Gaussian 09 GINC-KIMIK2079 CBGUSER 000198965 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.03309999999993 0 1 AuxInfo=1/0/N:11,14,15,12,13,16,10,17,1,2,3,4,9,7,8,6,5/E:(2,3)(4,5)(10,11,12)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,14.1,15.1/rA:24ClClClClSSO1O1NC3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s5;s5;s5s6;s9;s5;s10;s10;s12;s13;s1s14s15;s2s3s4s6;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16710.inp" -scrdir="/scratch/" chk=000198965.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 32 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 5 6 6 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 7 8 9 11 9 17 10 12 13 18 19 20 14 21 15 22 16 23 16 24 1.7233 1.7623 1.751 1.7612 1.4332 1.44 1.762 1.7352 1.685 1.8356 1.4386 1.4087 1.4061 1.1022 1.1027 1.1036 1.3944 1.0971 1.3963 1.0909 1.3983 1.0914 1.397 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 7 8 8 9 9 5 5 6 9 9 12 5 5 5 18 18 19 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 2 2 3 3 4 5 5 5 5 5 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 8 9 11 9 11 11 17 6 10 10 12 13 13 18 19 20 19 20 20 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 3 4 6 4 6 6 120.8604 105.3174 110.9447 105.8794 109.7922 102.131 109.209 121.0689 120.0597 117.8413 119.3926 119.9204 120.6758 113.843 112.9103 113.5708 105.1098 105.6578 104.9003 119.6395 120.322 120.0315 119.6197 120.7668 119.6133 119.0389 120.3704 120.59 119.0611 120.3731 120.5656 119.018 119.0192 121.9626 108.8272 107.1342 114.5789 107.9026 106.0988 112.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 17 17 9 9 9 5 5 6 6 9 9 13 13 9 9 12 12 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 17 17 17 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 10 6 10 6 10 18 19 20 18 19 20 18 19 20 5 10 2 3 4 12 13 12 13 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 14 9.127 177.2688 -119.9863 48.1556 125.1015 -66.7567 178.0952 -62.1573 57.1146 -45.7295 74.0181 -166.7101 66.2816 -173.9709 -54.699 -103.2832 88.3201 27.226 147.3162 -95.1383 -57.8422 120.9546 110.6762 -70.5269 178.8644 -0.1729 0.0769 -178.9604 -179.2338 0.9511 -0.4526 179.7322 0.3213 -179.9641 179.3613 -0.9241 0.4192 -179.4454 -179.7635 0.3719 179.7915 -0.3561 0.0775 179.93 179.8346 -0.0178 -0.301 179.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46125 LenC2= 8153 LenP2D= 24069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.50D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00479 0.00676 0.00983 0.01614 0.01860 0.02042 0.02077 0.02107 0.02128 0.02135 0.02137 0.02142 0.02170 0.05054 0.05666 0.06990 0.06998 0.08735 0.09380 0.10875 0.13576 0.14923 0.15561 0.15860 0.15989 0.16006 0.16026 0.16135 0.16225 0.16344 0.16922 0.18728 0.21538 0.22065 0.22411 0.22945 0.23579 0.24006 0.24995 0.25066 0.25827 0.26333 0.26605 0.28145 0.29291 0.30180 0.31884 0.32987 0.33334 0.33446 0.33571 0.34192 0.34651 0.34699 0.34754 0.39276 0.40750 0.41966 0.43010 0.44945 0.45529 0.46410 0.51093 0.62773 1.01433 RFO step: Lambda=-7.43535291D-08. 1 2 3 0.00177316 0.00000115 0.00000000 0.00000075 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.43138 3.52013 3.51543 3.50918 3.07795 3.08604 4.11487 3.60297 3.39736 3.57620 2.70817 2.68925 2.68891 2.07461 2.07702 2.07388 2.65931 2.07051 2.66029 2.06824 2.66593 2.06638 2.66501 2.06629 2.11580 1.88269 1.89779 1.89766 1.88750 1.74678 1.69682 1.86758 1.86906 2.04031 2.18338 2.01427 2.08503 1.85152 1.84705 1.84647 1.96233 1.96980 1.97364 2.10066 2.09781 2.08470 2.10354 2.07670 2.10241 2.07564 2.10653 2.10091 2.07268 2.10738 2.10307 2.07746 2.07713 2.12859 1.90676 1.89194 1.97175 1.91987 1.81593 1.95618 0.23221 2.43285 -2.09245 0.10819 2.21464 -1.86791 3.08170 -1.11337 0.98528 -0.87301 1.21511 -2.96943 1.11090 -3.08417 -0.98552 -1.88625 2.30284 1.13468 -3.08256 -1.00887 -1.52037 1.58647 0.57294 -2.60341 3.13024 -0.00836 0.02471 -3.11390 -3.12620 0.05020 -0.01727 -3.12406 -0.01832 3.13913 3.12031 -0.00542 0.00367 -3.12640 3.10994 -0.02013 -3.13836 0.00452 -0.01257 3.13030 -3.13750 0.00281 -0.00741 3.13291 -0.00005 -0.00002 0.00002 0.00008 0.00001 -0.00004 -0.00005 0.00001 0.00006 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00022 0.00014 0.00005 0.00023 0.00006 -0.00004 -0.00071 -0.00020 0.00024 -0.00034 -0.00024 0.00008 0.00003 0.00001 0.00002 0.00001 -0.00009 0.00000 -0.00004 0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00005 0.00014 0.00001 0.00009 -0.00003 -0.00018 0.00007 0.00018 0.00039 0.00007 0.00001 0.00012 -0.00013 0.00002 0.00005 0.00007 -0.00006 0.00001 -0.00007 0.00007 -0.00006 0.00000 0.00005 0.00008 -0.00012 0.00005 -0.00005 -0.00001 0.00007 -0.00006 -0.00002 0.00006 0.00005 -0.00011 -0.00006 -0.00011 0.00014 0.00001 -0.00001 0.00003 -0.00032 0.00010 -0.00042 0.00000 -0.00034 0.00008 0.00089 0.00086 0.00084 0.00081 0.00078 0.00076 0.00082 0.00079 0.00076 0.00081 0.00013 0.00065 0.00064 0.00067 -0.00088 -0.00079 -0.00031 -0.00022 0.00013 0.00010 0.00003 0.00000 -0.00006 -0.00008 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00007 -0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00006 -0.00003 0.00002 -0.00006 -0.00004 0.00004 0.00012 0.00004 -0.00001 0.00036 0.00007 0.00025 -0.00026 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00011 0.00004 -0.00003 0.00002 -0.00020 -0.00010 -0.00017 -0.00023 -0.00025 0.00011 -0.00010 -0.00002 -0.00009 0.00001 -0.00002 0.00002 0.00002 0.00005 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00007 0.00006 -0.00008 0.00007 0.00004 0.00000 -0.00054 -0.00008 -0.00063 0.00000 -0.00054 0.00074 0.00073 0.00078 0.00081 0.00080 0.00085 0.00069 0.00068 0.00073 -0.00016 0.00042 -0.00004 0.00001 -0.00002 -0.00089 -0.00100 -0.00145 -0.00155 -0.00005 -0.00002 0.00007 0.00009 0.00006 0.00015 -0.00004 0.00006 -0.00006 -0.00005 -0.00008 -0.00008 0.00000 0.00001 -0.00009 -0.00008 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00027 0.00009 0.00009 0.00035 0.00010 -0.00005 -0.00035 -0.00013 0.00049 -0.00059 -0.00022 0.00006 0.00003 0.00000 0.00001 0.00001 -0.00009 0.00001 -0.00004 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00003 0.00025 0.00005 0.00006 -0.00002 -0.00039 -0.00003 0.00001 0.00016 -0.00019 0.00012 0.00003 -0.00014 -0.00007 0.00006 0.00004 -0.00003 0.00003 -0.00002 0.00009 -0.00005 -0.00003 0.00005 0.00008 -0.00013 0.00005 -0.00003 -0.00003 0.00008 -0.00007 -0.00001 0.00005 0.00008 -0.00013 -0.00008 -0.00018 0.00020 -0.00007 0.00007 0.00007 -0.00031 -0.00044 -0.00051 -0.00063 -0.00034 -0.00046 0.00163 0.00159 0.00162 0.00162 0.00157 0.00160 0.00151 0.00146 0.00149 0.00065 0.00055 0.00060 0.00065 0.00064 -0.00177 -0.00179 -0.00176 -0.00177 0.00008 0.00008 0.00009 0.00009 0.00000 0.00007 -0.00001 0.00007 -0.00010 -0.00007 -0.00009 -0.00006 -0.00007 -0.00002 -0.00014 -0.00009 0.00005 0.00002 0.00002 -0.00001 0.00003 0.00006 -0.00002 0.00001 3.43110 3.52023 3.51552 3.50954 3.07806 3.08599 4.11452 3.60284 3.39785 3.57560 2.70795 2.68931 2.68893 2.07461 2.07703 2.07389 2.65922 2.07052 2.66025 2.06826 2.66597 2.06639 2.66502 2.06630 2.11577 1.88294 1.89784 1.89772 1.88749 1.74640 1.69680 1.86759 1.86922 2.04013 2.18349 2.01429 2.08489 1.85145 1.84712 1.84651 1.96230 1.96983 1.97362 2.10075 2.09776 2.08467 2.10359 2.07678 2.10228 2.07569 2.10650 2.10088 2.07277 2.10731 2.10305 2.07751 2.07722 2.12846 1.90668 1.89175 1.97195 1.91981 1.81599 1.95625 0.23190 2.43241 -2.09295 0.10756 2.21430 -1.86837 3.08333 -1.11178 0.98689 -0.87139 1.21668 -2.96783 1.11241 -3.08271 -0.98403 -1.88560 2.30339 1.13528 -3.08191 -1.00823 -1.52214 1.58468 0.57118 -2.60518 3.13033 -0.00829 0.02480 -3.11381 -3.12621 0.05027 -0.01728 -3.12399 -0.01842 3.13907 3.12022 -0.00548 0.00360 -3.12641 3.10980 -0.02022 -3.13831 0.00453 -0.01256 3.13028 -3.13747 0.00288 -0.00742 3.13292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.006340 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.173391e-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 R22 R23 R24 1 2 3 4 5 5 5 5 6 6 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 7 8 9 11 9 17 10 12 13 18 19 20 14 21 15 22 16 23 16 24 1.8158 1.8628 1.8603 1.857 1.6288 1.6331 2.1775 1.9066 1.7978 1.8924 1.4331 1.4231 1.4229 1.0978 1.0991 1.0975 1.4072 1.0957 1.4078 1.0945 1.4107 1.0935 1.4103 1.0934 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 7 8 8 9 9 5 5 6 9 9 12 5 5 5 18 18 19 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 2 2 2 3 3 4 5 5 5 5 5 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 8 9 11 9 11 11 17 6 10 10 12 13 13 18 19 20 19 20 20 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 3 4 6 4 6 6 121.2265 107.8699 108.7351 108.7281 108.1461 100.0833 97.2208 107.0045 107.0891 116.9014 125.0983 115.4091 119.4633 106.0841 105.8283 105.7949 112.4333 112.8612 113.0815 120.3592 120.1959 119.4447 120.5242 118.9864 120.4591 118.9252 120.6953 120.3733 118.7559 120.744 120.4968 119.0297 119.011 121.9592 109.2492 108.4001 112.973 110.0007 104.0449 112.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 7 7 8 8 11 11 7 7 7 8 8 8 9 9 9 17 17 9 9 9 5 5 6 6 9 9 13 13 9 9 12 12 10 10 21 21 10 10 22 22 12 12 23 23 13 13 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 17 17 17 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 10 6 10 6 10 18 19 20 18 19 20 18 19 20 5 10 2 3 4 12 13 12 13 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 13.3048 139.3918 -119.8884 6.1987 126.8894 -107.0236 176.5685 -63.7913 56.4523 -50.0197 69.6205 -170.1359 63.65 -176.7098 -56.4662 -108.0742 131.943 65.0124 -176.6178 -57.8042 -87.1106 90.8979 32.8272 -149.1643 179.3497 -0.4792 1.4158 -178.4131 -179.1183 2.8761 -0.9897 -178.9953 -1.0497 179.8592 178.7805 -0.3107 0.2101 -179.1293 178.1862 -1.1532 -179.8146 0.2587 -0.7204 179.3529 -179.7655 0.1612 -0.4244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.03309999999993 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97432 1.01004 1.08794 0.92396 1.78314 1.80269 1.80314 0.22822 0.22734 0.22706 0.68177 0.92260 0.93109 0.51595 0.95686 0.95090 0.74386 1.22398 0.97459 1.01112 1.09137 0.89035 1.80318 1.79691 1.78791 0.22696 0.22733 0.22841 0.93248 0.85374 0.73639 0.92914 0.76887 0.59062 0.74387 1.22396 0.97486 1.01074 1.09503 0.89591 1.78641 1.79900 1.80245 0.22839 0.22718 0.22681 0.71891 0.88104 0.92561 0.52015 0.81574 0.89744 0.74386 1.22398 0.97463 1.01120 1.09106 0.89343 1.79295 1.79255 1.80260 0.22772 0.22798 0.22691 0.80296 0.79561 0.92650 0.67256 0.68289 0.90363 0.74091 1.22758 0.97451 1.00730 1.16585 0.32220 1.80056 1.79860 1.80048 0.20766 0.20896 0.20806 0.75436 0.72805 0.75734 0.24733 0.39869 0.37090 0.74116 1.22717 0.97971 1.00615 1.11120 0.78269 1.80878 1.79097 1.79324 0.20875 0.21240 0.21209 0.84068 0.60266 0.62979 0.70304 0.26940 0.39158 1.13255 0.85901 0.96253 1.01800 0.96541 1.19446 1.25210 0.25941 0.43469 0.45869 1.13253 0.85905 0.95845 1.01803 1.16097 1.12903 1.12576 0.40624 0.38519 0.36580 1.15930 0.83090 0.79013 0.97093 0.94037 0.87704 1.23950 0.32456 0.33109 0.58495 1.17437 0.81404 0.75932 0.29008 0.78956 0.87730 0.90859 -0.19449 0.14586 -0.13366 1.17405 0.81427 0.72891 0.77869 0.98107 0.96731 0.85553 0.21134 0.21785 0.09525 1.17439 0.81400 0.75813 0.54202 0.92555 0.81665 0.87776 0.02478 0.19567 0.17196 1.17438 0.81400 0.75876 0.51570 0.93110 0.82031 0.87379 0.06702 0.20138 0.15653 1.17435 0.81407 0.75337 0.51601 0.93279 0.82147 0.87793 0.03700 0.17319 0.09977 1.17435 0.81407 0.75297 0.51145 0.92270 0.82525 0.88494 0.00980 0.18177 0.12661 1.17439 0.81398 0.75666 0.61262 0.79810 0.87306 0.92488 -0.06342 0.17992 0.09205 1.17454 0.81369 0.70434 1.01970 0.82516 0.85418 0.87146 0.23199 0.22763 0.26347 0.49525 0.21621 0.49654 0.19629 0.49404 0.21911 0.50542 0.20201 0.51287 0.22911 0.51208 0.22521 0.51268 0.22576 -1.6392 0.4915 -3.3375 3.7507 -155.0719 -140.5921 -137.0465 -1.7324 -5.8041 -7.9393 -10.8351 3.6447 7.1904 -1.7324 -5.8041 -7.9393 -99.0533 97.3827 64.3929 -27.9603 17.0053 14.5783 -41.0355 35.4425 -6.0788 -27.8790 -5723.9345 -2825.2158 -991.0429 367.7806 208.2726 477.8285 -448.8963 227.7490 -361.5148 -1351.3424 -1050.2263 -643.8226 -115.6359 46.6094 149.2733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.03309999999993 AuxInfo=1/0/N:14,15,12,13,16,10,17,1,2,3,4,9,6;11,7,8,5/E:(1,2)(3,4)(9,10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;2.1,3.1,4.3/rA:24ClClClClS3SO1O1N2C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s5;s5;s6;s9;s5;s10;s10;s12;s13;s1s14s15;s2s3s4s6;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.351924 0.000000 9.654122 3.035697 0.000000 7.837065 3.016961 3.045019 0.000000 6.992707 3.935830 5.681937 5.130909 0.000000 7.133692 3.130976 2.958162 3.109957 3.203637 0.000000 8.359122 3.649310 5.199732 5.530422 1.628784 3.229743 0.000000 6.163159 5.544781 7.058396 6.347949 1.633061 4.291267 2.842135 0.000000 6.053758 3.410971 4.412299 3.286975 2.177495 1.797808 3.093713 3.113175 0.000000 4.624725 4.802665 5.471452 4.031270 2.937561 2.759952 4.135704 3.131917 1.433099 0.000000 7.751416 3.844065 6.370572 5.283354 1.906611 4.424663 2.878021 2.870795 3.135345 3.937632 0.000000 4.096928 5.844810 5.964401 4.982051 3.715178 3.190881 4.690044 3.511265 2.534604 1.423089 5.084715 0.000000 4.095629 5.421252 6.438946 4.385863 3.642668 3.990469 5.088755 3.648264 2.414200 1.422907 4.037197 2.458013 0.000000 2.788102 7.158640 7.229530 6.001648 4.856796 4.563380 5.965152 4.295224 3.801101 2.455578 6.080054 1.407245 2.834486 0.000000 2.787440 6.818131 7.631588 5.521031 4.798840 5.159092 6.282596 4.403511 3.723363 2.457894 5.229703 2.838085 1.407764 2.466826 0.000000 1.815806 7.555286 7.955877 6.214193 5.287972 5.367511 6.635573 4.667668 4.238456 2.808934 6.119760 2.427133 2.425042 1.410749 1.410263 0.000000 8.334435 1.862775 1.860286 1.856979 4.174758 1.892441 4.095981 5.577799 2.769246 3.945870 4.683035 4.754000 4.769629 6.038658 6.054992 6.574426 0.000000 7.041930 4.488926 6.896846 5.347545 2.449534 4.808858 3.770235 2.968552 3.227974 3.685198 1.097837 4.899499 3.413033 5.701816 4.481542 5.506548 5.100624 0.000000 8.481301 4.553638 7.167534 6.318240 2.446706 5.281373 3.083372 3.123255 4.115421 4.876306 1.099110 5.905823 4.988496 6.862725 6.084545 6.919837 5.583131 1.825984 0.000000 8.327533 2.913708 5.669823 4.622725 2.445128 4.182788 3.023029 3.757378 3.146474 4.214130 1.097451 5.452402 4.374983 6.554591 5.685379 6.631077 4.015474 1.829151 1.832544 0.000000 4.955210 5.812282 5.592074 5.203906 3.807499 2.863126 4.416813 3.716940 2.807254 2.189547 5.434577 1.095665 3.453646 2.167196 3.933637 3.420253 4.645347 5.456894 6.186650 5.746139 0.000000 4.964699 5.003660 6.419871 4.096875 3.687408 4.259422 5.139526 3.965642 2.590831 2.175289 3.558634 3.444359 1.094465 3.928571 2.177553 3.424208 4.636119 2.823144 4.549960 3.771464 4.351931 0.000000 2.916878 8.008541 7.807985 6.850886 5.649619 5.210317 6.611979 4.973126 4.705783 3.450906 7.019145 2.178774 3.927853 1.093479 3.453083 2.178511 6.798588 6.697394 7.744932 7.517478 2.504090 5.022008 0.000000 2.918167 7.462530 8.447955 6.086138 5.567299 6.108466 7.115945 5.147573 4.593518 3.452831 5.690161 3.931438 2.179720 3.453981 1.093433 2.179350 6.817549 4.796775 6.505584 6.147169 5.026985 2.521613 4.350263 0.000000 0.3880889 0.1514815 0.1270672 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= 217 217 217 218 218 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46125 LenC2= 7970 LenP2D= 23192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 213 213 213 213 213 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3148.57814152372 -3146.31522220887 2.262919314853 -3148.30471610076 -1.989493891898 -3149.06537747185 -0.760661371088 -3149.02624700460 0.039130467248 -3149.13759561746 -0.111348612854 -3149.15133586228 -0.013740244822 -3149.15312920647 -0.001793344194 -3149.15326114420 -0.000131937729 -3149.15327584378 -0.000014699575 -3149.15327817453 -0.000002330750 -3149.15365683292 -0.000378658392 -3149.15365708123 -0.000000248309 -3149.15365672545 0.000000355780 -3149.15365732027 -0.000000594819 -3149.15365735474 -0.000000034473 -3149.15365735563 -0.000000000889 -3149.15365735574 -0.000000000107 -3149.15365735580 -0.000000000062 -3149.15365735571 0.000000000093 -3149.15365736 20 3.142116638540e+03 -1.179707536752e+04 3.337803231315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777312. IVT= 182854 IEndB= 182854 NGot= 402653184 MDV= 37200425 LenX= 37200425 LenY= 37146160 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.44902420e-01 1.93373601e-01 -1.31307441e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 16 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.045703867 -0.001308568 -0.003017614 0.003967119 0.035168848 -0.037657525 0.048134981 -0.024995601 0.014138180 -0.040821622 -0.039474853 -0.006088207 -0.069481926 -0.050448748 -0.097295535 0.017935440 -0.007569172 0.043142421 0.195689282 -0.041202902 0.021160744 -0.091753482 0.115267046 0.126398856 -0.035799822 -0.027247168 -0.010915294 0.004532687 0.010775582 0.000113679 -0.015739756 0.027505720 -0.079746928 0.006379427 0.005717140 0.009079453 0.004150568 -0.001326344 -0.004684563 -0.003816049 0.003515218 0.005115208 -0.000372642 -0.005897839 -0.005961151 0.022165998 0.001566532 0.002322631 -0.002224015 0.009939163 -0.001390162 -0.001380832 -0.003455233 0.009559824 0.003840477 0.000869085 0.010177971 0.002710753 -0.005135411 0.009239049 -0.000476313 -0.002688786 -0.002525587 0.001046665 0.000702207 -0.000685421 -0.001502302 0.000484349 0.000857421 -0.001480767 -0.000760265 -0.001337450 0.195689282 0.040707419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3149.26210387985 -3149.26214207612 -0.000038196271 -3149.26213710931 0.000004966816 -3149.26214234418 -0.000005234871 -3149.26214247514 -0.000000130961 -3149.26214250937 -0.000000034227 -3149.26214252647 -0.000000017109 -3149.26214252871 -0.000000002232 -3149.26214252873 -0.000000000020 -3149.26214252878 -0.000000000056 -3149.26214253 10 3.139599586761e+03 -1.156208363097e+04 3.222796436866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777312. IVT= 182854 IEndB= 182854 NGot= 402653184 MDV= 37200425 LenX= 37200425 LenY= 37146160 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97469 1.01028 1.09077 0.92724 1.78205 1.80208 1.80327 0.22880 0.22781 0.22711 0.66130 0.90984 0.93171 0.55782 0.96730 0.95770 0.74388 1.22395 0.97491 1.01140 1.09617 0.90205 1.79482 1.79581 1.79568 0.22807 0.22785 0.22794 0.82101 0.83470 0.83277 0.78180 0.79810 0.78911 0.74389 1.22394 0.97512 1.01098 1.09945 0.90539 1.79583 1.79406 1.79625 0.22793 0.22811 0.22784 0.83464 0.81157 0.84038 0.79543 0.76199 0.80032 0.74388 1.22395 0.97494 1.01140 1.09692 0.90202 1.79408 1.79667 1.79552 0.22807 0.22788 0.22798 0.81207 0.84530 0.83034 0.75697 0.81371 0.78589 0.74112 1.22725 0.97870 1.00513 1.16525 0.56748 1.79545 1.79839 1.79609 0.20869 0.21039 0.20977 0.68683 0.69875 0.68382 0.28009 0.53192 0.44123 0.74119 1.22712 0.98033 1.00591 1.12172 0.81347 1.80049 1.79821 1.79209 0.21027 0.21119 0.21221 0.72955 0.69283 0.61389 0.57611 0.53958 0.42666 1.13291 0.85886 0.98544 1.01939 0.88667 1.17182 1.18332 0.32095 0.47903 0.47084 1.13290 0.85888 0.98388 1.01942 1.00121 1.01596 1.22656 0.38098 0.39705 0.49799 1.16012 0.82999 0.87143 1.01766 0.90243 0.82132 1.05793 0.19546 0.35264 0.41110 1.17440 0.81407 0.76595 0.32961 0.80940 0.82133 0.93653 -0.12724 0.20593 -0.08797 1.17432 0.81424 0.73875 0.80203 0.97342 0.97606 0.73375 0.20859 0.21894 0.10110 1.17441 0.81404 0.75852 0.53067 0.92523 0.75457 0.92559 0.04190 0.22021 0.09336 1.17442 0.81403 0.76006 0.53640 0.91241 0.75144 0.93631 0.03143 0.22843 0.15815 1.17438 0.81409 0.75602 0.52415 0.91105 0.76756 0.93778 -0.01966 0.22001 0.09197 1.17438 0.81410 0.75538 0.51881 0.92439 0.77068 0.92230 0.04260 0.22357 0.03713 1.17452 0.81399 0.75497 0.64725 0.76102 0.81196 0.95363 -0.04237 0.24402 -0.00662 1.17498 0.81361 0.72122 0.97183 0.78006 0.78391 0.79206 0.21226 0.21418 0.20531 0.50228 0.22256 0.50041 0.20508 0.49915 0.21492 0.51124 0.24527 0.51144 0.23331 0.50976 0.22835 0.51026 0.22697 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl S S O O N C C C C C C C C H H H H H H H -0.027611 0.119969 0.126879 0.132390 0.973651 0.507166 -0.509226 -0.514845 -0.620073 0.357991 -0.741209 -0.238496 -0.303096 -0.177357 -0.183349 -0.112371 -0.669419 0.275157 0.294512 0.285930 0.243498 0.255248 0.261891 0.262769 0.00000 -5.45843190e-01 -3.40345943e-01 -1.17821614e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3874 -0.8651 -2.9947 3.4120 -151.7789 -150.7370 -128.3002 1.5469 -4.4555 -12.6865 -8.1736 -7.1317 15.3052 1.5469 -4.4555 -12.6865 -116.0670 44.7971 5.0216 -25.8700 12.4097 -20.8680 -52.3313 33.2599 -27.5247 -22.0663 -6841.9997 -2901.7910 -990.1055 649.7165 384.1340 731.3886 -124.6133 345.1625 -60.4056 -1589.0662 -1204.8093 -626.3386 -79.9895 105.9783 237.9214 0 -3149.2621425 7.831E-9 3.093E-5 -6.0768374,-5.3022129,11.3790503,1.1500742,-3.3125731,-9.4321081 C01 [X(C8H7Cl4N1O2S2)] -0.5458432 -0.3403459 -1.1782161 @ 0.000044155 -0.000003986 -0.000017871 -0.000009279 -0.000019090 0.000006692 0.000006835 -0.000022364 0.000005343 -0.000041508 -0.000039246 -0.000054887 -0.000038491 -0.000011942 0.000032657 0.000045637 -0.000079590 0.000003783 0.000001743 0.000007519 0.000022268 0.000020829 -0.000031899 -0.000006354 -0.000034973 0.000072649 -0.000050623 0.000028635 -0.000011593 0.000000254 0.000008523 0.000000404 -0.000027354 -0.000036605 -0.000005259 -0.000012228 -0.000007112 0.000018176 0.000005797 0.000031425 -0.000006264 -0.000010645 0.000018135 0.000002765 0.000002237 -0.000061617 0.000000922 -0.000013305 0.000025134 0.000128523 0.000096304 -0.000001033 0.000011167 0.000017682 0.000009131 0.000000397 0.000013209 -0.000001971 -0.000006165 0.000014054 -0.000005037 0.000000551 0.000002810 0.000002203 -0.000002639 -0.000009601 -0.000009146 -0.000005827 -0.000007782 0.000004384 0.000002791 -0.000012439 348.03309999999993 AuxInfo=1/0/N:14,15,12,13,16,10,17,1,2,3,4,9,6;11,7,8,5/E:(1,2)(3,4)(9,10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;2.1,3.1,4.3/rA:24ClClClClS3SO1O1N2C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s5;s5;s6;s9;s5;s10;s10;s12;s13;s1s14s15;s2s3s4s6;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000198965 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H7Cl4NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.03309999999993 0 1 AuxInfo=1/0/N:14,15,12,13,16,10,17,1,2,3,4,9,6;11,7,8,5/E:(1,2)(3,4)(9,10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;2.1,3.1,4.3/rA:24ClClClClS3SO1O1N2C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s5;s5;s6;s9;s5;s10;s10;s12;s13;s1s14s15;s2s3s4s6;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17788.inp" -scrdir="/scratch/" chk=000198965-Freq.chk nprocshared=4 mem=3GB #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 000198965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 32 32 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000045 0.114986 0.034663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004296e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2050.4254369359 232 508 232 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.03309999999993 AuxInfo=1/0/N:14,15,12,13,16,10,17,1,2,3,4,9,6;11,7,8,5/E:(1,2)(3,4)(9,10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;2.1,3.1,4.3/rA:24ClClClClS3SO1O1N2C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s5;s5;s6;s9;s5;s10;s10;s12;s13;s1s14s15;s2s3s4s6;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.351925 0.000000 9.654122 3.035697 0.000000 7.837065 3.016962 3.045019 0.000000 6.992707 3.935830 5.681937 5.130909 0.000000 7.133691 3.130976 2.958162 3.109957 3.203637 0.000000 8.359121 3.649310 5.199731 5.530422 1.628784 3.229742 0.000000 6.163158 5.544782 7.058396 6.347949 1.633062 4.291267 2.842135 0.000000 6.053758 3.410972 4.412299 3.286976 2.177495 1.797807 3.093713 3.113175 0.000000 4.624725 4.802665 5.471452 4.031270 2.937561 2.759952 4.135704 3.131917 1.433099 0.000000 7.751415 3.844065 6.370572 5.283354 1.906610 4.424662 2.878021 2.870795 3.135345 3.937632 0.000000 4.096928 5.844811 5.964401 4.982051 3.715178 3.190880 4.690043 3.511265 2.534604 1.423089 5.084714 0.000000 4.095629 5.421252 6.438946 4.385864 3.642667 3.990469 5.088755 3.648264 2.414200 1.422907 4.037196 2.458013 0.000000 2.788102 7.158641 7.229530 6.001649 4.856797 4.563381 5.965152 4.295224 3.801102 2.455578 6.080054 1.407246 2.834486 0.000000 2.787440 6.818132 7.631589 5.521031 4.798840 5.159092 6.282596 4.403511 3.723364 2.457895 5.229703 2.838085 1.407765 2.466826 0.000000 1.815806 7.555286 7.955877 6.214193 5.287972 5.367511 6.635573 4.667668 4.238456 2.808934 6.119759 2.427133 2.425042 1.410750 1.410262 0.000000 8.334435 1.862775 1.860287 1.856980 4.174757 1.892440 4.095981 5.577798 2.769245 3.945869 4.683035 4.753999 4.769628 6.038658 6.054992 6.574425 0.000000 7.041930 4.488927 6.896847 5.347545 2.449534 4.808858 3.770236 2.968552 3.227975 3.685199 1.097837 4.899499 3.413033 5.701817 4.481542 5.506548 5.100624 0.000000 8.481301 4.553638 7.167533 6.318240 2.446706 5.281372 3.083372 3.123255 4.115421 4.876306 1.099110 5.905823 4.988495 6.862725 6.084545 6.919837 5.583130 1.825984 0.000000 8.327533 2.913709 5.669823 4.622725 2.445128 4.182787 3.023030 3.757379 3.146474 4.214129 1.097452 5.452402 4.374982 6.554591 5.685379 6.631076 4.015473 1.829151 1.832544 0.000000 4.955210 5.812283 5.592075 5.203907 3.807500 2.863126 4.416813 3.716940 2.807254 2.189548 5.434577 1.095666 3.453646 2.167196 3.933638 3.420253 4.645347 5.456895 6.186650 5.746139 0.000000 4.964699 5.003660 6.419871 4.096875 3.687408 4.259422 5.139526 3.965642 2.590831 2.175289 3.558633 3.444359 1.094465 3.928571 2.177553 3.424207 4.636119 2.823144 4.549960 3.771463 4.351932 0.000000 2.916878 8.008542 7.807986 6.850887 5.649619 5.210317 6.611978 4.973126 4.705783 3.450907 7.019145 2.178775 3.927854 1.093479 3.453084 2.178512 6.798587 6.697395 7.744932 7.517477 2.504089 5.022008 0.000000 2.918167 7.462530 8.447955 6.086138 5.567299 6.108465 7.115945 5.147573 4.593518 3.452831 5.690161 3.931438 2.179720 3.453981 1.093432 2.179349 6.817549 4.796775 6.505584 6.147168 5.026985 2.521613 4.350263 0.000000 C8H7Cl4NO2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.03309999999993 AuxInfo=1/0/N:14,15,12,13,16,10,17,1,2,3,4,9,6;11,7,8,5/E:(1,2)(3,4)(9,10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.2;2.1,3.1,4.3/rA:24ClClClClS3SO1O1N2C3CC3C3C3C3C3CHHHHHHH/rB:;;;;;s5;s5;s6;s9;s5;s10;s10;s12;s13;s1s14s15;s2s3s4s6;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3880890 0.1514815 0.1270672 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= 9870 NPrTT= 46125 LenC2= 7970 LenP2D= 23192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 213 213 213 213 213 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3148.63966090340 -3144.04065161543 4.599009287965 -3147.75120293495 -3.710551319516 -3149.10565005390 -1.354447118955 -3148.90892413223 0.196725921667 -3149.00791483592 -0.098990703684 -3149.24617643868 -0.238261602763 -3149.25333705703 -0.007160618348 -3149.25891096994 -0.005573912915 -3149.26189836400 -0.002987394058 -3149.26201393051 -0.000115566504 -3149.26205543684 -0.000041506332 -3149.26205883278 -0.000003395938 -3149.26213130151 -0.000072468740 -3149.26211861763 0.000012683884 -3149.26213216015 -0.000013542523 -3149.26213186637 0.000000293787 -3149.26213231593 -0.000000449560 -3149.26213243207 -0.000000116143 -3149.26213243720 -0.000000005125 -3149.26213243727 -0.000000000071 -3149.26213243734 -0.000000000078 -3149.26213243739 -0.000000000049 -3149.26213244 23 3.139599758131e+03 -1.156208407827e+04 3.222796750763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777684. IVT= 183226 IEndB= 183226 NGot= 402653184 MDV= 37200053 LenX= 37200053 LenY= 37145788 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371602027. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.70D-14 1.33D-09 XBig12= 1.02D+03 2.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.70D-14 1.33D-09 XBig12= 6.74D+02 6.46D+00. 72 vectors produced by pass 2 Test12= 1.70D-14 1.33D-09 XBig12= 5.46D+00 5.60D-01. 72 vectors produced by pass 3 Test12= 1.70D-14 1.33D-09 XBig12= 6.17D-03 8.54D-03. 70 vectors produced by pass 4 Test12= 1.70D-14 1.33D-09 XBig12= 4.88D-06 2.13D-04. 20 vectors produced by pass 5 Test12= 1.70D-14 1.33D-09 XBig12= 6.60D-10 2.69D-06. 3 vectors produced by pass 6 Test12= 1.70D-14 1.33D-09 XBig12= 1.51D-13 8.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.288 -26.183 192.110 11.128 11.067 155.440 636.838 -87.187 482.093 64.364 -0.728 363.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3304.300S Fri Nov 3 02:40:25 2017 -100.74497 -100.73995 -100.73893 -100.72305 -88.28838 -88.16583 -18.78844 -18.78663 -14.08160 -10.10430 -9.99371 -9.98111 -9.96540 -9.94746 -9.94733 -9.94648 -9.94611 -9.22344 -9.21856 -9.21748 -9.20203 -7.88140 -7.76466 -7.05028 -7.04527 -7.04428 -7.03518 -7.03473 -7.03050 -7.02983 -7.02914 -7.02893 -7.02783 -7.01420 -7.01353 -5.90196 -5.89967 -5.89710 -5.78862 -5.78412 -5.77266 -0.98006 -0.89507 -0.88910 -0.86566 -0.82917 -0.78403 -0.77903 -0.77843 -0.72892 -0.72006 -0.71458 -0.65684 -0.59862 -0.59521 -0.57409 -0.54722 -0.49202 -0.47000 -0.46242 -0.45302 -0.44571 -0.44012 -0.43926 -0.43737 -0.42495 -0.41589 -0.41174 -0.40385 -0.39386 -0.37292 -0.36298 -0.35117 -0.32545 -0.32203 -0.31954 -0.30615 -0.30291 -0.29826 -0.28919 -0.28713 -0.28210 -0.26708 -0.26612 -0.26519 -0.26168 -0.25379 -0.24181 -0.22830 -0.15425 -0.12009 -0.09155 -0.07473 -0.06761 -0.05738 -0.05421 -0.03849 -0.03227 -0.02873 -0.01954 0.00702 0.06226 0.07474 0.08464 0.11332 0.12418 0.12623 0.12998 0.14570 0.15367 0.18180 0.20101 0.21101 0.21735 0.22859 0.23879 0.25430 0.27565 0.28115 0.29784 0.30636 0.30934 0.31897 0.32685 0.32814 0.33128 0.35088 0.36028 0.36555 0.37391 0.38512 0.39185 0.39641 0.40444 0.41893 0.43772 0.44999 0.46795 0.48899 0.50096 0.53421 0.54816 0.56125 0.56897 0.57560 0.58129 0.59110 0.59504 0.60206 0.61407 0.62429 0.63201 0.63806 0.65952 0.66260 0.67987 0.69589 0.70256 0.71145 0.71267 0.71437 0.72607 0.73113 0.74775 0.75637 0.76438 0.77343 0.78820 0.81515 0.83897 0.86004 0.87874 0.90254 0.92806 0.93961 0.95068 0.95802 0.96906 0.98735 1.01732 1.02843 1.06389 1.08642 1.11805 1.15312 1.19490 1.30143 1.33029 1.37427 1.43599 1.50382 5.04884 5.06695 5.08353 5.09156 5.12047 5.19516 5.82692 5.83050 5.84019 5.85321 5.85542 5.87259 5.87376 5.88182 5.88390 5.88804 5.89057 5.90977 7.22146 7.32924 8.50001 8.67428 8.68430 8.78338 22.23693 22.38410 22.48130 22.49752 22.53613 22.58987 22.65739 22.73641 31.47272 41.38169 41.40373 191.43740 191.56016 217.35622 217.55211 217.56473 217.68448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl S S O O N C C C C C C C C H H H H H H H -0.027567 0.120017 0.126873 0.132390 0.973697 0.507151 -0.509234 -0.514887 -0.620041 0.357950 -0.741236 -0.238509 -0.303001 -0.177418 -0.183387 -0.112353 -0.669443 0.275162 0.294507 0.285932 0.243515 0.255210 0.261891 0.262783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl S S O O N C C C C C C C C -0.027567 0.120017 0.126873 0.132390 0.973697 0.507151 -0.509234 -0.514887 -0.620041 0.357950 0.114365 0.005006 -0.047791 0.084473 0.079396 -0.112353 -0.669443 0.00000 2.66828878e-01 -3.64618064e-01 1.26417147e+00 2.93287532e+02 -2.61831896e+01 1.92109818e+02 1.11283443e+01 1.10669330e+01 1.55439672e+02 -9.6051 -4.3110 -0.0023 0.0021 0.0023 2.4118 15.0990 23.4578 26.8458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6751 23.3495 26.7704 43.4017 52.5821 69.6334 101.6349 111.2873 128.3139 137.1709 153.1845 166.5208 175.5208 209.1707 235.2485 247.9383 255.6802 278.0840 284.1647 310.0009 319.9880 354.7436 361.1176 377.9485 391.7036 406.8965 445.2188 501.1680 558.8922 572.1177 622.1416 649.0656 655.5827 689.7388 703.3711 722.4798 808.9042 815.8435 836.9894 845.0931 896.5539 954.3058 966.3049 973.6978 994.5064 1019.9135 1071.3047 1106.2253 1169.7594 1200.5217 1286.4738 1303.1032 1358.9810 1402.0246 1415.9737 1418.2825 1458.1083 1566.0673 1581.2950 3035.2398 3144.9826 3155.8882 3176.2245 3179.8457 3183.2756 3193.4036 4.3828 15.4596 19.7159 6.5377 11.3534 9.6678 10.4211 8.6411 12.7365 5.4218 1.1769 8.4897 7.1613 18.7735 14.1157 5.6346 7.4047 10.7437 24.2126 19.7221 8.3435 9.0046 13.1282 8.0589 16.2678 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