Gaussian 09 GINC-KIMIK2124 CBGUSER 000005561 EM64L-G09RevD.01 14-Apr-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 192.42989999999992 0 1 AuxInfo=1/0/N:8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)/rA:22ClClClNCCCCCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6646.inp" -scrdir="/scratch/" chk=000005561.chk nprocshared=8 mem=31GB #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 000005561 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 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 1 1 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 8 9 10 5 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 1.7798 1.7798 1.7798 1.4623 1.4624 1.4625 1.5208 1.0934 1.098 1.5208 1.094 1.098 1.5208 1.0935 1.0979 1.0947 1.0908 1.0945 1.0906 1.0947 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 4 4 4 8 8 11 4 4 4 9 9 13 4 4 4 10 10 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 110.4583 110.4565 110.4562 110.0056 111.6301 111.3884 105.299 110.4526 107.8809 110.0035 111.3616 111.3652 105.683 110.2513 108.0098 110.001 111.6522 111.4389 104.9972 110.5155 108.0369 110.2886 107.7169 103.946 111.8288 113.5956 109.0311 110.2898 107.768 103.4778 111.937 113.7024 109.1909 110.2865 107.747 103.7424 111.8538 113.7064 109.0526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 11 12 8 11 12 9 13 14 9 13 14 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 -58.9181 -175.4338 63.9 178.5831 62.0674 -58.5988 -178.9241 64.2505 -56.3795 -56.425 -173.2505 66.1196 -58.9208 -175.0748 64.0089 178.5791 62.4251 -58.4912 -179.3257 -59.4855 64.4512 -58.9085 60.9316 -175.1317 57.3074 177.1475 -58.9158 -179.3309 -59.3542 64.9672 -59.0103 60.9664 -174.7122 57.4695 177.4461 -58.2324 -179.3303 -59.4372 64.6347 -59.0645 60.8286 -175.0995 57.1989 177.0921 -58.8361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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= 4656 NPrTT= 21564 LenC2= 4164 LenP2D= 13493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.50D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00436 0.00491 0.00503 0.00667 0.00879 0.01059 0.04108 0.04462 0.04568 0.05028 0.05504 0.05521 0.05622 0.05669 0.05722 0.05812 0.05816 0.05963 0.09163 0.09256 0.09528 0.12529 0.12757 0.12781 0.14819 0.15562 0.15998 0.16006 0.16026 0.16068 0.19067 0.20159 0.22136 0.22285 0.22355 0.22475 0.23329 0.24583 0.26029 0.27771 0.27787 0.30320 0.30484 0.32127 0.33756 0.33909 0.33950 0.34285 0.34331 0.34376 0.34484 0.34689 0.34738 0.34750 0.34776 0.35265 0.36705 0.37475 0.38358 RFO step: Lambda=-5.24185783D-08. 1 2 3 0.00255759 0.00000369 0.00000000 0.00000585 0.00000528 0.00000528 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 A38 A39 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 3.58254 3.58146 3.58243 2.77931 2.77926 2.77917 2.90944 2.08956 2.09699 2.90896 2.08903 2.09781 2.90946 2.08943 2.09727 2.07918 2.08012 2.07913 2.08007 2.07918 2.08020 2.07401 2.07217 2.07170 1.93861 1.90693 1.94492 1.90071 1.90322 1.86764 1.93720 1.90636 1.94593 1.90114 1.90345 1.86801 1.93693 1.90764 1.94496 1.90172 1.90311 1.86777 1.91173 1.85126 1.83956 1.95856 1.96390 1.93142 1.91209 1.85313 1.83905 1.95723 1.96328 1.93185 1.91278 1.85238 1.83910 1.95810 1.96316 1.93105 -1.49295 2.69306 0.63291 2.03359 -0.06358 -2.12373 2.06816 -0.02829 -2.08914 -1.45828 2.72845 0.66760 -1.48170 2.70366 0.64289 2.04433 -0.05350 -2.11427 3.13568 -1.09626 1.09572 -1.04665 1.00459 -3.08661 0.98567 3.03691 -1.05430 3.13967 -1.09054 1.10048 -1.04396 1.00902 -3.08315 0.98916 3.04214 -1.05003 -3.13977 -1.08675 1.10379 -1.03843 1.01460 -3.07805 0.99454 3.04756 -1.04509 -0.00001 0.00000 -0.00001 -0.00007 -0.00008 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00014 -0.00019 -0.00018 0.00006 0.00004 -0.00005 0.00007 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00003 0.00005 0.00002 0.00030 0.00022 0.00021 0.00009 0.00008 -0.00015 0.00013 -0.00018 0.00004 -0.00001 0.00009 -0.00012 0.00017 -0.00016 0.00004 -0.00004 -0.00009 0.00010 0.00001 -0.00003 0.00005 0.00006 0.00001 0.00003 -0.00002 -0.00008 0.00001 0.00005 0.00006 0.00009 -0.00003 -0.00013 -0.00002 0.00004 0.00004 0.00004 -0.00004 -0.00011 0.00004 -0.00110 -0.00137 -0.00138 -0.00294 -0.00321 -0.00322 -0.00295 -0.00322 -0.00325 -0.00111 -0.00138 -0.00141 -0.00083 -0.00076 -0.00082 -0.00269 -0.00262 -0.00268 0.00013 0.00017 0.00011 0.00037 0.00041 0.00035 0.00039 0.00043 0.00037 -0.00009 0.00000 -0.00016 0.00013 0.00022 0.00006 0.00018 0.00027 0.00011 0.00037 0.00042 0.00036 0.00024 0.00029 0.00023 0.00029 0.00033 0.00028 -0.00002 -0.00001 0.00001 -0.00010 -0.00009 -0.00003 0.00004 -0.00003 0.00004 0.00003 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00010 -0.00001 0.00009 -0.00009 0.00011 -0.00016 0.00007 -0.00003 -0.00003 0.00013 0.00003 -0.00008 -0.00003 -0.00002 0.00005 0.00019 -0.00012 -0.00003 -0.00006 -0.00003 -0.00008 -0.00002 0.00000 0.00010 -0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00011 -0.00006 0.00000 0.00000 0.00002 -0.00008 -0.00002 0.00007 0.00000 -0.00106 -0.00086 -0.00083 -0.00075 -0.00055 -0.00052 -0.00045 -0.00041 -0.00049 -0.00078 -0.00075 -0.00083 0.00033 0.00021 0.00020 0.00065 0.00053 0.00052 0.00056 0.00054 0.00062 0.00040 0.00038 0.00046 0.00031 0.00029 0.00037 0.00003 0.00002 0.00006 0.00012 0.00012 0.00016 0.00004 0.00004 0.00008 -0.00002 -0.00001 0.00003 0.00022 0.00023 0.00028 0.00014 0.00015 0.00019 -0.00005 -0.00001 -0.00001 -0.00024 -0.00028 -0.00021 0.00009 0.00001 -0.00001 0.00009 0.00002 -0.00004 0.00006 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00027 0.00009 0.00017 0.00019 -0.00001 -0.00004 -0.00003 -0.00012 0.00001 -0.00004 0.00022 -0.00010 0.00009 -0.00020 0.00002 0.00001 0.00010 -0.00002 -0.00002 -0.00009 0.00002 -0.00002 -0.00001 0.00003 0.00008 -0.00009 0.00001 0.00001 0.00003 0.00011 0.00008 -0.00020 -0.00002 0.00004 0.00005 -0.00003 -0.00006 -0.00004 0.00005 -0.00216 -0.00223 -0.00221 -0.00369 -0.00376 -0.00374 -0.00340 -0.00363 -0.00375 -0.00189 -0.00213 -0.00224 -0.00050 -0.00055 -0.00062 -0.00204 -0.00209 -0.00216 0.00069 0.00072 0.00073 0.00077 0.00079 0.00081 0.00070 0.00072 0.00073 -0.00006 0.00002 -0.00009 0.00025 0.00034 0.00022 0.00022 0.00031 0.00019 0.00035 0.00040 0.00039 0.00046 0.00052 0.00051 0.00043 0.00048 0.00047 3.58250 3.58145 3.58243 2.77907 2.77899 2.77896 2.90953 2.08958 2.09698 2.90905 2.08905 2.09777 2.90952 2.08944 2.09727 2.07921 2.08012 2.07914 2.08007 2.07921 2.08021 2.07428 2.07226 2.07186 1.93879 1.90692 1.94488 1.90068 1.90310 1.86765 1.93715 1.90659 1.94584 1.90124 1.90325 1.86804 1.93695 1.90773 1.94493 1.90171 1.90302 1.86779 1.91170 1.85125 1.83959 1.95864 1.96380 1.93143 1.91210 1.85316 1.83916 1.95731 1.96308 1.93184 1.91282 1.85243 1.83906 1.95804 1.96312 1.93110 -1.49512 2.69082 0.63070 2.02990 -0.06734 -2.12746 2.06476 -0.03193 -2.09289 -1.46017 2.72633 0.66536 -1.48219 2.70311 0.64227 2.04229 -0.05559 -2.11643 3.13637 -1.09555 1.09645 -1.04588 1.00539 -3.08580 0.98636 3.03763 -1.05356 3.13960 -1.09051 1.10039 -1.04371 1.00936 -3.08293 0.98938 3.04244 -1.04984 -3.13943 -1.08634 1.10418 -1.03796 1.01512 -3.07755 0.99497 3.04805 -1.04461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.007388 0.002557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.656625e-07 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 8 9 10 5 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 1.8958 1.8952 1.8957 1.4707 1.4707 1.4707 1.5396 1.1057 1.1097 1.5394 1.1055 1.1101 1.5396 1.1057 1.1098 1.1003 1.1008 1.1002 1.1007 1.1003 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 5 5 6 4 4 4 8 8 11 4 4 4 9 9 13 4 4 4 10 10 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 7 7 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 118.8323 118.7264 118.6994 111.0739 109.2591 111.4358 108.9029 109.0462 107.0082 110.9932 109.2266 111.4938 108.9274 109.0594 107.0292 110.9781 109.2995 111.4379 108.9608 109.0399 107.0154 109.534 106.0695 105.3989 112.2171 112.5231 110.662 109.5548 106.1765 105.3697 112.1411 112.4876 110.6871 109.5944 106.1334 105.3726 112.191 112.4806 110.6411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 11 12 8 11 12 9 13 14 9 13 14 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 -85.54 154.3008 36.2632 116.5161 -3.6431 -121.6807 118.4971 -1.6209 -119.6991 -83.5531 156.3289 38.2508 -84.8949 154.908 36.8347 117.1317 -3.0654 -121.1387 179.6613 -62.8113 62.78 -59.9684 57.559 -176.8497 56.4746 174.002 -60.4067 179.8897 -62.4831 63.0527 -59.8145 57.8126 -176.6515 56.6745 174.3016 -60.1625 -179.8957 -62.266 63.2425 -59.4976 58.1322 -176.3594 56.9828 174.6125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.42989999999992 AuxInfo=1/0/N:8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)/rA:22ClClClNCCCCCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.936432 0.000000 6.924390 6.901467 0.000000 4.027775 4.027887 4.027809 0.000000 2.712523 5.113629 4.496560 1.462345 0.000000 4.496654 2.712565 5.113330 1.462445 2.402539 0.000000 5.113293 4.480389 2.712477 1.462468 2.402531 2.402608 0.000000 1.779830 5.320988 5.951723 2.443965 1.520803 2.849007 3.748811 0.000000 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 0.74381 1.22407 0.97373 1.01186 1.08106 0.92040 1.78529 1.80245 1.80106 0.22863 0.22752 0.22760 0.70273 0.91773 0.90054 0.58433 0.95678 0.92092 0.74381 1.22407 0.97375 1.01182 1.08113 0.92033 1.80090 1.78665 1.80125 0.22762 0.22855 0.22759 0.89818 0.71985 0.90292 0.93645 0.60090 0.92504 0.74381 1.22407 0.97373 1.01186 1.08103 0.92035 1.79526 1.79241 1.80113 0.22799 0.22817 0.22760 0.82781 0.79173 0.90144 0.78828 0.75116 0.92277 1.15936 0.83088 0.83068 0.75002 0.90315 0.90319 1.22616 0.04090 0.04091 0.37668 1.17427 0.81418 0.73424 0.59870 0.80728 0.92386 0.93254 0.01702 0.11111 0.17639 1.17427 0.81418 0.73432 0.59825 0.88375 0.84368 0.93578 0.03145 0.09495 0.17844 1.17427 0.81418 0.73411 0.59969 0.90198 0.82804 0.93385 0.13901 -0.01328 0.17826 1.17429 0.81410 0.72764 0.79921 0.75238 0.94664 0.95790 0.06416 0.19720 0.25703 1.17429 0.81409 0.72737 0.80176 0.91633 0.77885 0.96219 0.15066 0.10427 0.26428 1.17430 0.81409 0.72759 0.80001 0.87612 0.82126 0.95944 0.17022 0.08909 0.25968 0.52037 0.23982 0.51654 0.27266 0.52013 0.23877 0.51662 0.27283 0.52041 0.23824 0.51663 0.27205 0.51145 0.20933 0.51882 0.19886 0.51151 0.20915 0.51883 0.19809 0.51143 0.20942 0.51894 0.20006 -0.0053 0.0008 0.6717 0.6717 -95.3195 -95.2629 -81.7363 -0.0042 0.0460 0.0160 -4.5466 -4.4900 9.0366 -0.0042 0.0460 0.0160 -37.3423 -13.0214 15.8156 37.7410 12.8535 11.8800 0.0674 0.0025 11.7680 -0.1041 -2604.4512 -2572.6859 -151.5668 -0.4087 1.3832 0.1787 8.6622 0.2525 0.2575 -863.1629 -424.9817 -420.9006 -8.8182 -0.5083 -0.1442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.42989999999992 AuxInfo=1/0/N:8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)/rA:22ClClClNCCCCCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.059155 0.000000 7.032347 7.014782 0.000000 4.157193 4.156032 4.156981 0.000000 2.813600 5.167986 4.966920 1.470749 0.000000 4.969931 2.813267 5.158160 1.470723 2.532270 0.000000 5.158110 4.955458 2.814590 1.470675 2.530845 2.530469 0.000000 1.895800 5.408856 5.617137 2.482320 1.539609 3.302819 3.583429 0.000000 5.653469 1.895226 5.360167 2.480887 3.599084 1.539354 3.279889 3.841487 0.000000 5.379801 5.616099 1.895743 2.480846 3.293356 3.586788 1.539621 3.803767 3.799617 0.000000 2.970751 6.145076 4.600900 2.111542 1.105750 3.413069 2.555237 2.167056 4.500277 3.183775 0.000000 2.941380 5.239027 5.896017 2.141818 1.109678 2.695522 3.286639 2.171828 3.974821 4.298286 1.780982 0.000000 4.592513 2.969417 6.140116 2.110893 2.555967 1.105465 3.417127 3.180005 2.166939 4.488286 3.570814 2.319918 0.000000 5.884939 2.943428 5.246017 2.142847 3.276713 1.110111 2.704400 4.300269 2.172096 3.977603 3.979617 3.291535 1.781343 0.000000 6.140195 4.578282 2.968442 2.111938 3.414232 2.555046 1.105680 4.491215 3.156342 2.167766 3.568428 3.993159 3.575876 2.331257 0.000000 5.229876 5.881110 2.947365 2.141893 2.696429 3.283192 1.109826 3.959537 4.284718 2.171866 2.314489 3.311481 3.998065 3.307203 1.781129 0.000000 2.441182 5.773149 5.075779 2.795729 2.204993 3.791469 3.555462 1.100255 4.051583 3.314649 2.518454 3.104006 3.930713 4.785470 4.510877 4.006161 0.000000 2.431865 4.740098 6.273525 2.800237 2.209164 3.122861 4.105330 1.100753 3.404213 4.389628 3.103608 2.545352 2.801460 4.200223 4.839411 4.659093 1.810224 0.000000 5.130251 2.442180 5.706052 2.790325 3.578859 2.203804 3.759495 3.362833 1.100230 3.991674 4.527679 4.035801 2.518890 3.103836 3.900458 4.761397 3.487518 2.753552 0.000000 6.317460 2.430908 4.679349 2.800094 4.120933 2.208476 3.092363 4.435169 1.100724 3.359909 4.846617 4.669748 3.103010 2.543445 2.765652 4.171641 4.415891 4.174636 1.810453 0.000000 5.734699 5.078068 2.442045 2.789322 3.774273 3.558283 2.204680 4.005832 3.309598 1.100256 3.930154 4.770614 4.501035 4.032825 2.522518 3.104228 3.438645 4.355645 3.410885 2.705637 0.000000 4.704632 6.285441 2.431461 2.801429 3.112371 4.111949 2.208681 3.360629 4.401309 1.100794 2.807651 4.194831 4.837145 4.673333 3.103613 2.541384 2.695706 4.123837 4.363239 4.141766 1.810029 0.000000 0.4709766 0.4642403 0.2482742 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= 143 143 143 143 143 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 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= 4656 NPrTT= 21564 LenC2= 4168 LenP2D= 13362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 140 140 140 140 140 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1669.93339784293 -1669.96206747154 -0.028669628605 -1670.05431403950 -0.092246567960 -1670.06878724737 -0.014473207871 -1670.07421340515 -0.005426157785 -1670.07431568790 -0.000102282741 -1670.07433126002 -0.000015572126 -1670.07444157765 -0.000110317624 -1670.07444175108 -0.000000173437 -1670.07444174406 0.000000007019 -1670.07444177482 -0.000000030757 -1670.07444177672 -0.000000001896 -1670.07444177675 -0.000000000032 -1670.07444177676 -0.000000000008 -1670.07444178 14 1.665630512672e+03 -5.518484463526e+03 1.400428917175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07993001e-03 3.28892846e-04 2.64263775e-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 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.040716032 0.010397120 -0.012052843 -0.011192637 -0.041325044 -0.011017833 -0.029841070 0.030113521 -0.011696757 -0.000644906 0.000461839 0.009508280 0.011514695 -0.006326268 0.010444444 -0.011111073 -0.005984539 0.010192062 0.000158257 0.013841650 0.010799293 -0.018940686 -0.013000067 0.007193605 -0.001933239 0.021863895 0.005987019 0.021061082 -0.009375804 0.006631132 -0.001349016 0.006122352 0.001441199 0.002611060 -0.000094564 -0.013383579 0.005383127 -0.002112252 0.001530198 -0.000783232 -0.002609657 -0.013324817 -0.004437386 -0.004351698 0.001302750 -0.001583728 0.002219156 -0.013348565 -0.003072206 0.001424929 0.003863242 -0.004740504 -0.004302126 -0.000645228 0.002548924 0.002099396 0.004060345 -0.000952350 0.006522068 -0.000637950 0.000374341 -0.003425943 0.003861170 0.006214515 -0.002157964 -0.000707167 0.041325044 0.011870527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1670.10301423301 -1670.10304034821 -0.000026115198 -1670.10304037375 -0.000000025543 -1670.10304045258 -0.000000078824 -1670.10304046349 -0.000000010916 -1670.10304046416 -0.000000000668 -1670.10304046427 -0.000000000109 -1670.10304046424 0.000000000032 -1670.10304046 8 1.664715964435e+03 -5.476986645228e+03 1.380341719132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 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 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 -100.693787 -100.693685 -100.693622 -14.029001 -9.966483 -9.966462 -9.966366 -9.957519 -9.957503 -9.957488 -9.172383 -9.172276 -9.172214 -6.998023 -6.997911 -6.997847 -6.984630 -6.984526 -6.984467 -6.984386 -6.984283 -6.984222 -0.876328 -0.780897 -0.780720 -0.769147 -0.697018 -0.696847 -0.636575 -0.582575 -0.582299 -0.545680 -0.475726 -0.475306 -0.435591 -0.424904 -0.424448 -0.415294 -0.380751 -0.380468 -0.370137 -0.362367 -0.362068 -0.338098 -0.337877 -0.336716 -0.266241 -0.261179 -0.261089 -0.259886 -0.259845 -0.258701 -0.198162 -0.045670 -0.031250 -0.030961 0.051614 0.057050 0.073131 0.073425 0.090944 0.101755 0.103025 0.122837 0.123252 0.137043 0.144131 0.144670 0.163325 0.177640 0.178760 0.202432 0.206895 0.208302 0.228773 0.252022 0.257519 0.258910 0.282262 0.282550 0.308996 0.334120 0.334569 0.350797 0.384084 0.386842 0.387268 0.417173 0.417967 0.440924 0.441012 0.482778 0.555262 0.608495 0.609677 0.664594 0.682681 0.697501 0.697771 0.706512 0.716460 0.717204 0.769727 0.794778 0.796629 0.845291 0.862371 0.864450 0.876916 0.934004 0.935510 0.994335 0.995449 0.998826 1.030496 1.031972 1.070770 1.072838 1.086566 1.122001 1.127792 1.174305 1.219040 1.363003 1.367642 1.412362 5.897970 5.898814 5.898929 5.899535 5.901362 5.901464 5.913659 5.919568 5.919770 8.616046 8.671954 8.672812 22.427224 22.478700 22.479234 22.558057 22.605304 22.606460 31.476308 217.483719 217.548555 217.549566 137.017160 137.017162 137.017162 22.049729 15.957711 15.957748 15.957752 15.958310 15.958193 15.959817 21.398419 21.398430 21.398421 20.479996 20.480022 20.480017 20.497413 20.497412 20.497407 20.497742 20.497740 20.497738 1.743521 2.250123 2.251533 2.569857 2.142682 2.140684 2.170318 1.710516 1.710502 1.312313 1.084321 1.084606 1.083521 1.261484 1.263187 1.226959 1.404895 1.401695 1.901794 1.477060 1.475842 1.624277 1.610027 1.213960 2.335619 2.332344 2.331838 2.312905 2.311861 2.303034 1.843206 2.460091 2.540806 2.545024 0.962976 0.980363 1.113599 1.111616 1.858535 1.321615 1.328378 1.315876 1.312671 1.150553 1.139999 1.150648 1.592219 1.381414 1.378771 1.437112 1.202732 1.212007 1.312484 1.219795 1.024890 1.037024 1.622394 1.631599 1.414526 1.833343 1.831891 2.329901 2.839379 2.514111 2.512403 2.311522 2.321215 2.000984 2.010487 1.643709 2.954151 3.073282 3.072700 2.901678 2.975865 3.207256 3.207858 3.215053 3.231854 3.232433 2.843102 2.708424 2.706391 2.930780 3.040208 3.043949 3.052751 2.908306 2.906551 3.343682 3.331647 3.231672 2.649767 2.651217 2.721855 2.722506 2.470553 2.721084 2.725128 2.731975 2.853257 2.769350 2.774139 3.867003 16.528592 16.522626 16.522534 16.526205 16.528188 16.528267 16.553562 16.563196 16.563258 34.740930 34.771947 34.772486 57.408488 57.408209 57.408118 57.375720 57.384054 57.384092 80.071552 561.662189 561.733459 561.734575 1.664715964435D+03 PT1257.600S 2017-04-14T02:56:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl N C C C C C C H H H H H H H H H H H H -0.010497 -0.010794 -0.010590 -0.061922 -0.289586 -0.289078 -0.290109 -0.690557 -0.694098 -0.691791 0.239818 0.210803 0.241096 0.210543 0.241345 0.211326 0.279217 0.282319 0.279335 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10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|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 0.74383 1.22404 0.97395 1.01244 1.08079 0.92894 1.78236 1.80287 1.80215 0.22936 0.22779 0.22786 0.65902 0.91958 0.91006 0.58123 0.98045 0.97873 0.74383 1.22404 0.97395 1.01242 1.08086 0.92895 1.79699 1.78821 1.80219 0.22824 0.22891 0.22786 0.84482 0.73332 0.91059 0.86927 0.69162 0.97914 0.74383 1.22404 0.97395 1.01243 1.08081 0.92897 1.79842 1.78677 1.80218 0.22814 0.22902 0.22786 0.86311 0.71505 0.91044 0.89096 0.67021 0.97931 1.15913 0.83133 0.80590 0.68165 0.90740 0.90745 1.25989 0.04076 0.04072 0.47792 1.17435 0.81427 0.73667 0.60992 0.77367 0.96451 0.89187 0.04495 0.21554 0.11229 1.17435 0.81427 0.73671 0.60966 0.90463 0.83205 0.89335 0.13830 0.11929 0.11512 1.17435 0.81427 0.73664 0.60995 0.92696 0.81095 0.89228 0.20370 0.05615 0.11337 1.17454 0.81403 0.74199 0.75830 0.67408 0.96832 0.92330 0.08800 0.26849 0.15250 1.17454 0.81403 0.74173 0.75891 0.87786 0.76431 0.92440 0.20199 0.15103 0.15539 1.17454 0.81403 0.74190 0.75889 0.90975 0.73231 0.92377 0.23980 0.11516 0.15393 0.51270 0.25009 0.51181 0.24897 0.51279 0.24961 0.51174 0.24932 0.51270 0.24959 0.51183 0.24897 0.51082 0.22599 0.51182 0.22334 0.51062 0.22605 0.51200 0.22300 0.51077 0.22563 0.51194 0.22337 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 N C C C C C C H H H H H H H H H H H H -0.065439 -0.065196 -0.065517 -0.112159 -0.338048 -0.337731 -0.338617 -0.563550 -0.564189 -0.564086 0.237208 0.239219 0.237605 0.238949 0.237714 0.239196 0.263191 0.264834 0.263324 0.264995 0.263599 0.264699 0.00000 4.36983478e-03 -3.90037099e-03 -1.86280039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0111 -0.0099 -0.4735 0.4737 -99.7071 -99.4534 -80.0524 -0.0206 0.0068 -0.0181 -6.6361 -6.3825 13.0185 -0.0206 0.0068 -0.0181 -38.8765 -19.4442 -37.7231 39.3915 19.0596 -22.4441 0.1965 -0.1123 -22.3703 0.0504 -2651.8483 -2612.3480 -284.0123 -4.5631 -20.2613 -3.3415 -11.3100 0.2427 -1.8527 -877.4567 -454.5896 -448.8691 8.9066 20.2265 -1.0174 0 -1670.1030405 5.327E-9 2.172E-5 -4.9337711,-4.7451973,9.6789684,-0.0153088,0.0050782,-0.0134824 C01 [X(C6H12Cl3N1)] 0.0043698 -0.0039004 -0.18628 @ -0.000011656 0.000001182 -0.000014929 0.000004727 0.000002865 0.000000558 0.000008186 -0.000004060 0.000005684 -0.000017173 -0.000016935 0.000070499 -0.000084490 0.000008005 -0.000012781 0.000059053 0.000066325 -0.000045667 0.000028056 -0.000057095 -0.000021742 0.000012753 0.000011275 0.000004473 0.000006092 -0.000007542 0.000023846 0.000000577 -0.000005524 0.000006657 -0.000002695 -0.000006326 -0.000009856 0.000007877 -0.000010323 -0.000005511 -0.000010227 -0.000004022 -0.000012023 -0.000017282 -0.000002986 0.000012928 -0.000000499 0.000009936 0.000010746 -0.000005851 0.000013400 -0.000007385 0.000002784 -0.000002424 -0.000001881 0.000003230 0.000000154 -0.000010627 0.000000714 0.000002970 0.000001501 0.000010784 0.000008998 0.000001730 0.000000764 -0.000013273 0.000004668 0.000004278 0.000005401 -0.000000887 192.42989999999992 AuxInfo=1/0/N:8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)/rA:22ClClClNCCCCCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005561 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.42989999999992 0 1 AuxInfo=1/0/N:8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)/rA:22ClClClNCCCCCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8140.inp" -scrdir="/scratch/" chk=000005561-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 000005561 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 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 1 1 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| 0.000183 0.000066 0.117470 0.036332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.953709e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.8258973120 148 324 148 53 53 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 0 192.42989999999992 AuxInfo=1/0/N:8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)/rA:22ClClClNCCCCCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.059155 0.000000 7.032348 7.014782 0.000000 4.157194 4.156032 4.156981 0.000000 2.813600 5.167986 4.966921 1.470750 0.000000 4.969932 2.813267 5.158160 1.470723 2.532270 0.000000 5.158111 4.955457 2.814591 1.470674 2.530846 2.530469 0.000000 1.895800 5.408856 5.617138 2.482321 1.539609 3.302819 3.583429 0.000000 5.653469 1.895226 5.360167 2.480887 3.599084 1.539354 3.279889 3.841487 0.000000 5.379801 5.616099 1.895743 2.480845 3.293356 3.586788 1.539621 3.803767 3.799616 0.000000 2.970752 6.145076 4.600900 2.111542 1.105750 3.413069 2.555237 2.167056 4.500277 3.183775 0.000000 2.941380 5.239027 5.896017 2.141818 1.109677 2.695522 3.286639 2.171827 3.974821 4.298285 1.780982 0.000000 4.592515 2.969416 6.140117 2.110894 2.555968 1.105465 3.417127 3.180005 2.166939 4.488287 3.570814 2.319919 0.000000 5.884940 2.943428 5.246017 2.142848 3.276714 1.110111 2.704400 4.300270 2.172096 3.977603 3.979618 3.291536 1.781343 0.000000 6.140195 4.578282 2.968442 2.111937 3.414232 2.555046 1.105680 4.491215 3.156342 2.167765 3.568428 3.993159 3.575876 2.331257 0.000000 5.229877 5.881110 2.947365 2.141893 2.696430 3.283191 1.109826 3.959537 4.284718 2.171866 2.314489 3.311481 3.998066 3.307203 1.781129 0.000000 2.441182 5.773149 5.075780 2.795730 2.204993 3.791469 3.555462 1.100256 4.051583 3.314649 2.518455 3.104006 3.930714 4.785471 4.510878 4.006162 0.000000 2.431865 4.740098 6.273526 2.800238 2.209163 3.122862 4.105330 1.100753 3.404214 4.389628 3.103608 2.545351 2.801461 4.200224 4.839411 4.659093 1.810224 0.000000 5.130252 2.442180 5.706053 2.790326 3.578859 2.203805 3.759495 3.362833 1.100230 3.991674 4.527680 4.035801 2.518891 3.103836 3.900459 4.761398 3.487519 2.753553 0.000000 6.317460 2.430908 4.679349 2.800094 4.120934 2.208476 3.092362 4.435169 1.100724 3.359909 4.846617 4.669749 3.103011 2.543446 2.765651 4.171640 4.415891 4.174637 1.810454 0.000000 5.734699 5.078068 2.442045 2.789322 3.774273 3.558283 2.204679 4.005832 3.309597 1.100255 3.930154 4.770614 4.501035 4.032825 2.522517 3.104228 3.438645 4.355646 3.410886 2.705637 0.000000 4.704632 6.285441 2.431461 2.801428 3.112371 4.111949 2.208681 3.360629 4.401308 1.100794 2.807651 4.194831 4.837145 4.673333 3.103613 2.541384 2.695706 4.123837 4.363240 4.141766 1.810029 0.000000 C6H12Cl3N 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 0 192.42989999999992 AuxInfo=1/0/N:8,9,10,5,6,7,1,2,3,4/E:(1,2,3)(4,5,6)(7,8,9)/rA:22ClClClNCCCCCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s3s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4709766 0.4642403 0.2482742 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= 4656 NPrTT= 21564 LenC2= 4168 LenP2D= 13362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 140 140 140 140 140 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1669.97003692248 -1669.96734313821 0.002693784266 -1670.06055988900 -0.093216750789 -1670.08495891854 -0.024399029542 -1670.10221108424 -0.017252165692 -1670.10282967864 -0.000618594408 -1670.10291017213 -0.000080493483 -1670.10291128453 -0.000001112408 -1670.10302508789 -0.000113803357 -1670.10302535306 -0.000000265170 -1670.10302525154 0.000000101521 -1670.10302541115 -0.000000159613 -1670.10302541208 -0.000000000925 -1670.10302541216 -0.000000000077 -1670.10302541215 0.000000000010 -1670.10302541 15 1.664716113805e+03 -5.476986702335e+03 1.380341665805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532373. IVT= 86622 IEndB= 86622 NGot= 4160749568 MDV= 4099871096 LenX= 4099871096 LenY= 4099848751 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= 11026 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452339. 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= 11026 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= 7.30D-15 1.45D-09 XBig12= 1.36D+02 5.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.30D-15 1.45D-09 XBig12= 1.26D+01 6.30D-01. 66 vectors produced by pass 2 Test12= 7.30D-15 1.45D-09 XBig12= 6.83D-02 2.99D-02. 66 vectors produced by pass 3 Test12= 7.30D-15 1.45D-09 XBig12= 3.99D-05 7.40D-04. 34 vectors produced by pass 4 Test12= 7.30D-15 1.45D-09 XBig12= 2.10D-09 6.39D-06. 3 vectors produced by pass 5 Test12= 7.30D-15 1.45D-09 XBig12= 1.10D-13 4.06D-08. 1 vectors produced by pass 6 Test12= 7.30D-15 1.45D-09 XBig12= 7.87D-17 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.195 0.121 120.683 -0.020 -0.052 71.451 186.261 0.266 185.769 -0.039 -0.031 109.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496.400S 2017-04-14T02:57:34.000+02:00 -100.69380 -100.69369 -100.69362 -14.02897 -9.96650 -9.96646 -9.96636 -9.95751 -9.95750 -9.95748 -9.17240 -9.17228 -9.17221 -6.99804 -6.99792 -6.99784 -6.98464 -6.98453 -6.98446 -6.98440 -6.98429 -6.98422 -0.87632 -0.78090 -0.78072 -0.76915 -0.69702 -0.69684 -0.63658 -0.58258 -0.58230 -0.54568 -0.47572 -0.47530 -0.43559 -0.42490 -0.42445 -0.41529 -0.38075 -0.38047 -0.37014 -0.36237 -0.36207 -0.33810 -0.33788 -0.33671 -0.26625 -0.26119 -0.26109 -0.25989 -0.25985 -0.25870 -0.19815 -0.04567 -0.03125 -0.03096 0.05163 0.05705 0.07312 0.07344 0.09095 0.10177 0.10303 0.12284 0.12325 0.13705 0.14413 0.14467 0.16333 0.17764 0.17876 0.20243 0.20689 0.20832 0.22878 0.25203 0.25752 0.25891 0.28227 0.28255 0.30899 0.33414 0.33456 0.35080 0.38409 0.38684 0.38727 0.41717 0.41798 0.44093 0.44102 0.48278 0.55527 0.60850 0.60968 0.66460 0.68270 0.69751 0.69776 0.70651 0.71646 0.71721 0.76976 0.79480 0.79665 0.84530 0.86238 0.86445 0.87692 0.93400 0.93553 0.99434 0.99547 0.99883 1.03050 1.03199 1.07077 1.07284 1.08657 1.12200 1.12779 1.17432 1.21904 1.36301 1.36765 1.41236 5.89796 5.89879 5.89895 5.89952 5.90134 5.90147 5.91365 5.91955 5.91977 8.61604 8.67196 8.67281 22.42723 22.47870 22.47924 22.55806 22.60530 22.60647 31.47634 217.48371 217.54855 217.54956 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 N C C C C C C H H H H H H H H H H H H -0.065485 -0.065176 -0.065484 -0.112020 -0.337882 -0.337991 -0.338503 -0.563565 -0.564072 -0.564221 0.237213 0.239133 0.237596 0.239002 0.237662 0.239161 0.263191 0.264817 0.263308 0.264975 0.263612 0.264729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N C C C C C C -0.065485 -0.065176 -0.065484 -0.112020 0.138464 0.138607 0.138320 -0.035557 -0.035789 -0.035880 0.00000 -3.13676691e-03 -4.97713716e-03 1.86204854e-01 1.21194637e+02 1.20755411e-01 1.20683240e+02 -1.98166428e-02 -5.20765561e-02 7.14512153e+01 -10.5502 -6.6639 -0.0036 -0.0030 -0.0022 2.3220 22.2268 28.7718 30.6183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5120 28.6227 30.4593 76.3112 80.5815 85.4837 113.4821 195.1733 196.6115 205.1347 284.0632 285.7926 353.8031 463.5527 466.0679 662.2587 664.0370 667.0528 765.9022 774.1809 775.7992 831.8746 997.7019 999.5175 1000.8544 1048.7172 1050.0039 1055.6790 1106.4313 1107.7275 1139.5214 1234.8544 1237.8016 1248.7004 1256.2096 1258.4859 1282.9744 1323.0626 1325.4531 1361.7714 1363.6402 1371.7718 1446.6465 1448.1206 1452.1315 1466.7122 1467.4601 1469.0635 2960.5359 2963.2845 2966.4229 3043.5616 3049.5472 3050.3312 3053.1702 3054.0070 3054.9221 3138.6477 3141.3487 3142.2346 4.4250 7.7828 8.8764 2.4643 2.4126 2.3592 3.5635 4.4594 4.4381 12.2225 4.0055 4.0383 5.3141 2.9918 2.9463 7.0344 5.7946 5.9196 1.1142 1.1415 1.1430 4.4382 1.5704 1.5667 1.4600 3.0215 3.0420 4.3303 1.6189 1.6076 1.1592 1.3239 1.2937 1.1813 1.4617 1.4092 1.1119 1.3962 1.4080 1.3557 1.3521 1.2763 1.0870 1.0855 1.0878 1.0844 1.0853 1.0940 1.0643 1.0638 1.0650 1.0975 1.0783 1.0816 1.0758 1.0700 1.0603 1.1124 1.1125 1.1124 0.0012 0.0038 0.0049 0.0085 0.0092 0.0102 0.0270 0.1001 0.1011 0.3030 0.1904 0.1943 0.3919 0.3788 0.3771 1.8177 1.5054 1.5519 0.3851 0.4031 0.4053 1.8096 0.9210 0.9222 0.8617 1.9579 1.9760 2.8434 1.1677 1.1622 0.8869 1.1894 1.1678 1.0853 1.3590 1.3149 1.0783 1.4400 1.4574 1.4812 1.4814 1.4150 1.3403 1.3411 1.3514 1.3744 1.3769 1.3911 5.4963 5.5037 5.5218 5.9901 5.9085 5.9296 5.9086 5.8800 5.8303 6.4567 6.4680 6.4713 0.8173 0.5662 0.6895 2.2826 2.5036 2.0686 0.0085 6.4252 6.1877 5.8475 1.2738 1.1554 27.5672 4.6624 4.6321 22.9322 131.7605 114.8137 0.9754 7.6849 7.9492 7.6386 6.1829 6.0547 3.7190 1.3065 1.3622 1.2968 58.8700 60.2511 0.0393 18.5866 22.5334 6.6301 13.9076 16.1181 0.0985 20.0028 20.8836 7.2488 7.1768 0.4008 3.7448 3.6092 5.3618 8.2532 7.9126 22.6539 24.7224 21.7281 67.8463 1.1624 12.0489 11.1665 25.2587 25.2134 33.8179 7.2467 26.7244 27.0515 17 17 17 7 6 6 6 6 6 6 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