -0.684728 0.239014 0.230309 0.296768 0.224456 0.219596 0.324309 0.227532 0.208593 0.207623 0.380490 0.00000 -14.05021 -10.08771 -10.03356 -10.02268 -9.92183 -9.90445 -9.89180 -9.20916 -9.20889 -9.20735 -7.03565 -7.03553 -7.03418 -7.02115 -7.02060 -7.02053 -7.02038 -7.01906 -7.01860 -0.98352 -0.96212 -0.87475 -0.85083 -0.77119 -0.76996 -0.73325 -0.68974 -0.64327 -0.57185 -0.56516 -0.53782 -0.51546 -0.47642 -0.45763 -0.43980 -0.43011 -0.41803 -0.41158 -0.38862 -0.37720 -0.35874 -0.34032 -0.32919 -0.31893 -0.31295 -0.30944 -0.30554 -0.29815 -0.29558 -0.28758 -0.28519 -0.27379 -0.26949 -0.24143 -0.22281 -0.09649 -0.06026 -0.05229 -0.03692 0.03422 0.04794 0.08064 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-0.02172 0.08207 0.13043 0.42872 0.32379 -0.50044 0.75326 -0.04582 -0.29402 -0.10804 0.03594 0.10047 0.00629 -0.01184 -0.16996 -0.07344 0.25215 -0.13866 0.02953 -0.32865 0.39909 -0.25600 -0.15660 -0.17771 0.16439 -0.15461 -0.31496 0.15737 -0.22771 -0.07721 -0.18814 -0.36257 0.08043 0.21624 0.07527 -0.08575 -0.05398 0.16771 -0.12044 -0.07267 0.00169 0.15512 -0.27770 -0.23284 -0.54853 -0.12544 0.32741 0.45917 0.58804 0.18188 0.02926 0.70502 -0.07290 -1.03955 1.05962 -0.50181 -0.35282 0.36895 -0.30603 -0.52898 0.51005 -0.21125 0.20159 -0.07544 -0.05493 0.23473 0.16809 0.18545 0.10119 -0.17585 -0.22085 0.10718 0.22584 0.20016 0.02097 -0.02038 0.06191 -0.02329 -0.01196 -0.00301 -0.01679 0.03116 0.01313 -0.08168 -0.00358 0.06942 -0.03757 0.05145 0.02813 -0.00936 -0.00565 0.00584 0.02056 -0.02000 0.01449 -0.01635 0.00000 0.01406 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22397 0.97487 1.01115 1.09398 0.91029 1.80228 1.79917 1.78512 0.22721 0.22752 0.22905 0.91875 0.87904 0.69508 0.93740 0.86463 0.57745 0.74388 1.22396 0.97497 1.01083 1.09772 0.90565 1.78760 1.79754 1.80140 0.22865 0.22761 0.22721 0.72940 0.85845 0.90894 0.63652 0.81250 0.89062 0.74387 1.22396 0.97490 1.01108 1.09554 0.90567 1.80249 1.79164 1.79242 0.22717 0.22839 0.22829 0.92198 0.77991 0.79034 0.92482 0.72489 0.72311 1.13236 0.85944 0.94895 0.90541 1.24651 1.01018 1.18230 0.44831 0.23391 0.41863 1.13252 0.85919 0.97378 0.85787 1.29081 1.04633 1.04070 0.45948 0.32311 0.27885 1.15918 0.83110 0.82672 0.69880 0.96204 1.10646 1.04672 0.11175 0.35229 0.25149 1.17426 0.81418 0.72517 0.65762 0.86683 0.89555 0.91727 0.08742 0.17068 0.20150 1.17444 0.81418 0.74382 0.49817 0.80894 0.80622 0.91442 0.03198 0.05739 0.16597 1.17429 0.81433 0.72537 0.60523 0.83214 0.88502 0.93877 0.03753 0.12771 0.20728 1.17461 0.81407 0.79633 0.25120 0.87109 0.78964 0.79787 0.04148 0.10491 0.07699 1.17489 0.81361 0.71765 0.97413 0.83434 0.79613 0.74152 0.17742 0.18603 0.19842 1.17425 0.81438 0.72478 0.68582 0.88847 0.89933 0.91501 0.17002 0.19376 0.21504 0.50550 0.25363 0.51251 0.27865 0.50011 0.19618 0.51059 0.24774 0.51342 0.28115 0.48738 0.18994 0.51063 0.26397 0.51023 0.27889 0.51099 0.28123 0.48248 0.14792 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 O O N C C C C C C H H H H H H H H H H 0.099163 0.136564 0.109505 -0.386010 -0.262648 -0.346544 -0.510485 -0.015536 -0.347674 0.281814 -0.614151 -0.680874 0.240874 0.208840 0.303710 0.241667 0.205435 0.322682 0.225401 0.210880 0.207786 0.369602 0.00000 1.04160975e+00 -1.71765422e-01 6.79745970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6475 -0.4366 1.7277 3.1914 -95.9362 -88.8276 -96.4825 -3.9439 5.7581 0.7194 -2.1874 4.9212 -2.7338 -3.9439 5.7581 0.7194 179.3247 72.6290 10.1902 47.5103 17.0412 -4.1415 47.6937 8.3710 4.3592 10.1358 -4374.7731 -589.1168 -571.0744 -2.5902 22.7034 -13.6360 24.7519 21.0432 -2.6020 -855.6939 -844.4963 -195.9090 -7.0634 9.1817 1.4949 0 -1819.215207 6.243E-9 3.282E-5 -1.626307,3.6587853,-2.0324783,-2.9322011,4.2809813,0.5348456 C01 [X(C6H10Cl3N1O2)] 1.0416097 -0.1717654 0.679746 @ 0.000007506 0.000031938 -0.000074121 -0.000057202 0.000030092 -0.000026202 -0.000004476 0.000011533 -0.000001285 0.000009143 -0.000036242 -0.000040246 0.000012309 0.000037524 -0.000053621 0.000024727 -0.000027758 -0.000023112 -0.000037633 0.000020698 -0.000023874 -0.000076745 0.000060658 0.000029205 0.000022304 0.000004714 0.000006439 0.000000094 -0.000050150 0.000067513 0.000082188 -0.000095248 0.000110662 -0.000016959 0.000008630 -0.000008534 0.000007808 -0.000000993 0.000005102 0.000003566 -0.000003928 0.000006528 0.000015066 -0.000006413 0.000002367 -0.000003863 0.000005278 -0.000000320 -0.000001316 0.000004706 -0.000004592 0.000005186 0.000000396 0.000009137 0.000004207 0.000007009 0.000004565 0.000006392 0.000007437 -0.000001229 0.000003272 -0.000001437 0.000000974 -0.000005575 -0.000008445 0.000014644 224.42869999999994 AuxInfo=1/0/N:12,9,7,10,8,11,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,11.1/rA:22ClClClOO1NCCCC3CCHHHHHHHHHH/rB:;;;;;;s4s6;s7;s5s6s7;s1s2s3s8;s9;s7;s7;s8;s9;s9;s6;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000036729 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.42869999999994 0 1 AuxInfo=1/0/N:12,9,7,10,8,11,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,11.1/rA:22ClClClOO1NCCCC3CCHHHHHHHHHH/rB:;;;;;;s4s6;s7;s5s6s7;s1s2s3s8;s9;s7;s7;s8;s9;s9;s6;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17176.inp" -scrdir="/scratch/" chk=000036729-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 000036729 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 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000038 0.090456 0.035001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.862251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.7228511695 164 364 164 60 60 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 0 224.42869999999994 AuxInfo=1/0/N:12,9,7,10,8,11,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,11.1/rA:22ClClClOO1NCCCC3CCHHHHHHHHHH/rB:;;;;;;s4s6;s7;s5s6s7;s1s2s3s8;s9;s7;s7;s8;s9;s9;s6;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.030485 0.000000 3.032400 3.017990 0.000000 3.081381 3.034534 4.065622 0.000000 5.338622 5.246132 4.163692 3.743122 0.000000 3.180803 4.116727 3.112748 2.417930 2.324921 0.000000 5.329936 6.494064 4.761332 4.696342 2.462973 2.473670 0.000000 2.817236 2.797304 2.784840 1.457225 2.816343 1.450304 3.839077 0.000000 6.744149 7.703667 6.167195 5.625276 2.951027 3.731886 1.546540 4.965755 0.000000 4.548126 5.158761 3.820247 3.444223 1.266348 1.399872 1.527359 2.484859 2.556646 0.000000 1.869027 1.846115 1.863871 2.399820 4.068043 2.485936 4.823532 1.551799 6.155449 3.651188 0.000000 7.762293 9.034695 7.228881 7.003261 4.418558 4.983723 2.562102 6.325541 1.542219 3.923815 7.383065 0.000000 5.585857 6.741302 4.556865 5.390600 2.905375 3.012788 1.109594 4.314838 2.175536 2.136634 5.040132 2.757851 0.000000 4.969514 6.618805 4.986346 4.680397 3.336263 2.557450 1.107813 4.002155 2.196049 2.182699 4.864083 2.835232 1.777578 0.000000 3.792129 2.970171 2.922754 2.136867 2.313182 2.059319 4.015149 1.108134 4.968491 2.507494 2.171456 6.409448 4.413950 4.455091 0.000000 7.211042 7.761470 6.232134 5.876930 2.626680 4.078156 2.164945 5.126556 1.104827 2.720077 6.348855 2.189842 2.534081 3.091737 4.885630 0.000000 6.814738 7.754375 6.619980 5.340142 3.189654 3.835269 2.180168 4.964654 1.107456 2.835171 6.296229 2.183567 3.090204 2.530252 5.027368 1.771888 0.000000 2.796811 4.504994 3.426326 2.793698 3.238859 1.022869 2.622316 2.131365 3.973675 2.112049 2.761333 5.011499 3.140898 2.266059 2.979990 4.548369 4.056380 0.000000 8.746778 9.891609 8.204051 7.737325 5.046099 5.872359 3.524181 7.149288 2.194850 4.741835 8.305292 1.104808 3.779743 3.843063 7.155037 2.539343 2.523030 5.964754 0.000000 7.975017 9.226970 7.116576 7.502181 4.678141 5.297452 2.832318 6.641062 2.198294 4.216225 7.547500 1.106493 2.571401 3.214234 6.672101 2.551229 3.109760 5.338586 1.785368 0.000000 7.597129 9.207525 7.444711 7.076463 5.015016 5.098542 2.833246 6.504460 2.203300 4.283433 7.487810 1.106528 3.111292 2.657115 6.768680 3.117053 2.558367 4.906599 1.785419 1.787155 0.000000 4.057738 3.730827 4.754047 0.990099 3.520604 2.775171 4.726689 2.006375 5.404383 3.451699 3.241055 6.847139 5.527280 4.826110 2.288148 5.569070 4.989973 3.301561 7.465879 7.431526 6.998328 0.000000 C6H10Cl3NO2 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 0 224.42869999999994 AuxInfo=1/0/N:12,9,7,10,8,11,1,2,3,6,5,4/E:(7,8,9)/CRV:4.3,11.1/rA:22ClClClOO1NCCCC3CCHHHHHHHHHH/rB:;;;;;;s4s6;s7;s5s6s7;s1s2s3s8;s9;s7;s7;s8;s9;s9;s6;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1085471 0.2731246 0.2707184 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= 5460 NPrTT= 25930 LenC2= 4732 LenP2D= 14788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.51D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1818.91682415629 -1817.76596864859 1.150855507696 -1818.82194023569 -1.055971587102 -1819.19376354655 -0.371823310853 -1819.18992005465 0.003843491894 -1819.20513237269 -0.015212318034 -1819.21492314371 -0.009790771021 -1819.21508210685 -0.000158963139 -1819.21510966457 -0.000027557724 -1819.21511115728 -0.000001492713 -1819.21520661558 -0.000095458298 -1819.21520692002 -0.000000304442 -1819.21520677205 0.000000147979 -1819.21520695341 -0.000000181360 -1819.21520696336 -0.000000009951 -1819.21520696369 -0.000000000331 -1819.21520696372 -0.000000000032 -1819.21520696371 0.000000000005 -1819.21520696 18 1.813293999440e+03 -6.399411060580e+03 1.720179003007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789934. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.04D-15 1.45D-09 XBig12= 1.35D+02 4.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.04D-15 1.45D-09 XBig12= 3.20D+01 1.15D+00. 66 vectors produced by pass 2 Test12= 9.04D-15 1.45D-09 XBig12= 2.33D-01 5.04D-02. 66 vectors produced by pass 3 Test12= 9.04D-15 1.45D-09 XBig12= 3.99D-04 2.15D-03. 46 vectors produced by pass 4 Test12= 9.04D-15 1.45D-09 XBig12= 6.62D-08 3.27D-05. 5 vectors produced by pass 5 Test12= 9.04D-15 1.45D-09 XBig12= 4.98D-12 2.94D-07. 3 vectors produced by pass 6 Test12= 9.04D-15 1.45D-09 XBig12= 9.63D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.023 -9.895 95.229 -5.393 -4.217 98.231 181.098 -20.781 168.804 -20.949 -18.506 195.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT750S Thu May 4 21:36:47 2017 -100.73048 -100.73017 -100.72863 -18.79354 -18.75420 -14.05021 -10.08771 -10.03356 -10.02268 -9.92183 -9.90445 -9.89180 -9.20916 -9.20889 -9.20735 -7.03565 -7.03553 -7.03418 -7.02115 -7.02060 -7.02053 -7.02038 -7.01906 -7.01860 -0.98353 -0.96212 -0.87475 -0.85083 -0.77119 -0.76996 -0.73325 -0.68974 -0.64327 -0.57185 -0.56516 -0.53782 -0.51546 -0.47642 -0.45763 -0.43980 -0.43010 -0.41803 -0.41158 -0.38862 -0.37720 -0.35874 -0.34032 -0.32919 -0.31893 -0.31295 -0.30944 -0.30554 -0.29815 -0.29558 -0.28758 -0.28519 -0.27379 -0.26949 -0.24143 -0.22281 -0.09649 -0.06026 -0.05229 -0.03692 0.03421 0.04794 0.08064 0.10002 0.10866 0.11737 0.12155 0.12832 0.14108 0.14718 0.15943 0.17060 0.18722 0.19062 0.20292 0.21474 0.23147 0.25803 0.26384 0.27166 0.28630 0.29813 0.30757 0.31775 0.32663 0.33525 0.34150 0.35658 0.36784 0.38361 0.41756 0.43456 0.44331 0.45874 0.48648 0.50362 0.54537 0.55913 0.57361 0.60342 0.61004 0.63190 0.64954 0.66659 0.68887 0.69622 0.70600 0.72173 0.73050 0.74455 0.77210 0.78228 0.79686 0.83164 0.85880 0.86612 0.87728 0.90855 0.93650 0.94897 0.95773 0.97487 0.99628 1.02730 1.04486 1.06451 1.09297 1.11484 1.12378 1.15166 1.19656 1.22650 1.37991 1.41981 1.64000 1.67509 5.84339 5.84900 5.86438 5.87260 5.88791 5.89168 5.89355 5.89452 5.90167 8.55649 8.70741 8.72996 22.38616 22.40707 22.52012 22.54130 22.61950 22.64853 31.46890 41.47147 41.53687 217.42967 217.58957 217.61649 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 O O N C C C C C C H H H H H H H H H H 0.099154 0.136560 0.109468 -0.386009 -0.262635 -0.346569 -0.510447 -0.015535 -0.347650 0.281802 -0.614104 -0.680887 0.240861 0.208834 0.303714 0.241660 0.205427 0.322681 0.225402 0.210882 0.207788 0.369604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O N C C C C C C 0.099154 0.136560 0.109468 -0.016406 -0.262635 -0.023888 -0.060752 0.288179 0.099437 0.281802 -0.614104 -0.036816 0.00000 1.03635473e+00 -1.71819368e-01 6.87677192e-01 1.33023283e+02 -9.89548442e+00 9.52285118e+01 -5.39336344e+00 -4.21739803e+00 9.82313307e+01 -0.3768 -0.0017 0.0011 0.0017 4.4925 13.0004 18.8609 42.6756 47.0429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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