Gaussian 09 GINC-KIMIK2033 CBGUSER 000178004 EM64L-G09RevD.01 14-Sep-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 372.8457999999999 0 1 AuxInfo=1/0/N:13,18,11,9,8,19,15,12,10,17,14,16,6,4,2,1,5,3,7/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s7s14s15;s5s12;s13;s6s17s18;s11;s13;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21081.inp" -scrdir="/scratch/" chk=000178004.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 17 18 18 10 12 14 15 17 19 16 23 9 10 11 12 13 14 15 20 17 18 21 16 16 19 19 22 1.7403 1.7414 1.7363 1.726 1.74 1.7308 1.3661 0.9728 1.4518 1.3949 1.3946 1.395 1.395 1.3949 1.3951 1.0888 1.3948 1.3948 1.0877 1.395 1.3948 1.3951 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 16 9 9 10 8 8 12 1 1 8 8 8 15 2 2 9 9 9 18 3 3 10 4 4 11 7 7 14 5 5 12 13 13 19 6 6 17 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 10 11 11 12 13 13 8 14 14 15 20 20 9 17 17 18 21 21 10 16 16 11 16 16 14 15 15 12 19 19 19 22 22 17 18 18 108.4391 122.2221 117.7728 120.005 122.3011 117.6999 119.999 119.5557 120.441 120.0034 119.9994 120.2476 119.7529 119.3269 120.671 120.0022 119.9988 121.1278 118.8733 121.4308 118.5761 119.9931 118.8627 121.1396 119.9977 120.3362 119.6625 120.0013 120.4069 119.605 119.9881 120.0003 118.9682 121.0315 122.7239 117.2645 120.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 8 8 20 20 2 2 9 9 9 9 21 21 3 3 10 10 4 4 11 11 5 5 12 12 13 13 22 22 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 14 15 12 13 12 13 1 14 1 14 15 20 15 20 2 17 2 17 18 21 18 21 3 16 3 16 4 16 4 16 5 19 5 19 19 22 19 22 7 15 7 15 7 14 7 14 6 18 6 18 6 17 6 17 0.0099 179.9967 90.0172 -89.9978 -89.9938 89.9912 -0.0113 179.993 180.0 0.0043 -179.9933 0.0345 -0.0041 -179.9763 0.0255 179.9894 -179.9591 0.0047 -179.9901 0.0272 -0.0047 -179.9875 0.0045 -179.9999 -179.9998 -0.0042 -179.9706 0.0038 0.0018 179.9762 -0.0747 179.9534 179.9619 -0.01 0.01 -179.9924 179.9931 -0.0093 -0.0135 179.9997 179.9908 0.004 -0.0169 179.97 -179.9907 -0.0038 0.0615 -179.9569 -179.9663 0.0152 179.9673 -0.0152 -0.0303 179.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 10731 NPrTT= 51126 LenC2= 8528 LenP2D= 25789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.72D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.01917 0.01955 0.02118 0.02149 0.02153 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02170 0.02510 0.03447 0.14488 0.15512 0.15998 0.16041 0.17230 0.21599 0.23028 0.23669 0.24585 0.24803 0.24983 0.24995 0.25002 0.25008 0.25031 0.25444 0.25719 0.26789 0.27994 0.28913 0.30885 0.31459 0.32081 0.32274 0.32784 0.34993 0.35094 0.35185 0.38524 0.42532 0.42888 0.43079 0.43590 0.46116 0.46368 0.46453 0.46484 0.46749 0.47639 0.51660 0.51959 0.54178 0.63663 RFO step: Lambda=-2.91434420D-07. 1 2 0.00041875 0.00000010 0.00000026 0.00000024 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.41191 3.41663 3.44002 3.41056 3.39998 3.41692 2.61445 1.88080 2.82709 2.67888 2.67947 2.68065 2.67784 2.65992 2.65139 2.06632 2.67592 2.66117 2.06769 2.68509 2.67547 2.67277 2.66047 2.06557 1.92792 2.14076 2.08100 2.06107 2.13647 2.08539 2.06095 2.09131 2.09037 2.10135 2.11584 2.08213 2.08508 2.07857 2.08590 2.11854 2.11868 2.07474 2.08967 2.12410 2.03592 2.12314 2.09203 2.07676 2.11439 2.15498 2.07776 2.05044 2.10600 2.10137 2.07580 2.08529 2.10982 2.08806 2.10843 2.06776 2.10699 -0.00944 3.13549 1.32394 -1.84774 -1.84687 1.26463 0.00742 3.12999 -3.10526 0.01730 -3.12783 0.03135 -0.01412 -3.13813 0.00708 3.12840 -3.10483 0.01650 -3.12607 0.03007 -0.01327 -3.14032 -0.02010 3.11433 3.14051 -0.00824 -3.13654 0.00159 -0.01256 3.12556 -0.02219 3.11315 3.13976 -0.00809 0.00170 -3.13375 3.12862 -0.00683 -0.00797 3.13034 3.14044 -0.00444 0.00117 -3.13729 -3.13699 0.00774 -0.00803 3.13136 3.13980 -0.00400 -3.13659 0.00715 -0.00107 -3.14050 -0.00005 -0.00011 -0.00016 -0.00011 -0.00006 -0.00012 0.00002 -0.00003 0.00004 0.00004 0.00001 0.00005 0.00000 0.00010 0.00006 0.00000 0.00002 0.00004 0.00000 -0.00004 0.00003 0.00003 0.00005 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00005 0.00000 0.00003 -0.00003 -0.00007 0.00001 0.00007 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00042 -0.00056 -0.00079 -0.00069 -0.00025 -0.00066 0.00014 -0.00012 0.00004 0.00004 -0.00003 0.00007 0.00000 0.00025 0.00016 0.00000 0.00007 0.00003 -0.00002 0.00002 -0.00001 0.00007 0.00010 0.00002 0.00018 -0.00003 -0.00010 0.00014 0.00004 -0.00011 0.00008 -0.00003 0.00008 -0.00004 0.00007 0.00001 -0.00008 0.00014 0.00002 -0.00015 -0.00005 0.00016 -0.00011 -0.00001 0.00029 -0.00028 0.00007 0.00026 -0.00033 -0.00023 -0.00022 0.00045 -0.00014 -0.00008 0.00022 0.00015 -0.00021 0.00005 0.00020 0.00005 -0.00025 0.00017 0.00020 -0.00006 0.00006 0.00005 0.00017 -0.00037 -0.00005 -0.00048 -0.00015 0.00002 -0.00020 0.00012 -0.00010 -0.00030 -0.00006 -0.00041 -0.00017 0.00003 -0.00016 0.00014 -0.00005 0.00039 0.00040 0.00007 0.00008 -0.00011 0.00000 0.00010 0.00021 0.00031 0.00032 0.00006 0.00008 -0.00002 -0.00013 0.00017 0.00007 0.00008 0.00005 0.00007 0.00004 0.00000 0.00003 -0.00010 -0.00007 0.00012 0.00006 0.00011 0.00005 -0.00013 -0.00008 -0.00003 0.00002 0.00007 -0.00003 -0.00009 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00014 0.00006 0.00001 0.00004 0.00000 0.00005 0.00003 0.00002 0.00007 0.00005 0.00001 -0.00007 0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00010 0.00012 -0.00002 -0.00014 0.00015 -0.00001 -0.00007 0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00012 0.00009 0.00002 0.00000 -0.00001 0.00001 0.00013 -0.00008 -0.00005 0.00002 -0.00001 -0.00001 -0.00011 0.00006 0.00005 0.00006 -0.00004 -0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00002 0.00000 -0.00017 -0.00008 0.00025 0.00011 0.00017 0.00003 0.00010 -0.00028 0.00017 -0.00021 0.00001 0.00004 -0.00006 -0.00003 -0.00009 -0.00034 0.00004 -0.00021 0.00006 0.00013 -0.00007 0.00000 0.00013 -0.00007 0.00051 0.00031 0.00027 0.00024 0.00024 0.00021 0.00007 0.00005 0.00033 0.00030 0.00026 0.00022 0.00019 0.00015 -0.00024 -0.00033 -0.00005 -0.00014 -0.00025 -0.00017 -0.00022 -0.00014 -0.00003 -0.00014 -0.00001 -0.00011 -0.00026 -0.00017 -0.00023 -0.00013 -0.00036 -0.00059 -0.00088 -0.00067 -0.00023 -0.00068 0.00013 -0.00012 0.00017 0.00010 -0.00002 0.00011 0.00000 0.00030 0.00019 0.00001 0.00014 0.00008 -0.00001 -0.00005 0.00004 0.00010 0.00012 0.00005 0.00015 -0.00013 0.00001 0.00012 -0.00011 0.00004 0.00006 -0.00010 0.00010 0.00000 0.00006 0.00000 -0.00006 0.00002 0.00011 -0.00013 -0.00005 0.00015 -0.00010 0.00012 0.00020 -0.00033 0.00009 0.00025 -0.00034 -0.00034 -0.00016 0.00049 -0.00008 -0.00012 0.00020 0.00017 -0.00018 0.00001 0.00018 0.00007 -0.00025 0.00000 0.00012 0.00019 0.00017 0.00022 0.00020 -0.00027 -0.00033 -0.00030 -0.00036 0.00003 -0.00015 0.00006 -0.00013 -0.00039 -0.00040 -0.00037 -0.00038 0.00009 -0.00002 0.00007 -0.00005 0.00052 0.00033 0.00058 0.00039 0.00016 0.00024 0.00034 0.00042 0.00038 0.00037 0.00039 0.00037 0.00024 0.00010 0.00036 0.00021 -0.00017 -0.00028 0.00002 -0.00010 -0.00025 -0.00014 -0.00032 -0.00021 0.00008 -0.00007 0.00010 -0.00006 -0.00039 -0.00025 -0.00026 -0.00011 3.41156 3.41604 3.43914 3.40989 3.39975 3.41624 2.61458 1.88068 2.82726 2.67898 2.67945 2.68076 2.67783 2.66022 2.65158 2.06634 2.67607 2.66125 2.06767 2.68504 2.67551 2.67287 2.66059 2.06562 1.92806 2.14063 2.08101 2.06119 2.13637 2.08543 2.06101 2.09121 2.09048 2.10135 2.11590 2.08214 2.08502 2.07859 2.08601 2.11841 2.11863 2.07489 2.08957 2.12422 2.03613 2.12282 2.09211 2.07701 2.11406 2.15465 2.07760 2.05093 2.10592 2.10125 2.07600 2.08546 2.10964 2.08807 2.10861 2.06783 2.10674 -0.00943 3.13561 1.32413 -1.84758 -1.84665 1.26483 0.00715 3.12965 -3.10557 0.01693 -3.12780 0.03120 -0.01407 -3.13825 0.00668 3.12800 -3.10520 0.01612 -3.12598 0.03004 -0.01320 -3.14037 -0.01958 3.11466 3.14109 -0.00785 -3.13638 0.00183 -0.01222 3.12598 -0.02180 3.11352 3.14015 -0.00772 0.00193 -3.13366 3.12898 -0.00662 -0.00813 3.13006 3.14046 -0.00454 0.00093 -3.13742 -3.13731 0.00753 -0.00795 3.13129 3.13990 -0.00405 -3.13699 0.00691 -0.00132 -3.14061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000034 0.001901 0.000419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.578242e-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 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 17 18 18 10 12 14 15 17 19 16 23 9 10 11 12 13 14 15 20 17 18 21 16 16 19 19 22 1.8055 1.808 1.8204 1.8048 1.7992 1.8082 1.3835 0.9953 1.496 1.4176 1.4179 1.4185 1.4171 1.4076 1.4031 1.0935 1.416 1.4082 1.0942 1.4209 1.4158 1.4144 1.4079 1.0931 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 16 9 9 10 8 8 12 1 1 8 8 8 15 2 2 9 9 9 18 3 3 10 4 4 11 7 7 14 5 5 12 13 13 19 6 6 17 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 23 10 11 11 12 13 13 8 14 14 15 20 20 9 17 17 18 21 21 10 16 16 11 16 16 14 15 15 12 19 19 19 22 22 17 18 18 110.4615 122.6566 119.2324 118.0906 122.4109 119.4838 118.0837 119.823 119.7695 120.3985 121.229 119.2974 119.466 119.0931 119.5134 121.3835 121.3916 118.8738 119.7294 121.7018 116.6499 121.6471 119.8643 118.9896 121.1458 123.4715 119.0467 117.4815 120.6647 120.3998 118.9346 119.4782 120.8838 119.637 120.8041 118.4741 120.7217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 8 8 20 20 2 2 9 9 9 9 21 21 3 3 10 10 4 4 11 11 5 5 12 12 13 13 22 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 14 15 12 13 12 13 1 14 1 14 15 20 15 20 2 17 2 17 18 21 18 21 3 16 3 16 4 16 4 16 5 19 5 19 19 22 19 22 7 15 7 15 7 14 7 14 6 18 6 18 6 17 6 -0.5406 179.6504 75.8562 -105.8678 -105.818 72.458 0.4254 179.3349 -177.9186 0.991 -179.2116 1.7963 -0.8093 -179.8014 0.4054 179.2441 -177.8936 0.9451 -179.1107 1.7227 -0.7604 -179.927 -1.1518 178.4378 179.938 -0.4723 -179.7103 0.0912 -0.7199 179.0817 -1.2711 178.3704 179.8949 -0.4635 0.0971 -179.5509 179.2567 -0.3913 -0.4566 179.3552 179.934 -0.2542 0.0672 -179.7532 -179.736 0.4435 -0.4602 179.4136 179.8973 -0.229 -179.7135 0.4098 -0.0611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.8457999999999 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10PY 10PZ 6 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97484 1.00917 1.09311 0.92292 1.79898 1.78703 1.80224 0.22707 0.22806 0.22726 0.88197 0.72932 0.91776 0.82502 0.60847 0.94314 0.74383 1.22401 0.97488 1.00913 1.09416 0.92185 1.80027 1.80209 1.78581 0.22696 0.22726 0.22817 0.89845 0.91597 0.71366 0.85106 0.94047 0.58614 0.74383 1.22401 0.97486 1.00923 1.09161 0.93114 1.79655 1.78889 1.80285 0.22722 0.22788 0.22735 0.85108 0.75299 0.92459 0.78432 0.64977 0.95359 0.74382 1.22403 0.97460 1.00956 1.09318 0.91869 1.80026 1.78581 1.80240 0.22686 0.22821 0.22746 0.89909 0.71373 0.91777 0.85849 0.57878 0.95332 0.74383 1.22401 0.97481 1.00936 1.09465 0.91632 1.79608 1.80219 1.78989 0.22735 0.22744 0.22788 0.84473 0.91547 0.76547 0.77130 0.94937 0.66004 0.74383 1.22402 0.97463 1.00960 1.09276 0.91779 1.78287 1.80230 1.80328 0.22838 0.22747 0.22675 0.67671 0.91654 0.93657 0.51913 0.95344 0.91675 1.13226 0.85945 0.95024 0.88396 1.02090 1.15415 1.30364 0.25281 0.31118 0.51005 1.17421 0.81378 0.74882 0.36319 0.91779 0.91296 0.82755 -0.14751 -0.33419 0.22140 1.17425 0.81377 0.75244 0.36369 0.91847 0.80936 0.92021 -0.16397 0.22785 -0.25583 1.17431 0.81378 0.73419 0.71625 0.90545 0.83803 0.86248 0.07519 0.03778 0.24520 1.17434 0.81391 0.75190 0.52139 0.91080 0.94476 0.77986 0.08844 0.17895 0.21413 1.17432 0.81376 0.73557 0.71539 0.91852 0.85769 0.82907 0.00553 0.24731 0.03277 1.17436 0.81396 0.75496 0.52597 0.93086 0.76639 0.93448 0.09979 0.22637 0.13294 1.17422 0.81391 0.73010 0.66897 0.90289 0.82636 0.91057 0.06648 -0.04278 0.27392 1.17427 0.81393 0.73770 0.68211 0.93229 0.82254 0.87199 0.12824 -0.06313 0.26134 1.17430 0.81388 0.77151 0.21518 0.79123 0.94674 0.84688 0.00876 -0.30549 0.16306 1.17430 0.81385 0.73601 0.65145 0.89220 0.86939 0.85052 -0.06753 0.23641 -0.09633 1.17434 0.81403 0.75329 0.50661 0.92424 0.77480 0.93570 -0.00281 0.22069 0.11628 1.17433 0.81389 0.74251 0.66015 0.80943 0.85161 0.94641 -0.04426 0.24112 -0.01856 0.51180 0.20504 0.51572 0.21757 0.51385 0.21905 0.48538 0.15834 0.8031 0.7945 2.0739 2.3616 -153.1944 -150.9784 -145.3054 8.7705 -4.7880 -0.4480 -3.3683 -1.1524 4.5207 8.7705 -4.7880 -0.4480 105.4535 -34.5672 78.3714 16.6145 40.7893 25.8088 9.5187 -9.4300 19.4186 -1.2852 -8513.1965 -1938.8833 -1163.7352 205.7920 -149.0866 -44.4820 -9.8089 -140.1362 -1.0909 -1765.7157 -1601.6626 -548.6821 -6.7194 -33.3854 -14.5578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 AuxInfo=1/0/N:13,18,11,9,8,19,15,12,10,17,14,16,6,4,2,1,5,3,7/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s7s14s15;s5s12;s13;s6s17s18;s11;s13;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694213 0.000000 3.260836 5.682684 0.000000 6.423118 6.260529 5.534395 0.000000 5.678083 3.224608 8.478277 8.770132 0.000000 6.726601 5.590999 9.725169 9.494226 3.250801 0.000000 5.253735 6.339306 3.037495 2.985130 9.299388 10.388923 0.000000 2.795574 3.115675 4.144489 4.115527 5.350385 6.142227 4.253337 0.000000 3.137842 2.788409 5.380924 5.288397 4.129094 4.647038 5.748084 1.496032 0.000000 1.805507 3.499987 2.826308 4.618126 6.012749 7.026252 3.751555 1.417602 2.556650 0.000000 4.102905 3.937156 4.617467 2.783458 6.230929 6.926895 3.704543 1.417915 2.514047 2.431667 0.000000 3.524095 1.808004 6.047306 6.214675 2.800178 4.117086 6.635073 2.554466 1.418540 3.359810 3.531062 0.000000 3.962546 4.098347 6.265137 5.830854 4.622599 4.087167 6.542530 2.516530 1.417050 3.536007 3.234356 2.431641 0.000000 2.786531 4.507937 1.820381 4.091588 7.299810 8.403756 2.470099 2.451572 3.839939 1.407569 2.797821 4.658411 4.754258 0.000000 4.618422 4.858291 4.082640 1.804789 7.480687 8.319553 2.412596 2.458027 3.814056 2.813357 1.403053 4.785089 4.535216 2.424881 0.000000 4.124211 5.126964 2.766415 2.781820 7.980445 9.008746 1.383505 2.870460 4.365808 2.469600 2.455174 5.278020 5.195890 1.420890 1.415798 0.000000 4.547181 2.792220 7.351505 7.426061 1.799191 2.808767 8.023453 3.854674 2.471749 4.673234 4.765205 1.416038 2.823428 6.019200 6.091222 6.656327 0.000000 4.893943 4.626466 7.527318 7.096274 4.110385 2.771069 7.938442 3.821742 2.463741 4.796109 4.539139 2.818848 1.408229 6.087386 5.886673 6.582897 2.452963 0.000000 5.132024 4.104559 7.994801 7.799939 2.795162 1.808156 8.583378 4.334751 2.839192 5.250977 5.162343 2.437940 2.432369 6.614774 6.544164 7.202477 1.414368 1.407861 0.000000 4.968099 4.226106 5.710676 2.905097 6.120873 6.595799 4.573169 2.173361 2.706784 3.424248 1.093452 3.625889 3.169956 3.891205 2.161835 3.439104 4.661588 4.304482 4.930231 0.000000 4.243451 4.956453 6.144171 5.489285 5.716755 4.940905 6.222964 2.703919 2.168561 3.625696 3.165154 3.422202 1.094172 4.645548 4.296781 4.956759 3.917574 2.169918 3.423815 3.137132 0.000000 5.721366 5.719448 8.295629 7.700157 4.962773 2.882250 8.647545 4.697127 3.455812 5.645973 5.300856 3.911873 2.181305 6.882311 6.601190 7.328594 3.438772 1.093055 2.167670 4.995017 2.511935 0.000000 5.171518 6.645920 2.437279 3.980149 9.652426 10.832311 0.995278 4.715380 6.198539 3.927458 4.419839 7.032840 7.029829 2.527773 3.249695 1.966566 8.427542 8.417483 9.028507 5.374531 6.731239 9.140479 0.000000 0.3797838 0.1165227 0.1051256 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= 225 227 228 228 228 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 10731 NPrTT= 51126 LenC2= 8439 LenP2D= 25391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 224 224 224 224 224 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3293.69536262172 -3293.65303926574 0.042323355979 -3293.91751442583 -0.264475160089 -3293.88724284355 0.030271582282 -3293.99635314138 -0.109110297834 -3294.01112035115 -0.014767209770 -3294.01228560679 -0.001165255640 -3294.01237120750 -0.000085600703 -3294.01238416043 -0.000012952929 -3294.01287993789 -0.000495777463 -3294.01288027324 -0.000000335352 -3294.01287978989 0.000000483349 -3294.01288058003 -0.000000790143 -3294.01288060479 -0.000000024759 -3294.01288060580 -0.000000001002 -3294.01288060589 -0.000000000091 -3294.01288060598 -0.000000000093 -3294.01288060595 0.000000000032 -3294.01288061 18 3.285212996498e+03 -1.219541648110e+04 3.419574504358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255355. IVT= 203096 IEndB= 203096 NGot= 939524096 MDV= 477803230 LenX= 477803230 LenY= 477742273 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.15959542e-01 3.12576034e-01 8.15942636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.014503964 0.027828588 -0.000721335 0.011905791 -0.001079736 -0.027600352 0.020807858 0.031321764 -0.003106240 0.020206128 -0.031458677 0.000184337 -0.018294896 -0.001408230 -0.024722599 -0.036709507 0.000084820 0.002261163 0.010384632 -0.021560796 0.000531092 0.005589603 -0.005491312 -0.004493396 -0.002278333 0.004273108 0.006768521 0.008367411 -0.009889625 0.000211797 0.006225563 -0.005746525 0.000538805 -0.004011620 0.000353334 0.013650717 -0.007813943 -0.000204193 0.008735020 -0.023870111 -0.011630545 0.002521599 -0.018384076 0.011309916 0.001062169 0.009348897 -0.002420638 -0.000869704 -0.001269816 0.000093107 0.003386433 0.003335853 0.000268114 0.011540334 0.019108239 0.000627325 0.008433725 -0.001777345 -0.002114641 -0.000144257 0.004721006 0.000369239 0.001209331 -0.004965609 0.000126816 0.002608123 0.013878241 0.016348785 -0.001985282 0.036709507 0.012458271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3294.03510588229 -3294.03512676666 -0.000020884370 -3294.03512504618 0.000001720485 -3294.03512721072 -0.000002164537 -3294.03512722467 -0.000000013956 -3294.03512723343 -0.000000008759 -3294.03512723370 -0.000000000266 -3294.03512723371 -0.000000000016 -3294.03512723370 0.000000000011 -3294.03512723 9 3.283742149418e+03 -1.209711185640e+04 3.371353316782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255355. IVT= 203096 IEndB= 203096 NGot= 939524096 MDV= 477803230 LenX= 477803230 LenY= 477742273 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.748845 -100.731514 -100.729398 -100.728051 -100.727789 -100.723107 -18.829594 -10.021096 -10.006515 -10.005564 -10.005121 -10.003983 -10.002024 -9.994337 -9.965827 -9.964851 -9.951829 -9.949525 -9.948318 -9.227527 -9.210378 -9.208239 -9.206945 -9.206676 -9.201880 -7.053442 -7.039608 -7.038998 -7.036650 -7.034726 -7.033178 -7.032901 -7.028200 -7.022299 -7.021594 -7.020165 -7.019201 -7.018960 -7.018636 -7.018107 -7.017920 -7.013799 -7.013075 -1.015880 -0.869083 -0.859832 -0.825022 -0.819695 -0.808724 -0.797287 -0.779822 -0.770703 -0.730104 -0.695594 -0.689547 -0.681080 -0.613376 -0.585162 -0.580403 -0.559929 -0.538221 -0.495532 -0.488944 -0.476313 -0.454856 -0.435109 -0.431765 -0.419937 -0.419206 -0.417482 -0.404226 -0.399564 -0.381288 -0.369261 -0.366046 -0.355604 -0.345813 -0.338049 -0.336001 -0.319899 -0.318024 -0.316395 -0.304607 -0.298050 -0.293151 -0.289029 -0.287892 -0.283970 -0.272724 -0.247550 -0.244597 -0.243396 -0.227807 -0.087120 -0.083163 -0.082636 -0.076092 -0.072987 -0.065763 -0.031298 -0.012752 -0.002657 0.002719 0.027983 0.055698 0.062043 0.095459 0.108087 0.128134 0.134961 0.151528 0.170972 0.175735 0.189052 0.190783 0.201703 0.228119 0.232109 0.246473 0.252648 0.254931 0.288938 0.297286 0.306798 0.313979 0.318670 0.323416 0.329263 0.335011 0.335327 0.345388 0.348666 0.352109 0.357244 0.358137 0.371070 0.372922 0.381336 0.386807 0.389511 0.397332 0.414940 0.427213 0.436032 0.458034 0.469986 0.476688 0.482945 0.483506 0.497480 0.506186 0.516837 0.522865 0.541861 0.547996 0.572996 0.601063 0.607606 0.613733 0.630137 0.632735 0.640529 0.649981 0.653368 0.669317 0.676574 0.691178 0.698226 0.710048 0.719220 0.722266 0.723972 0.734374 0.751617 0.761845 0.767147 0.770052 0.815893 0.853214 0.860254 0.867239 0.879324 0.902406 0.913972 0.932053 0.942925 0.955810 0.971155 0.989826 1.007836 1.035202 1.049479 1.088553 1.124807 1.137952 1.144776 1.166947 1.195359 1.210095 1.277169 1.343994 1.398566 1.704471 5.821673 5.830030 5.832349 5.842976 5.856089 5.860677 5.861982 5.864832 5.873803 5.886892 5.891121 5.892721 5.894536 5.897797 5.902053 5.908990 5.953402 5.981596 8.685779 8.725909 8.827470 8.847723 8.904924 8.951537 22.178153 22.367608 22.504182 22.524800 22.527240 22.570075 22.615548 22.635787 22.646721 22.651151 22.752000 22.758792 41.486626 217.575746 217.623082 217.734650 217.759733 217.820731 217.871216 137.016874 137.016808 137.016827 137.016804 137.016859 137.016892 29.116289 15.955542 15.954801 15.955092 15.955297 15.955060 15.955809 15.955218 15.953881 15.953675 15.953686 15.954431 15.954404 21.398602 21.398400 21.398378 21.398344 21.398277 21.398451 20.479497 20.497316 20.498819 20.478674 20.478395 20.478673 20.478658 20.478693 20.497911 20.498299 20.497973 20.498691 20.497749 20.497844 20.498312 20.498286 20.498009 20.498574 2.559744 1.860801 2.011360 2.392020 2.455723 2.681000 2.604571 2.736993 2.500547 2.120021 2.159699 2.198257 2.298313 1.835788 1.897034 1.788171 1.886684 1.692154 1.645423 1.525698 1.421562 2.007601 1.987889 1.914762 2.066061 1.539858 1.544885 1.793920 1.369466 1.895749 1.673851 1.862610 1.726817 2.295682 1.716372 1.805881 2.330580 1.857228 2.165358 2.261347 2.137044 2.395865 2.469768 2.210634 2.457390 2.633332 1.855267 1.891667 1.870762 1.946791 2.179639 1.624755 2.248093 2.721781 1.717944 1.837616 2.871295 2.800162 2.842628 3.051715 1.825302 1.984941 2.039550 1.271452 1.305854 1.821326 1.818846 1.614868 1.444157 1.422757 1.227218 1.463930 1.354522 1.508963 1.498030 1.440771 1.387020 1.743391 1.535709 1.931930 2.032536 1.924142 1.554114 2.123382 2.066313 1.652201 1.757286 1.964026 2.362839 1.868228 2.091571 2.303785 1.817607 1.629821 1.672325 1.883466 2.238858 1.875373 2.230779 1.972360 2.084440 2.030035 2.156863 2.028493 2.298374 2.586204 2.459407 2.692440 2.570846 2.893816 2.673111 2.310294 2.801031 2.990220 3.146972 3.073569 3.051105 3.007608 3.006247 3.105815 3.049488 3.043759 2.945510 2.865036 3.086060 2.990878 2.833204 2.872993 2.969831 2.779486 2.909599 2.783662 2.689615 2.925256 2.701878 2.927566 2.984807 3.159306 2.862495 3.058687 2.965140 3.111414 2.982088 2.992762 3.134479 2.970415 3.058902 2.931478 3.245350 3.120857 3.349963 3.451998 3.630423 3.254507 3.661090 3.694449 4.209994 3.263601 3.077908 5.065899 16.523315 16.520168 16.517891 16.522401 16.526413 16.540911 16.545648 16.563626 16.516636 16.529904 16.559173 16.571918 16.573581 16.528526 16.540945 16.565930 16.507236 16.503561 34.811834 34.839500 34.881927 34.898342 34.920839 34.943287 57.408289 57.403468 57.408090 57.407918 57.408381 57.406124 57.401865 57.392181 57.394913 57.398245 57.383146 57.387587 105.845743 561.802729 561.864218 561.972723 562.006161 562.075965 562.127401 3.283742149418D+03 PT4021.600S 2017-09-14T07:53:45.000+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 23 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.055795 0.055839 0.038233 0.043945 0.059803 0.047173 -0.378630 0.502006 0.439769 -0.402664 -0.378477 -0.329918 -0.360081 -0.324646 -0.361288 0.573950 -0.060260 -0.217164 -0.176630 0.283162 0.266707 0.267096 0.356279 0.00000 -100.72311 -18.82959 -10.02110 -10.00651 -10.00556 -10.00512 -10.00398 -10.00202 -9.99434 -9.96583 -9.96485 -9.95183 -9.94952 -9.94832 -9.22753 -9.21038 -9.20824 -9.20694 -9.20668 -9.20188 -7.05344 -7.03961 -7.03900 -7.03665 -7.03473 -7.03318 -7.03290 -7.02820 -7.02230 -7.02159 -7.02016 -7.01920 -7.01896 -7.01864 -7.01811 -7.01792 -7.01380 -7.01307 -1.01588 -0.86908 -0.85983 -0.82502 -0.81969 -0.80872 -0.79729 -0.77982 -0.77070 -0.73010 -0.69559 -0.68955 -0.68108 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97512 1.00929 1.09584 0.92407 1.79871 1.78613 1.80228 0.22727 0.22848 0.22744 0.87618 0.71328 0.91630 0.84029 0.63276 0.94981 0.74385 1.22399 0.97510 1.00935 1.09580 0.92441 1.80007 1.80226 1.78479 0.22717 0.22746 0.22861 0.89341 0.91569 0.69609 0.86699 0.95228 0.60819 0.74385 1.22399 0.97509 1.00961 1.09332 0.93137 1.79609 1.78856 1.80234 0.22760 0.22835 0.22765 0.84096 0.74315 0.91512 0.81125 0.68683 0.95642 0.74384 1.22400 0.97487 1.00986 1.09459 0.92262 1.79909 1.78592 1.80219 0.22726 0.22858 0.22769 0.88049 0.70997 0.91256 0.86279 0.62621 0.95893 0.74385 1.22399 0.97508 1.00947 1.09767 0.91627 1.79584 1.80231 1.78891 0.22757 0.22757 0.22821 0.83912 0.91541 0.74958 0.78848 0.95609 0.67255 0.74385 1.22400 0.97489 1.00988 1.09433 0.92123 1.78137 1.80245 1.80338 0.22891 0.22767 0.22698 0.65221 0.91595 0.93485 0.54361 0.96597 0.93749 1.13231 0.85941 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0.83856 0.93103 -0.03085 0.24068 -0.05582 0.50859 0.21165 0.51209 0.22602 0.50955 0.22363 0.47149 0.16001 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.028899 0.024497 -0.001541 0.008550 0.042018 0.010976 -0.378841 0.453285 0.418725 -0.338300 -0.386439 -0.275157 -0.367167 -0.221984 -0.295047 0.492158 -0.051512 -0.222935 -0.117145 0.279756 0.261884 0.266824 0.368496 0.00000 4.01418057e-01 1.29258755e-01 8.57578616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0203 0.3285 2.1797 2.4290 -152.9542 -152.6773 -145.9334 9.1686 -6.6710 -1.0810 -2.4326 -2.1557 4.5883 9.1686 -6.6710 -1.0810 128.0338 -59.6459 90.1476 15.1457 31.3753 22.1845 8.3759 -20.9518 24.0263 1.2875 -8950.9709 -1979.5204 -1250.0439 268.2741 -216.9873 -1.6451 182.8395 -168.7002 185.1058 -1870.4806 -1696.8567 -568.1986 51.4522 -41.8858 7.6851 0 -3294.0351272 6.847E-9 7.043E-5 -1.808581,-1.6026824,3.4112634,6.8165937,-4.9597558,-0.8037311 C01 [X(C12H4Cl6O1)] 0.4014181 0.1292588 0.8575786 @ 0.000006649 -0.000057555 0.000001852 -0.000038869 0.000008829 0.000098541 -0.000072173 -0.000131470 0.000047834 -0.000060327 0.000089249 -0.000018563 0.000044080 -0.000006655 0.000038942 0.000117664 -0.000007576 -0.000011109 0.000026718 0.000075546 -0.000004394 0.000018365 -0.000054428 -0.000000088 -0.000031118 0.000008037 0.000067140 -0.000089247 0.000069275 -0.000012588 -0.000059330 0.000010788 -0.000004088 0.000046477 0.000025918 -0.000179559 0.000060483 -0.000000738 0.000014183 0.000256585 0.000154604 -0.000041816 0.000146641 -0.000159778 0.000019607 -0.000128811 0.000012108 -0.000000475 -0.000017528 -0.000000624 -0.000037696 -0.000006431 0.000002257 -0.000005526 -0.000206936 0.000008496 -0.000010654 0.000001094 -0.000000098 0.000010530 -0.000014055 -0.000012307 0.000003392 0.000001125 0.000002753 0.000010274 -0.000001057 -0.000036631 0.000014259 372.8457999999999 AuxInfo=1/0/N:13,18,11,9,8,19,15,12,10,17,14,16,6,4,2,1,5,3,7/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s7s14s15;s5s12;s13;s6s17s18;s11;s13;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000178004 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H4Cl6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.8457999999999 0 1 AuxInfo=1/0/N:13,18,11,9,8,19,15,12,10,17,14,16,6,4,2,1,5,3,7/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s7s14s15;s5s12;s13;s6s17s18;s11;s13;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23076.inp" -scrdir="/scratch/" chk=000178004-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000081 0.012021 0.002550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.025430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2147.9811879042 246 544 246 93 93 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 23 23 23 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 0 372.8457999999999 AuxInfo=1/0/N:13,18,11,9,8,19,15,12,10,17,14,16,6,4,2,1,5,3,7/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s7s14s15;s5s12;s13;s6s17s18;s11;s13;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694213 0.000000 3.260837 5.682685 0.000000 6.423119 6.260530 5.534396 0.000000 5.678083 3.224608 8.478277 8.770132 0.000000 6.726601 5.591000 9.725170 9.494226 3.250801 0.000000 5.253735 6.339306 3.037495 2.985130 9.299388 10.388923 0.000000 2.795575 3.115675 4.144489 4.115527 5.350385 6.142227 4.253337 0.000000 3.137841 2.788410 5.380924 5.288397 4.129094 4.647039 5.748083 1.496031 0.000000 1.805507 3.499988 2.826308 4.618126 6.012750 7.026253 3.751555 1.417603 2.556650 0.000000 4.102905 3.937156 4.617467 2.783459 6.230928 6.926895 3.704543 1.417915 2.514047 2.431667 0.000000 3.524095 1.808004 6.047306 6.214675 2.800178 4.117086 6.635073 2.554465 1.418540 3.359810 3.531062 0.000000 3.962545 4.098347 6.265137 5.830854 4.622599 4.087168 6.542530 2.516530 1.417050 3.536008 3.234355 2.431641 0.000000 2.786531 4.507938 1.820380 4.091588 7.299810 8.403757 2.470099 2.451573 3.839938 1.407569 2.797821 4.658411 4.754257 0.000000 4.618422 4.858291 4.082640 1.804790 7.480687 8.319553 2.412596 2.458027 3.814056 2.813357 1.403053 4.785089 4.535216 2.424881 0.000000 4.124212 5.126965 2.766415 2.781821 7.980446 9.008747 1.383504 2.870461 4.365808 2.469600 2.455174 5.278020 5.195890 1.420890 1.415798 0.000000 4.547181 2.792220 7.351505 7.426061 1.799191 2.808768 8.023452 3.854673 2.471749 4.673234 4.765204 1.416038 2.823428 6.019200 6.091221 6.656327 0.000000 4.893944 4.626467 7.527319 7.096274 4.110385 2.771069 7.938442 3.821742 2.463742 4.796109 4.539139 2.818849 1.408230 6.087386 5.886673 6.582897 2.452963 0.000000 5.132024 4.104559 7.994801 7.799939 2.795162 1.808157 8.583378 4.334751 2.839193 5.250977 5.162342 2.437940 2.432370 6.614774 6.544164 7.202477 1.414367 1.407862 0.000000 4.968098 4.226106 5.710675 2.905096 6.120873 6.595800 4.573168 2.173360 2.706784 3.424248 1.093451 3.625889 3.169956 3.891204 2.161834 3.439104 4.661588 4.304482 4.930232 0.000000 4.243451 4.956453 6.144171 5.489285 5.716754 4.940905 6.222964 2.703918 2.168561 3.625697 3.165154 3.422201 1.094171 4.645548 4.296781 4.956759 3.917573 2.169917 3.423815 3.137132 0.000000 5.721366 5.719448 8.295629 7.700156 4.962773 2.882251 8.647544 4.697126 3.455812 5.645974 5.300856 3.911873 2.181305 6.882311 6.601189 7.328594 3.438772 1.093054 2.167670 4.995018 2.511934 0.000000 5.171518 6.645920 2.437278 3.980150 9.652426 10.832311 0.995278 4.715380 6.198538 3.927457 4.419839 7.032839 7.029829 2.527773 3.249695 1.966565 8.427542 8.417483 9.028507 5.374531 6.731239 9.140479 0.000000 C12H4Cl6O 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 0 372.8457999999999 AuxInfo=1/0/N:13,18,11,9,8,19,15,12,10,17,14,16,6,4,2,1,5,3,7/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s8;s1s8;s8;s2s9;s9;s3s10;s4s11;s7s14s15;s5s12;s13;s6s17s18;s11;s13;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3797838 0.1165227 0.1051256 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= 10731 NPrTT= 51126 LenC2= 8439 LenP2D= 25391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.23D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 222 223 223 223 224 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3293.76378796803 -3293.70665706657 0.057130901459 -3293.91644332245 -0.209786255882 -3293.94010739666 -0.023664074212 -3294.03085598341 -0.090748586748 -3294.03335861245 -0.002502629039 -3294.03467650031 -0.001317887855 -3294.03473169254 -0.000055192235 -3294.03473972620 -0.000008033656 -3294.03511332212 -0.000373595925 -3294.03511358875 -0.000000266629 -3294.03511317777 0.000000410982 -3294.03511378889 -0.000000611117 -3294.03511380406 -0.000000015172 -3294.03511380517 -0.000000001110 -3294.03511380529 -0.000000000116 -3294.03511380538 -0.000000000099 -3294.03511380531 0.000000000075 -3294.03511381 18 3.283742355401e+03 -1.209711209273e+04 3.371353435620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255747. IVT= 203488 IEndB= 203488 NGot= 939524096 MDV= 477802838 LenX= 477802838 LenY= 477741881 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= 30381 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469059642. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.98D-14 1.39D-09 XBig12= 5.49D+02 7.39D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.98D-14 1.39D-09 XBig12= 9.14D+01 1.59D+00. 69 vectors produced by pass 2 Test12= 1.98D-14 1.39D-09 XBig12= 5.85D-01 9.11D-02. 69 vectors produced by pass 3 Test12= 1.98D-14 1.39D-09 XBig12= 1.44D-03 3.54D-03. 67 vectors produced by pass 4 Test12= 1.98D-14 1.39D-09 XBig12= 9.64D-07 7.77D-05. 26 vectors produced by pass 5 Test12= 1.98D-14 1.39D-09 XBig12= 3.44D-10 1.73D-06. 3 vectors produced by pass 6 Test12= 1.98D-14 1.39D-09 XBig12= 8.08D-14 4.00D-08. 1 vectors produced by pass 7 Test12= 1.98D-14 1.39D-09 XBig12= 4.16D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 373 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.481 4.906 175.046 12.400 -9.043 132.311 487.957 16.890 343.721 26.409 -27.785 252.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1811.700S 2017-09-14T08:01:26.000+02:00 -100.74884 -100.73152 -100.72939 -100.72804 -100.72779 -100.72311 -18.82959 -10.02109 -10.00651 -10.00556 -10.00512 -10.00398 -10.00202 -9.99433 -9.96582 -9.96485 -9.95183 -9.94952 -9.94831 -9.22752 -9.21038 -9.20823 -9.20694 -9.20667 -9.20188 -7.05344 -7.03961 -7.03900 -7.03665 -7.03472 -7.03317 -7.03290 -7.02820 -7.02230 -7.02160 -7.02016 -7.01920 -7.01895 -7.01863 -7.01810 -7.01792 -7.01380 -7.01307 -1.01588 -0.86908 -0.85983 -0.82502 -0.81969 -0.80872 -0.79729 -0.77982 -0.77070 -0.73010 -0.69559 -0.68955 -0.68108 -0.61338 -0.58516 -0.58040 -0.55993 -0.53822 -0.49553 -0.48894 -0.47631 -0.45485 -0.43511 -0.43176 -0.41994 -0.41920 -0.41748 -0.40422 -0.39956 -0.38129 -0.36926 -0.36605 -0.35560 -0.34581 -0.33805 -0.33600 -0.31989 -0.31802 -0.31639 -0.30460 -0.29805 -0.29316 -0.28903 -0.28789 -0.28397 -0.27272 -0.24755 -0.24460 -0.24340 -0.22781 -0.08712 -0.08316 -0.08264 -0.07609 -0.07299 -0.06576 -0.03130 -0.01275 -0.00266 0.00272 0.02798 0.05570 0.06204 0.09547 0.10809 0.12814 0.13496 0.15153 0.17099 0.17573 0.18905 0.19081 0.20170 0.22814 0.23210 0.24650 0.25269 0.25495 0.28893 0.29731 0.30681 0.31401 0.31867 0.32342 0.32927 0.33503 0.33534 0.34538 0.34866 0.35211 0.35725 0.35814 0.37108 0.37295 0.38135 0.38681 0.38952 0.39734 0.41496 0.42723 0.43604 0.45804 0.46999 0.47669 0.48294 0.48351 0.49748 0.50618 0.51683 0.52286 0.54185 0.54800 0.57301 0.60107 0.60761 0.61375 0.63014 0.63273 0.64054 0.65000 0.65336 0.66932 0.67657 0.69118 0.69824 0.71005 0.71922 0.72226 0.72397 0.73437 0.75162 0.76185 0.76715 0.77005 0.81588 0.85320 0.86026 0.86725 0.87934 0.90239 0.91398 0.93207 0.94296 0.95580 0.97115 0.98984 1.00785 1.03520 1.04948 1.08857 1.12480 1.13797 1.14477 1.16695 1.19536 1.21010 1.27721 1.34401 1.39857 1.70445 5.82169 5.83003 5.83237 5.84299 5.85610 5.86067 5.86199 5.86484 5.87380 5.88689 5.89112 5.89272 5.89453 5.89779 5.90206 5.90900 5.95340 5.98159 8.68578 8.72592 8.82748 8.84773 8.90493 8.95154 22.17816 22.36761 22.50418 22.52480 22.52724 22.57008 22.61555 22.63579 22.64672 22.65115 22.75200 22.75879 41.48663 217.57575 217.62308 217.73465 217.75974 217.82073 217.87122 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.028877 0.024487 -0.001622 0.008534 0.042062 0.010936 -0.378859 0.453211 0.418870 -0.338186 -0.386503 -0.275135 -0.367224 -0.221887 -0.294992 0.492167 -0.051640 -0.222923 -0.117092 0.279762 0.261870 0.266807 0.368480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.028877 0.024487 -0.001622 0.008534 0.042062 0.010936 -0.010380 0.453211 0.418870 -0.338186 -0.106741 -0.275135 -0.105354 -0.221887 -0.294992 0.492167 -0.051640 0.043884 -0.117092 0.00000 4.31637589e-01 1.98420592e-01 -8.29143033e-01 2.81481334e+02 4.90561816e+00 1.75045945e+02 1.23997121e+01 -9.04331512e+00 1.32310522e+02 -3.1780 -2.3314 0.0003 0.0005 0.0016 4.5290 18.4936 34.5063 40.3336 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 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 18.4844 34.5018 40.3324 77.3587 85.9476 103.2135 124.7865 146.9862 187.7198 193.7249 198.3977 206.5635 232.2405 238.6896 266.6513 281.4868 316.9902 327.4660 331.5766 354.6022 377.0512 446.4799 450.5177 471.2673 501.2224 505.0165 516.9269 531.6011 583.3483 621.8988 649.9327 668.2692 725.9593 735.7181 741.5624 767.7366 805.7168 822.3689 884.9469 910.7645 951.8758 1024.9547 1068.7759 1120.3605 1152.6472 1155.9628 1166.9222 1262.6565 1315.6369 1331.2719 1349.6779 1353.4667 1378.1348 1423.6202 1465.3063 1544.7560 1553.7876 1583.0366 1599.8169 3157.3554 3170.5758 3181.0191 3490.3168 15.9694 18.6472 15.2881 25.6411 23.5098 12.2583 8.6281 22.0572 10.6696 26.7980 25.8114 29.1453 12.5886 8.5793 7.2736 8.6766 17.1270 13.1637 13.6966 8.8633 13.0071 1.1390 5.6166 11.0237 5.5268 8.4214 5.8303 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