Gaussian 09 GINC-KIMIK2022 CBGUSER 000179286 EM64L-G09RevD.01 8-Oct-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 350.07039999999984 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/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:22ClClClClSSC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s2s8;s3s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20006.inp" -scrdir="/scratch/" chk=000179286.chk nprocshared=4 mem=7GB #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 000179286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 12 13 15 15 16 16 17 17 18 11 12 13 14 7 9 8 10 8 11 12 10 15 16 13 14 14 17 19 18 20 18 21 22 1.7081 1.7081 1.7025 1.7025 1.7575 1.7556 1.7575 1.7556 1.4005 1.4009 1.4009 1.3916 1.399 1.399 1.4049 1.4049 1.399 1.3981 1.0915 1.3981 1.0915 1.4009 1.0901 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 5 5 8 6 6 7 5 5 10 6 6 9 1 1 7 2 2 8 3 3 11 4 4 12 9 9 17 10 10 18 15 15 18 16 16 17 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 8 11 11 7 12 12 10 15 15 9 16 16 7 13 13 8 14 14 11 14 14 12 13 13 17 19 19 18 20 20 18 21 21 17 22 22 104.236 104.236 122.5345 117.4131 120.0019 122.5345 117.413 120.0019 122.7466 116.6576 120.5512 122.7465 116.6576 120.5512 122.2202 117.7261 120.0525 122.2202 117.7261 120.0525 120.0051 120.0532 119.9415 120.0051 120.0532 119.9415 119.0891 120.8461 120.0648 119.0891 120.8462 120.0648 120.352 119.764 119.8828 120.352 119.7641 119.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 15 15 5 5 10 10 6 6 9 9 1 1 7 7 2 2 8 8 3 3 11 11 9 9 19 19 10 10 20 20 15 15 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 8 11 10 15 7 12 9 16 6 12 6 12 1 13 1 13 2 14 2 14 6 16 6 16 17 19 17 19 18 20 18 20 3 14 3 14 4 13 4 13 4 12 4 12 18 21 18 21 17 22 17 22 16 22 16 22 34.5344 -148.0556 -34.6282 147.7925 -34.5344 148.0555 34.628 -147.7926 0.0 177.3451 -177.345 0.0001 2.8703 -176.7365 -179.651 0.7422 -2.8702 176.7365 179.651 -0.7422 0.0001 -177.4878 177.488 0.0001 176.6254 -3.3814 -1.0105 178.9827 -176.6255 3.3813 1.0104 -178.9828 -0.187 179.6339 179.4372 -0.7419 0.1865 -179.6342 -179.4377 0.7416 0.0004 179.8211 -179.8204 0.0002 1.0084 -179.3798 -178.9848 0.6269 -1.0083 179.3798 178.9849 -0.627 0.0 179.6114 -179.6113 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46744 LenC2= 8017 LenP2D= 24045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.72D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01231 0.01789 0.01853 0.01896 0.01965 0.02029 0.02035 0.02049 0.02060 0.02060 0.02078 0.02090 0.02094 0.02098 0.02101 0.02108 0.02136 0.02250 0.02505 0.15927 0.15998 0.15998 0.16000 0.19814 0.21992 0.22732 0.22746 0.23070 0.24607 0.24685 0.24982 0.24996 0.25000 0.25000 0.25138 0.25831 0.28655 0.28758 0.29060 0.31747 0.33360 0.34640 0.34677 0.34806 0.34831 0.34929 0.35267 0.35595 0.40074 0.41561 0.41805 0.41872 0.44648 0.45170 0.45580 0.45629 0.45854 0.46022 0.49821 0.53342 RFO step: Lambda=-1.18147012D-06. 1 2 0.00078246 0.00000052 0.00000702 0.00000701 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.41300 3.41300 3.39976 3.39976 3.47068 3.47636 3.47068 3.47636 2.67914 2.67522 2.67522 2.66438 2.67034 2.67034 2.67042 2.67042 2.67598 2.67016 2.06832 2.67016 2.06832 2.67336 2.06884 2.06884 1.74643 1.74643 2.10859 2.08688 2.08668 2.10859 2.08688 2.08668 2.11009 2.07337 2.09923 2.11009 2.07337 2.09923 2.08963 2.08535 2.10807 2.08963 2.08535 2.10807 2.10022 2.09459 2.08838 2.10022 2.09459 2.08838 2.08612 2.09042 2.10664 2.08612 2.09042 2.10664 2.09733 2.08753 2.09824 2.09733 2.08753 2.09824 0.77685 -2.41377 -0.77773 2.39739 -0.77685 2.41377 0.77773 -2.39739 0.00000 3.09257 -3.09257 0.00000 0.04197 -3.08136 3.13516 0.01183 -0.04197 3.08136 -3.13516 -0.01183 0.00000 -3.10756 3.10756 0.00000 3.07409 -0.06386 -0.03419 3.11105 -3.07409 0.06386 0.03419 -3.11105 0.00600 -3.13522 3.12938 -0.01184 -0.00600 3.13522 -3.12938 0.01184 0.00000 -3.14122 3.14122 0.00000 0.03415 -3.12154 -3.11112 0.01637 -0.03415 3.12154 3.11112 -0.01637 0.00000 3.12741 -3.12741 0.00000 -0.00029 -0.00029 -0.00028 -0.00028 -0.00009 -0.00002 -0.00009 -0.00002 0.00019 0.00001 0.00001 0.00027 -0.00003 -0.00003 0.00023 0.00023 -0.00002 0.00007 0.00003 0.00007 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00007 -0.00004 -0.00002 0.00007 -0.00004 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00093 -0.00093 -0.00093 -0.00093 -0.00065 -0.00048 -0.00065 -0.00048 0.00035 0.00007 0.00007 0.00040 -0.00002 -0.00002 0.00021 0.00021 0.00008 0.00002 0.00003 0.00002 0.00003 0.00007 0.00004 0.00004 0.00018 0.00018 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00005 -0.00004 -0.00003 0.00005 -0.00004 0.00018 -0.00011 -0.00006 0.00018 -0.00011 -0.00006 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00002 0.00003 -0.00006 0.00002 0.00003 -0.00006 -0.00024 -0.00010 0.00027 0.00060 0.00024 0.00010 -0.00027 -0.00060 0.00000 0.00014 -0.00014 0.00000 0.00023 -0.00031 0.00038 -0.00016 -0.00023 0.00031 -0.00038 0.00016 0.00000 0.00034 -0.00034 0.00000 -0.00058 0.00015 -0.00025 0.00048 0.00058 -0.00015 0.00025 -0.00048 0.00018 -0.00038 0.00072 0.00016 -0.00018 0.00038 -0.00072 -0.00016 0.00000 -0.00056 0.00056 0.00000 0.00025 0.00007 -0.00049 -0.00066 -0.00025 -0.00007 0.00049 0.00066 0.00000 -0.00017 0.00017 0.00000 -0.00044 -0.00044 -0.00037 -0.00037 -0.00002 0.00015 -0.00002 0.00015 0.00014 -0.00007 -0.00007 0.00028 -0.00011 -0.00011 0.00036 0.00036 -0.00009 0.00012 0.00005 0.00012 0.00005 -0.00008 0.00001 0.00001 -0.00002 -0.00002 -0.00012 0.00004 0.00005 -0.00012 0.00004 0.00005 -0.00017 0.00030 -0.00012 -0.00017 0.00030 -0.00012 -0.00026 0.00029 -0.00005 -0.00026 0.00029 -0.00005 0.00016 -0.00017 0.00000 0.00016 -0.00017 0.00000 0.00024 -0.00019 -0.00005 0.00024 -0.00019 -0.00005 -0.00009 0.00005 0.00004 -0.00009 0.00005 0.00004 0.00038 -0.00052 -0.00034 -0.00041 -0.00038 0.00052 0.00034 0.00041 0.00000 -0.00089 0.00089 0.00000 -0.00038 0.00120 -0.00126 0.00032 0.00038 -0.00120 0.00126 -0.00032 0.00000 -0.00007 0.00007 0.00000 0.00080 -0.00036 0.00074 -0.00042 -0.00080 0.00036 -0.00074 0.00042 -0.00009 0.00127 -0.00167 -0.00032 0.00009 -0.00127 0.00167 0.00032 0.00000 0.00135 -0.00135 0.00000 -0.00074 -0.00068 0.00043 0.00049 0.00074 0.00068 -0.00043 -0.00049 0.00000 0.00006 -0.00006 0.00000 -0.00137 -0.00137 -0.00131 -0.00131 -0.00067 -0.00033 -0.00067 -0.00033 0.00049 0.00000 0.00000 0.00069 -0.00012 -0.00012 0.00057 0.00057 -0.00001 0.00013 0.00008 0.00013 0.00008 -0.00001 0.00005 0.00005 0.00019 0.00019 -0.00009 0.00000 0.00006 -0.00009 0.00000 0.00006 -0.00018 0.00034 -0.00016 -0.00018 0.00034 -0.00016 -0.00008 0.00017 -0.00011 -0.00008 0.00017 -0.00011 0.00011 -0.00016 0.00005 0.00011 -0.00016 0.00005 0.00025 -0.00014 -0.00011 0.00025 -0.00014 -0.00011 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00001 0.00014 -0.00061 -0.00009 0.00019 -0.00014 0.00061 0.00009 -0.00019 0.00000 -0.00075 0.00075 0.00000 -0.00015 0.00090 -0.00089 0.00015 0.00015 -0.00089 0.00089 -0.00015 0.00000 0.00027 -0.00027 0.00000 0.00022 -0.00022 0.00050 0.00006 -0.00022 0.00022 -0.00050 -0.00006 0.00009 0.00089 -0.00095 -0.00015 -0.00009 -0.00089 0.00095 0.00015 0.00000 0.00079 -0.00079 0.00000 -0.00049 -0.00061 -0.00005 -0.00017 0.00049 0.00061 0.00005 0.00017 0.00000 -0.00011 0.00011 0.00000 3.41163 3.41163 3.39846 3.39846 3.47001 3.47603 3.47001 3.47603 2.67964 2.67522 2.67522 2.66507 2.67022 2.67022 2.67099 2.67099 2.67597 2.67029 2.06840 2.67029 2.06840 2.67335 2.06889 2.06889 1.74662 1.74662 2.10850 2.08688 2.08674 2.10850 2.08688 2.08674 2.10991 2.07371 2.09907 2.10991 2.07371 2.09907 2.08954 2.08552 2.10796 2.08954 2.08552 2.10796 2.10033 2.09443 2.08842 2.10033 2.09443 2.08842 2.08637 2.09028 2.10653 2.08637 2.09028 2.10653 2.09726 2.08761 2.09823 2.09726 2.08761 2.09823 0.77699 -2.41437 -0.77782 2.39758 -0.77699 2.41437 0.77782 -2.39758 0.00000 3.09182 -3.09182 0.00000 0.04183 -3.08047 3.13428 0.01198 -0.04183 3.08047 -3.13428 -0.01198 0.00000 -3.10729 3.10729 0.00000 3.07431 -0.06408 -0.03369 3.11111 -3.07431 0.06408 0.03369 -3.11111 0.00610 -3.13433 3.12844 -0.01199 -0.00610 3.13433 -3.12844 0.01199 0.00000 -3.14043 3.14043 0.00000 0.03365 -3.12215 -3.11118 0.01620 -0.03365 3.12215 3.11118 -0.01620 0.00000 3.12729 -3.12729 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000072 0.003339 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222063e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 12 13 15 15 16 16 17 17 18 11 12 13 14 7 9 8 10 8 11 12 10 15 16 13 14 14 17 19 18 20 18 21 22 1.8061 1.8061 1.7991 1.7991 1.8366 1.8396 1.8366 1.8396 1.4177 1.4157 1.4157 1.4099 1.4131 1.4131 1.4131 1.4131 1.4161 1.413 1.0945 1.413 1.0945 1.4147 1.0948 1.0948 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 5 5 8 6 6 7 5 5 10 6 6 9 1 1 7 2 2 8 3 3 11 4 4 12 9 9 17 10 10 18 15 15 18 16 16 17 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 8 11 11 7 12 12 10 15 15 9 16 16 7 13 13 8 14 14 11 14 14 12 13 13 17 19 19 18 20 20 18 21 21 17 22 22 100.0632 100.0632 120.8134 119.5695 119.5579 120.8134 119.5695 119.5579 120.8993 118.7955 120.2771 120.8993 118.7956 120.2771 119.7268 119.4816 120.7834 119.7268 119.4817 120.7834 120.3335 120.0112 119.6553 120.3335 120.0112 119.6553 119.5259 119.7721 120.7016 119.5259 119.7721 120.7016 120.1679 119.6069 120.2203 120.1679 119.6069 120.2203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 7 7 10 10 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 15 15 5 5 10 10 6 6 9 9 1 1 7 7 2 2 8 8 3 3 11 11 9 9 19 19 10 10 20 20 15 15 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 8 11 10 15 7 12 9 16 6 12 6 12 1 13 1 13 2 14 2 14 6 16 6 16 17 19 17 19 18 20 18 20 3 14 3 14 4 13 4 13 4 12 4 12 18 21 18 21 17 22 17 22 16 22 16 44.5103 -138.2986 -44.5608 137.3606 -44.5103 138.2986 44.5608 -137.3606 0.0 177.1914 -177.1914 0.0 2.405 -176.549 179.6316 0.6777 -2.405 176.5489 -179.6316 -0.6777 0.0 -178.0503 178.0502 0.0 176.1322 -3.659 -1.9587 178.25 -176.1322 3.6591 1.9587 -178.25 0.344 -179.6348 179.3005 -0.6784 -0.344 179.6348 -179.3004 0.6784 0.0 -179.9789 179.9789 0.0 1.9565 -178.8512 -178.2542 0.938 -1.9565 178.8512 178.2542 -0.938 0.0 179.1872 -179.1872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.07039999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/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:22ClClClClSSC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s2s8;s3s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.215095 0.000000 3.051242 5.348171 0.000000 5.348171 3.051241 3.104194 0.000000 3.123762 5.496452 5.385031 6.262113 0.000000 5.496452 3.123761 6.262114 5.385030 3.290875 0.000000 2.726118 4.016964 3.995970 4.507240 1.757478 2.774459 0.000000 4.016963 2.726118 4.507240 3.995969 2.774458 1.757479 1.400506 0.000000 4.678139 5.525748 6.658760 6.975589 1.755586 2.767970 2.772782 3.104393 0.000000 5.525749 4.678138 6.975592 6.658758 2.767970 1.755587 3.104394 2.772782 1.391598 0.000000 1.708130 4.508762 2.695270 3.995084 2.705204 4.066611 1.400857 2.426074 4.008233 4.468157 0.000000 4.508762 1.708130 3.995084 2.695270 4.066611 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-0.12720 -2.13046 1.51686 0.52284 1.54239 -0.02389 -2.31766 1.67449 0.17094 -2.48346 -0.01898 -0.04117 0.04895 -0.02807 0.06697 -0.06050 -0.00240 -0.00273 -0.00617 -0.00133 -0.00387 -0.00065 0.01428 0.00769 0.00542 0.00545 -0.01063 -0.00125 -0.08936 0.01961 0.00396 0.01943 0.01227 0.00710 -0.02443 -0.04908 -0.11766 0.01582 0.04624 -0.06773 -0.02259 -0.01317 0.01909 -0.04499 -0.02832 -0.01206 -0.01933 0.00576 -0.00039 0.00467 0.00185 0.00162 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97479 1.00895 1.09628 0.91274 1.80417 1.78225 1.80229 0.22646 0.22837 0.22726 0.95036 0.66999 0.91892 0.90137 0.49690 0.93927 0.74383 1.22402 0.97479 1.00895 1.09628 0.91274 1.80417 1.78225 1.80229 0.22646 0.22837 0.22726 0.95036 0.66999 0.91892 0.90137 0.49690 0.93927 0.74383 1.22402 0.97469 1.00925 1.09515 0.91189 1.78847 1.79893 1.80137 0.22788 0.22692 0.22736 0.74927 0.88368 0.90694 0.60808 0.79532 0.92368 0.74383 1.22402 0.97469 1.00925 1.09515 0.91189 1.78847 1.79893 1.80137 0.22788 0.22692 0.22736 0.74926 0.88369 0.90694 0.60808 0.79533 0.92367 0.74102 1.22736 0.97774 1.00652 1.08272 0.85091 1.78911 1.80141 1.80716 0.21171 0.20983 0.20924 0.59032 0.74800 0.81571 0.21257 0.58259 0.80017 0.74102 1.22736 0.97774 1.00652 1.08272 0.85091 1.78911 1.80141 1.80716 0.21171 0.20983 0.20924 0.59032 0.74799 0.81573 0.21257 0.58256 0.80019 1.17424 0.81389 0.73394 0.61433 0.88187 0.91106 0.85310 -0.03622 -0.11198 0.21671 1.17424 0.81389 0.73394 0.61433 0.88188 0.91106 0.85310 -0.03622 -0.11198 0.21671 1.17428 0.81390 0.74324 0.61071 0.88189 0.91682 0.84312 0.04927 -0.10973 0.20129 1.17428 0.81390 0.74324 0.61071 0.88189 0.91682 0.84312 0.04927 -0.10974 0.20129 1.17426 0.81387 0.73655 0.66979 0.93874 0.81015 0.87744 0.01574 -0.03414 0.23807 1.17426 0.81387 0.73655 0.66979 0.93874 0.81015 0.87744 0.01574 -0.03414 0.23807 1.17426 0.81390 0.73924 0.61304 0.84669 0.90702 0.87563 -0.03138 -0.04448 0.22641 1.17426 0.81390 0.73924 0.61304 0.84669 0.90702 0.87563 -0.03138 -0.04448 0.22641 1.17436 0.81405 0.75484 0.51993 0.89249 0.95168 0.78430 -0.02172 0.20722 0.19784 1.17436 0.81405 0.75484 0.51993 0.89249 0.95168 0.78430 -0.02171 0.20722 0.19784 1.17439 0.81415 0.75733 0.50927 0.91395 0.92441 0.78121 0.12589 0.00187 0.22163 1.17439 0.81415 0.75733 0.50927 0.91395 0.92441 0.78122 0.12589 0.00187 0.22164 0.51463 0.22248 0.51463 0.22248 0.51697 0.24124 0.51697 0.24124 3.1040 0.0000 -0.8608 3.2212 -132.2908 -141.8179 -147.4390 0.0001 -4.7096 0.0003 8.2251 -1.3020 -6.9231 0.0001 -4.7096 0.0003 281.4089 -0.0052 -11.2200 86.5000 -0.0012 -27.1554 57.9370 -0.0019 -7.5959 0.0013 -6445.1371 -2710.0086 -371.6842 0.0312 -208.7276 0.0263 -0.0453 -69.9682 -0.0506 -1509.1989 -1222.7546 -534.3910 -0.0108 -36.1369 0.0081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.07039999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/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:22ClClClClSSC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s2s8;s3s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426536 0.000000 3.210645 5.565467 0.000000 5.565467 3.210646 3.215757 0.000000 3.218379 5.617934 5.592916 6.472289 0.000000 5.617934 3.218379 6.472289 5.592916 3.299322 0.000000 2.793152 4.112526 4.116633 4.637432 1.836604 2.837376 0.000000 4.112526 2.793152 4.637432 4.116633 2.837376 1.836604 1.417742 0.000000 4.706370 5.586669 6.756479 7.084067 1.839611 2.834779 2.817447 3.152288 0.000000 5.586669 4.706369 7.084066 6.756479 2.834780 1.839611 3.152288 2.817447 1.409928 0.000000 1.806083 4.620504 2.793120 4.105129 2.818391 4.150793 1.415664 2.448317 4.035793 4.500643 0.000000 4.620504 1.806083 4.105129 2.793120 4.150793 2.818391 2.448317 1.415664 4.500643 4.035793 2.814443 0.000000 2.787648 4.107482 1.799078 2.791132 4.143725 4.673599 2.459416 2.838371 5.165445 5.355220 1.413126 2.445889 0.000000 4.107481 2.787649 2.791132 1.799078 4.673599 4.143725 2.838371 2.459416 5.355220 5.165445 2.445889 1.413126 1.416069 0.000000 5.368521 6.858511 7.689030 8.260588 2.808075 4.151905 4.021280 4.493301 1.413085 2.448208 5.050255 5.786498 6.236679 6.550610 0.000000 6.858511 5.368520 8.260587 7.689029 4.151905 2.808075 4.493301 4.021280 2.448208 1.413085 5.786497 5.050254 6.550609 6.236679 2.834834 0.000000 6.691549 7.339504 8.802623 9.057342 4.127836 4.659026 5.146298 5.337606 2.441582 2.820624 6.234511 6.546042 7.303810 7.439686 1.412986 2.450901 0.000000 7.339504 6.691548 9.057341 8.802623 4.659026 4.127836 5.337605 5.146298 2.820624 2.441582 6.546042 6.234510 7.439685 7.303809 2.450901 1.412986 1.414682 0.000000 5.087283 7.626331 7.716095 8.700050 2.919834 5.009783 4.333504 5.089260 2.175023 3.436974 5.149416 6.376004 6.431875 6.962896 1.094508 3.929034 2.184876 3.446684 0.000000 7.626330 5.087281 8.700049 7.716094 5.009783 2.919835 5.089260 4.333503 3.436974 2.175023 6.376003 5.149415 6.962895 6.431873 3.929034 1.094508 3.446684 2.184876 5.022999 0.000000 7.369295 8.395264 9.610511 10.022732 4.980028 5.753628 6.097809 6.383680 3.432482 3.915401 7.097061 7.579678 8.197614 8.412179 2.173378 3.443563 1.094783 2.181501 2.512749 4.353794 0.000000 8.395264 7.369294 10.022731 9.610510 5.753628 4.980028 6.383679 6.097808 3.915401 3.432482 7.579678 7.097061 8.412179 8.197613 3.443563 2.173378 2.181501 1.094783 4.353794 2.512749 2.516747 0.000000 0.3660520 0.1808982 0.1300402 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= 219 219 219 219 219 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 46744 LenC2= 7941 LenP2D= 23747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 219 219 219 219 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3094.60731434877 -3094.65323427946 -0.045919930688 -3094.81049155179 -0.157257272333 -3094.82875696636 -0.018265414568 -3094.86149718500 -0.032740218640 -3094.86222214295 -0.000724957951 -3094.86236796847 -0.000145825524 -3094.86238300160 -0.000015033123 -3094.86238370440 -0.000000702807 -3094.86249578676 -0.000112082354 -3094.86249610740 -0.000000320646 -3094.86249593074 0.000000176660 -3094.86249615523 -0.000000224488 -3094.86249616239 -0.000000007155 -3094.86249616257 -0.000000000187 -3094.86249616272 -0.000000000147 -3094.86249616281 -0.000000000085 -3094.86249616265 0.000000000153 -3094.86249616 18 3.086970613548e+03 -1.148992087381e+04 3.228121981370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 939524096 MDV= 548273022 LenX= 548273022 LenY= 548216885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22121730e+00 3.18103002e-07 -3.38650808e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.005134223 0.049417739 0.001082074 0.005133276 -0.049417796 0.001077998 -0.043921198 0.024420065 -0.010040510 -0.043921914 -0.024418346 -0.010042743 0.000972561 0.036817914 0.024578949 0.000971535 -0.036819636 0.024575931 -0.012467295 -0.005063366 -0.005931741 -0.012466764 0.005063880 -0.005931247 0.012185840 -0.002474701 -0.007720919 0.012185900 0.002474689 -0.007720707 -0.005629000 -0.035059565 -0.001801780 -0.005628335 0.035059657 -0.001798922 0.028173494 -0.015678362 0.006634637 0.028173935 0.015677280 0.006635988 0.004966165 0.005911470 -0.003110765 0.004965657 -0.005910683 -0.003111158 0.009710439 0.005277830 -0.002941922 0.009709984 -0.005277375 -0.002941970 -0.001651298 0.002005023 0.000233668 -0.001651375 -0.002005419 0.000233495 0.002526869 0.001863484 -0.000978982 0.002527299 -0.001863781 -0.000979372 0.049417796 0.017453267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3094.89422194937 -3094.89442749210 -0.000205542721 -3094.89442447254 0.000003019561 -3094.89443137277 -0.000006900237 -3094.89443238759 -0.000001014821 -3094.89470865946 -0.000276271866 -3094.89470904447 -0.000000385014 -3094.89470884557 0.000000198902 -3094.89470907715 -0.000000231575 -3094.89470907895 -0.000000001804 -3094.89470907924 -0.000000000293 -3094.89470907920 0.000000000043 -3094.89470907931 -0.000000000107 -3094.89470908 13 3.085314021941e+03 -1.138548555629e+04 3.176979315152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 939524096 MDV= 548273022 LenX= 548273022 LenY= 548216885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -100.732681 -100.732681 -100.731611 -100.731611 -88.128020 -88.128018 -10.010083 -10.009798 -10.008418 -10.008397 -9.987789 -9.987507 -9.968179 -9.967877 -9.937631 -9.937607 -9.933578 -9.933278 -9.211516 -9.211472 -9.210470 -9.210460 -7.728988 -7.728948 -7.038081 -7.038078 -7.036873 -7.036872 -7.023374 -7.023369 -7.022425 -7.022414 -7.022368 -7.022368 -7.021556 -7.021555 -5.752428 -5.752419 -5.747381 -5.747375 -5.737678 -5.737669 -0.879159 -0.834927 -0.831900 -0.812850 -0.789979 -0.784214 -0.750915 -0.744301 -0.704796 -0.699582 -0.670674 -0.643616 -0.587896 -0.572832 -0.569297 -0.539222 -0.503391 -0.491035 -0.464319 -0.441921 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-0.00089 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97513 1.00932 1.09818 0.91831 1.80397 1.78043 1.80264 0.22683 0.22906 0.22749 0.94359 0.63955 0.92024 0.92982 0.53279 0.95611 0.74385 1.22398 0.97513 1.00932 1.09818 0.91831 1.80397 1.78043 1.80264 0.22683 0.22906 0.22749 0.94359 0.63955 0.92024 0.92982 0.53279 0.95611 0.74385 1.22398 0.97509 1.00949 1.09865 0.91548 1.78795 1.79831 1.80074 0.22837 0.22729 0.22765 0.73648 0.87157 0.89589 0.65679 0.82321 0.92207 0.74385 1.22398 0.97509 1.00949 1.09865 0.91548 1.78795 1.79832 1.80074 0.22837 0.22729 0.22765 0.73648 0.87159 0.89588 0.65678 0.82323 0.92206 0.74108 1.22728 0.97879 1.00626 1.08876 0.87272 1.78765 1.80217 1.80469 0.21233 0.21001 0.20996 0.56523 0.75254 0.77914 0.23508 0.64158 0.76791 0.74108 1.22728 0.97879 1.00626 1.08876 0.87272 1.78765 1.80217 1.80469 0.21233 0.21001 0.20996 0.56523 0.75252 0.77916 0.23508 0.64155 0.76794 1.17437 0.81392 0.73447 0.62095 0.85855 0.89254 0.83221 0.00266 -0.05492 0.20429 1.17437 0.81392 0.73447 0.62094 0.85855 0.89254 0.83222 0.00265 -0.05492 0.20428 1.17442 0.81393 0.74234 0.62313 0.85097 0.89793 0.82775 0.08636 -0.07480 0.18890 1.17442 0.81393 0.74234 0.62313 0.85097 0.89793 0.82775 0.08636 -0.07480 0.18890 1.17441 0.81391 0.73453 0.71687 0.92057 0.77410 0.86099 -0.04357 -0.02282 0.21617 1.17441 0.81391 0.73453 0.71687 0.92057 0.77410 0.86099 -0.04357 -0.02282 0.21617 1.17439 0.81396 0.73471 0.67320 0.82099 0.88362 0.85681 -0.01380 -0.06514 0.20993 1.17439 0.81396 0.73471 0.67320 0.82098 0.88363 0.85681 -0.01380 -0.06514 0.20993 1.17440 0.81407 0.75644 0.53057 0.87231 0.94976 0.78744 -0.01431 0.20450 0.17491 1.17440 0.81407 0.75644 0.53057 0.87231 0.94976 0.78743 -0.01431 0.20450 0.17491 1.17442 0.81417 0.75789 0.52121 0.89293 0.91809 0.79115 0.13570 0.00248 0.21249 1.17442 0.81417 0.75789 0.52121 0.89293 0.91809 0.79116 0.13570 0.00247 0.21250 0.51255 0.22595 0.51255 0.22595 0.51417 0.24558 0.51417 0.24558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl S S C C C C C C C C C C C C H H H H 0.038706 0.038706 0.057104 0.057104 0.316848 0.316848 -0.079023 -0.079023 -0.130926 -0.130926 -0.145152 -0.145152 -0.088668 -0.088668 -0.250093 -0.250093 -0.220538 -0.220538 0.261495 0.261495 0.240248 0.240248 0.00000 1.44220496e+00 1.41937120e-06 -4.07655052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6657 0.0000 -1.0362 3.8093 -132.7423 -142.7071 -148.0056 0.0002 -6.1955 0.0003 8.4093 -1.5554 -6.8539 0.0002 -6.1955 0.0003 277.6720 -0.0047 -26.0496 88.5000 -0.0005 -37.9061 59.2916 -0.0016 -11.5031 0.0014 -6409.8790 -2847.0260 -570.0464 0.0353 -338.1092 0.0290 -0.0421 -182.7479 -0.0465 -1526.8430 -1223.8160 -586.2081 -0.0104 -71.1284 0.0088 0 -3094.8947091 6.503E-9 1.538E-4 6.2521436,-1.1564056,-5.095738,0.0001311,-4.6061767,0.0002053 C01 [X(C12H4Cl4S2)] 1.442205 0.0000014 -0.4076551 @ 0.000027558 -0.000293304 0.000020127 0.000027568 0.000293298 0.000020158 0.000211026 -0.000163159 0.000088804 0.000211033 0.000163144 0.000088820 -0.000070851 -0.000079889 -0.000021493 -0.000070848 0.000079883 -0.000021483 0.000085408 0.000228316 0.000027608 0.000085398 -0.000228313 0.000027584 -0.000014135 0.000388034 -0.000015193 -0.000014141 -0.000388022 -0.000015222 0.000139351 0.000424065 0.000039320 0.000139346 -0.000424073 0.000039289 -0.000391063 0.000018886 -0.000133431 -0.000391072 -0.000018872 -0.000133433 -0.000038919 -0.000104387 0.000047533 -0.000038912 0.000104387 0.000047546 0.000051253 0.000009871 -0.000029323 0.000051246 -0.000009867 -0.000029325 -0.000008598 0.000030240 -0.000002812 -0.000008597 -0.000030241 -0.000002810 0.000008973 0.000006909 -0.000021133 0.000008977 -0.000006908 -0.000021131 350.07039999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/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:22ClClClClSSC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s2s8;s3s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000179286 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.07039999999984 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/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:22ClClClClSSC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s2s8;s3s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18000.inp" -scrdir="/scratch/" chk=000179286-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 000179286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000153 0.005078 0.001954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.549857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2028.2974987652 236 520 236 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.07039999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/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:22ClClClClSSC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s2s8;s3s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426536 0.000000 3.210646 5.565467 0.000000 5.565466 3.210646 3.215756 0.000000 3.218380 5.617933 5.592917 6.472290 0.000000 5.617934 3.218379 6.472290 5.592917 3.299322 0.000000 2.793152 4.112525 4.116633 4.637432 1.836605 2.837376 0.000000 4.112526 2.793151 4.637432 4.116632 2.837376 1.836605 1.417742 0.000000 4.706370 5.586669 6.756480 7.084067 1.839610 2.834780 2.817447 3.152289 0.000000 5.586669 4.706370 7.084067 6.756480 2.834779 1.839611 3.152288 2.817447 1.409928 0.000000 1.806082 4.620504 2.793120 4.105129 2.818392 4.150794 1.415664 2.448318 4.035794 4.500644 0.000000 4.620503 1.806083 4.105129 2.793121 4.150792 2.818391 2.448317 1.415663 4.500643 4.035793 2.814443 0.000000 2.787649 4.107481 1.799078 2.791131 4.143726 4.673600 2.459416 2.838371 5.165446 5.355220 1.413126 2.445888 0.000000 4.107482 2.787648 2.791132 1.799078 4.673600 4.143726 2.838371 2.459416 5.355220 5.165445 2.445889 1.413126 1.416069 0.000000 5.368521 6.858511 7.689031 8.260588 2.808075 4.151905 4.021281 4.493302 1.413085 2.448207 5.050256 5.786497 6.236680 6.550610 0.000000 6.858511 5.368521 8.260588 7.689029 4.151904 2.808075 4.493301 4.021280 2.448208 1.413085 5.786497 5.050254 6.550609 6.236679 2.834833 0.000000 6.691548 7.339504 8.802623 9.057342 4.127835 4.659026 5.146298 5.337606 2.441581 2.820624 6.234511 6.546041 7.303809 7.439685 1.412985 2.450901 0.000000 7.339504 6.691548 9.057342 8.802623 4.659025 4.127836 5.337606 5.146298 2.820624 2.441581 6.546042 6.234510 7.439685 7.303809 2.450900 1.412985 1.414682 0.000000 5.087282 7.626331 7.716095 8.700050 2.919834 5.009783 4.333504 5.089260 2.175022 3.436974 5.149416 6.376003 6.431874 6.962896 1.094508 3.929034 2.184876 3.446684 0.000000 7.626330 5.087281 8.700049 7.716094 5.009783 2.919834 5.089260 4.333503 3.436975 2.175023 6.376004 5.149415 6.962895 6.431874 3.929035 1.094508 3.446684 2.184877 5.022999 0.000000 7.369294 8.395264 9.610511 10.022732 4.980028 5.753628 6.097809 6.383680 3.432482 3.915401 7.097062 7.579678 8.197614 8.412180 2.173377 3.443563 1.094783 2.181500 2.512750 4.353795 0.000000 8.395264 7.369294 10.022732 9.610511 5.753628 4.980029 6.383680 6.097809 3.915401 3.432482 7.579678 7.097061 8.412179 8.197614 3.443563 2.173378 2.181501 1.094783 4.353794 2.512750 2.516746 0.000000 C12H4Cl4S2 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 0 350.07039999999984 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/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:22ClClClClSSC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s7;s2s8;s3s11;s4s12s13;s9;s10;s15;s16s17;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3660521 0.1808982 0.1300402 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= 46744 LenC2= 7941 LenP2D= 23747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 219 219 219 219 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3094.67863382230 -3094.69755084212 -0.018917019816 -3094.82586548649 -0.128314644370 -3094.85893181371 -0.033066327220 -3094.89327212821 -0.034340314500 -3094.89417999788 -0.000907869675 -3094.89441127008 -0.000231272199 -3094.89445130866 -0.000040038582 -3094.89445283960 -0.000001530940 -3094.89445338097 -0.000000541367 -3094.89473904008 -0.000285659113 -3094.89473943810 -0.000000398017 -3094.89473927728 0.000000160817 -3094.89473947780 -0.000000200514 -3094.89473948114 -0.000000003347 -3094.89473948168 -0.000000000537 -3094.89473948182 -0.000000000136 -3094.89473948182 -0.000000000007 -3094.89473948 18 3.085313999286e+03 -1.138548567422e+04 3.176979436691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907359. IVT= 188890 IEndB= 188890 NGot= 939524096 MDV= 548272646 LenX= 548272646 LenY= 548216509 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397725527. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.89D-14 1.45D-09 XBig12= 6.19D+02 1.31D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.89D-14 1.45D-09 XBig12= 1.11D+02 1.90D+00. 66 vectors produced by pass 2 Test12= 1.89D-14 1.45D-09 XBig12= 1.44D+00 2.13D-01. 66 vectors produced by pass 3 Test12= 1.89D-14 1.45D-09 XBig12= 3.41D-03 7.15D-03. 64 vectors produced by pass 4 Test12= 1.89D-14 1.45D-09 XBig12= 2.14D-06 2.48D-04. 30 vectors produced by pass 5 Test12= 1.89D-14 1.45D-09 XBig12= 4.94D-10 2.14D-06. 3 vectors produced by pass 6 Test12= 1.89D-14 1.45D-09 XBig12= 1.09D-13 4.12D-08. 2 vectors produced by pass 7 Test12= 1.89D-14 1.45D-09 XBig12= 7.77D-16 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 363 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.000 0.000 225.939 10.344 0.000 97.098 521.421 0.000 497.595 13.300 0.000 175.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1574.100S Sun Oct 8 01:34:21 2017 -100.73268 -100.73268 -100.73161 -100.73161 -88.12803 -88.12802 -10.01008 -10.00980 -10.00841 -10.00839 -9.98779 -9.98751 -9.96819 -9.96789 -9.93763 -9.93760 -9.93358 -9.93328 -9.21151 -9.21147 -9.21047 -9.21046 -7.72899 -7.72895 -7.03808 -7.03807 -7.03687 -7.03687 -7.02337 -7.02336 -7.02242 -7.02241 -7.02237 -7.02236 -7.02155 -7.02155 -5.75243 -5.75243 -5.74739 -5.74738 -5.73768 -5.73767 -0.87916 -0.83493 -0.83190 -0.81285 -0.78998 -0.78421 -0.75091 -0.74430 -0.70479 -0.69958 -0.67067 -0.64362 -0.58789 -0.57283 -0.56930 -0.53922 -0.50339 -0.49103 -0.46432 -0.44192 -0.43908 -0.42607 -0.41848 -0.41558 -0.41200 -0.39432 -0.39232 -0.37586 -0.35635 -0.35066 -0.34817 -0.34117 -0.32700 -0.31831 -0.30975 -0.30655 -0.30275 -0.30049 -0.28823 -0.27618 -0.27450 -0.26439 -0.25135 -0.24682 -0.22362 -0.21264 -0.09963 -0.08692 -0.08247 -0.06870 -0.06663 -0.04148 -0.03269 -0.02032 -0.00532 0.00991 0.02472 0.04313 0.06090 0.07363 0.10967 0.11486 0.12411 0.13512 0.17351 0.18511 0.19784 0.20125 0.21701 0.21888 0.23691 0.24643 0.25413 0.25968 0.30297 0.30430 0.30581 0.31490 0.31930 0.32201 0.33243 0.33261 0.33789 0.34178 0.34267 0.34641 0.34881 0.36690 0.37284 0.37649 0.38445 0.38459 0.38536 0.38685 0.39695 0.40371 0.42721 0.43290 0.45057 0.46034 0.46723 0.48603 0.48748 0.49306 0.50284 0.51954 0.53512 0.54095 0.56024 0.58160 0.58689 0.58848 0.59242 0.60046 0.63854 0.64513 0.65181 0.65874 0.65878 0.67307 0.69347 0.69365 0.71073 0.71809 0.75357 0.77032 0.77895 0.79164 0.79509 0.80082 0.82041 0.84363 0.86889 0.88832 0.90410 0.90682 0.93708 0.94550 0.97487 0.99065 1.00544 1.02302 1.09305 1.10447 1.11537 1.14326 1.18777 1.19876 1.20671 1.25594 1.28943 1.44209 5.08531 5.10026 5.13054 5.18769 5.18826 5.25666 5.81624 5.82154 5.84706 5.85440 5.85897 5.86722 5.88194 5.88409 5.89338 5.90456 5.92029 5.98517 7.38584 7.58059 8.66181 8.82462 8.89638 8.94461 22.18977 22.26582 22.49494 22.50644 22.52488 22.54554 22.62368 22.62960 22.63616 22.64880 22.75410 22.77431 191.64528 191.86179 217.54065 217.73140 217.81328 217.85936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl S S C C C C C C C C C C C C H H H H 0.038662 0.038662 0.057100 0.057101 0.317034 0.317034 -0.079113 -0.079112 -0.131171 -0.131170 -0.145006 -0.145005 -0.088709 -0.088711 -0.249978 -0.249979 -0.220548 -0.220547 0.261477 0.261477 0.240251 0.240251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl S S C C C C C C C C C C C C 0.038662 0.038662 0.057100 0.057101 0.317034 0.317034 -0.079113 -0.079112 -0.131171 -0.131170 -0.145006 -0.145005 -0.088709 -0.088711 0.011499 0.011498 0.019703 0.019703 0.00000 1.41043380e+00 -1.34013985e-06 5.06482518e-01 2.98999755e+02 -1.38724654e-05 2.25938893e+02 1.03440655e+01 1.91095582e-05 9.70976360e+01 -2.8319 -0.0021 -0.0020 0.0009 4.7699 5.4164 35.0602 45.4828 65.9768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0602 45.4635 65.9763 80.0213 115.4573 162.5219 168.4296 193.3344 205.4715 215.4886 221.7308 251.4996 262.9293 302.0590 325.0439 326.7551 328.7637 377.5079 379.7290 429.7721 439.7577 456.0412 507.2625 581.1873 588.4788 601.1235 620.0142 637.4086 646.8640 701.3103 719.3983 737.8143 760.7474 810.7856 811.9567 869.0485 949.3033 989.6411 999.4192 1025.1789 1025.4340 1103.0095 1122.5067 1172.3229 1174.5672 1250.8878 1297.9343 1306.9038 1337.2740 1374.7138 1414.9839 1440.3712 1509.6651 1520.8841 1575.8366 1579.5627 3140.3012 3149.7937 3160.8866 3175.3075 9.6497 11.0867 21.3135 27.6457 4.5945 11.7297 18.1063 22.7211 33.0915 24.2534 10.8282 10.5863 8.0516 18.9360 13.2553 19.7512 18.3457 24.2625 8.7471 9.6961 5.2261 6.3492 4.3134 12.2307 12.0222 11.5819 15.5616 12.6807 6.7439 5.4689 6.6354 9.8828 1.2137 12.8623 12.8564 1.3334 1.3758 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