Gaussian 09 GINC-KIMIK2063 CBGUSER 000177594 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 237.01849999999985 0 1 AuxInfo=1/0/N:14,12,6,7,13,15,11,10,8,9,2,1,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4126.inp" -scrdir="/scratch/" chk=000177594.chk nprocshared=4 mem=3GB #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 000177594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 10 10 11 12 12 13 13 14 14 11 15 8 9 8 9 10 7 8 16 17 9 18 19 11 12 13 14 20 15 21 15 22 1.7278 1.7208 1.2237 1.2238 1.3894 1.3892 1.4327 1.5107 1.5009 1.0947 1.0931 1.501 1.0947 1.0932 1.3949 1.3948 1.3949 1.3949 1.0871 1.3949 1.0881 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 8 9 7 7 7 8 8 16 6 6 6 9 9 18 3 3 5 4 4 5 5 5 11 1 1 10 10 10 14 11 11 15 12 12 15 2 2 13 5 5 5 6 6 6 6 6 6 7 7 7 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 9 10 10 8 16 17 16 17 17 9 18 19 18 19 19 5 6 6 5 7 7 11 12 12 10 13 13 14 20 20 15 21 21 15 22 22 13 14 14 111.8716 124.0604 124.068 104.2173 111.5088 111.7391 108.7071 111.0169 109.5257 104.2135 111.5117 111.754 108.6905 111.0204 109.524 129.9524 122.1715 107.8756 129.9628 122.1593 107.8773 121.4419 118.5516 120.0066 121.5104 118.4896 120.0 119.9923 120.8864 119.1206 119.996 120.1191 119.885 120.0064 119.1975 120.796 119.9936 120.0076 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 1 1 10 10 10 10 20 20 11 11 21 21 12 12 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 6 3 6 4 7 4 7 11 12 11 12 9 18 19 9 18 19 9 18 19 3 5 3 5 3 5 4 5 4 5 4 5 1 13 1 13 14 20 14 20 15 21 15 21 15 22 15 22 2 14 2 14 2 13 2 13 -173.2278 6.5208 6.7919 -173.4596 -173.1917 6.5464 6.7887 -173.4732 -120.0399 59.9967 59.9821 -119.9814 19.6007 -97.4746 139.5658 -97.4949 145.4298 22.4702 139.5562 22.4809 -100.4787 163.2352 -16.5371 -77.7446 102.4831 42.794 -136.9783 163.2114 -16.5516 -77.775 102.4621 42.7528 -137.0101 -0.0441 -179.9629 179.9187 0.0 179.9574 0.2635 -0.0066 -179.7005 -179.9172 0.0466 0.004 179.9678 0.0092 -179.9111 179.7085 -0.2118 179.9351 -0.0013 -0.0288 -179.9653 -179.9417 -0.0052 -0.0227 179.9137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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= 6328 NPrTT= 31709 LenC2= 5651 LenP2D= 18789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.89D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.01247 0.01254 0.01675 0.01889 0.02040 0.02155 0.02157 0.02157 0.02157 0.02158 0.02167 0.02195 0.02864 0.03292 0.04126 0.04920 0.05532 0.05842 0.08728 0.08787 0.09532 0.11408 0.15783 0.15968 0.16005 0.18796 0.22271 0.22652 0.23123 0.24485 0.24824 0.24966 0.25005 0.25016 0.25150 0.27080 0.29104 0.30950 0.31380 0.33076 0.33690 0.34185 0.34299 0.34459 0.34513 0.35071 0.35154 0.35271 0.40753 0.42273 0.42370 0.43223 0.45489 0.46488 0.46513 0.46985 0.48707 0.93011 0.94930 RFO step: Lambda=-3.42053806D-07. 1 2 0.00097987 0.00000053 0.00001633 0.00001632 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.42534 3.43349 2.36067 2.35661 2.69926 2.70668 2.70905 2.92015 2.89408 2.08597 2.08420 2.89215 2.08636 2.08342 2.67522 2.67151 2.66016 2.66350 2.06688 2.66108 2.06434 2.66153 2.06505 1.97193 2.15500 2.15621 1.84778 1.97239 1.98187 1.89543 1.89779 1.86636 1.84765 1.96784 1.98578 1.88843 1.90376 1.86794 2.17797 2.22776 1.87740 2.17617 2.23193 1.87508 2.11727 2.09352 2.07234 2.09835 2.06387 2.12071 2.11171 2.07550 2.09597 2.06055 2.10657 2.11602 2.06879 2.10805 2.10634 2.06960 2.08162 2.13195 3.10752 -0.02346 -0.02372 3.12848 -3.06286 0.07547 0.06838 -3.07648 -1.97420 1.15517 1.17883 -1.97499 0.07964 -1.98183 2.16999 -1.99294 2.22877 0.09741 2.16046 0.09898 -2.03238 3.11498 -0.03761 -1.04534 2.08525 0.97957 -2.17303 3.04383 -0.09436 -1.12570 2.01929 0.90050 -2.23769 0.04031 -3.12622 -3.08920 0.02745 3.14003 -0.00481 -0.01347 3.12488 3.09756 -0.03287 -0.01957 3.13319 -0.00754 3.13969 3.13733 0.00138 -3.13808 -0.00246 -0.00771 3.12791 -3.13181 0.01580 0.00415 -3.13143 0.00002 0.00005 0.00004 0.00015 0.00029 0.00003 -0.00003 0.00004 -0.00004 0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00006 0.00000 -0.00001 -0.00003 0.00004 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00009 0.00014 -0.00005 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00009 0.00008 0.00020 0.00024 0.00052 0.00015 0.00002 0.00005 0.00014 0.00021 -0.00005 0.00021 0.00008 0.00003 0.00007 0.00004 0.00006 -0.00005 0.00003 -0.00005 0.00006 0.00016 0.00003 0.00005 -0.00014 0.00009 0.00000 -0.00038 0.00024 -0.00028 0.00033 0.00007 -0.00003 -0.00014 0.00003 -0.00014 0.00012 0.00014 -0.00043 0.00064 -0.00022 -0.00034 0.00051 -0.00017 -0.00010 0.00009 0.00001 0.00003 0.00007 -0.00011 0.00007 -0.00021 0.00014 0.00010 -0.00016 0.00006 -0.00006 0.00014 -0.00008 -0.00004 0.00007 -0.00002 -0.00067 0.00024 -0.00040 0.00051 -0.00003 0.00015 -0.00030 -0.00013 -0.00071 -0.00069 -0.00041 -0.00039 0.00063 0.00087 0.00077 0.00116 0.00141 0.00131 0.00118 0.00143 0.00133 0.00043 -0.00053 -0.00015 -0.00111 -0.00005 -0.00101 -0.00029 -0.00048 -0.00053 -0.00072 -0.00038 -0.00057 0.00080 0.00047 0.00079 0.00045 -0.00024 -0.00037 -0.00022 -0.00035 -0.00061 -0.00059 -0.00028 -0.00026 -0.00016 -0.00014 -0.00003 0.00000 -0.00006 -0.00012 -0.00009 -0.00014 0.00028 0.00034 0.00026 0.00031 -0.00001 0.00009 -0.00011 -0.00001 0.00038 -0.00005 -0.00009 0.00005 -0.00026 -0.00002 -0.00002 -0.00014 0.00000 -0.00005 0.00002 0.00004 0.00003 -0.00007 -0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00007 0.00010 0.00007 -0.00002 -0.00008 -0.00004 0.00009 -0.00001 0.00006 0.00009 -0.00016 0.00000 0.00003 -0.00001 -0.00010 0.00017 -0.00006 0.00011 -0.00010 -0.00001 0.00007 -0.00006 -0.00001 0.00009 -0.00008 -0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00004 0.00001 0.00006 -0.00007 0.00003 -0.00003 0.00001 -0.00018 -0.00050 0.00020 -0.00012 0.00030 0.00012 -0.00008 -0.00026 -0.00098 -0.00089 -0.00056 -0.00047 -0.00057 -0.00066 -0.00059 -0.00055 -0.00064 -0.00057 -0.00046 -0.00055 -0.00048 0.00033 0.00066 0.00032 0.00065 0.00034 0.00066 0.00012 0.00030 0.00026 0.00044 0.00026 0.00044 0.00037 0.00006 0.00028 -0.00003 -0.00028 -0.00006 -0.00019 0.00003 -0.00015 -0.00023 0.00015 0.00007 0.00027 0.00008 0.00005 -0.00014 -0.00019 -0.00007 -0.00011 0.00002 -0.00001 -0.00014 0.00018 0.00005 0.00007 0.00017 0.00009 0.00024 0.00088 0.00009 -0.00007 0.00012 -0.00012 0.00018 -0.00007 0.00008 0.00008 -0.00002 0.00009 0.00008 0.00010 -0.00013 0.00002 -0.00011 0.00006 0.00018 0.00002 0.00006 -0.00024 0.00017 0.00016 -0.00041 0.00015 -0.00035 0.00039 0.00007 0.00013 -0.00006 -0.00016 -0.00017 0.00012 0.00014 -0.00055 0.00079 -0.00024 -0.00026 0.00038 -0.00012 -0.00003 0.00003 0.00000 0.00012 0.00000 -0.00013 0.00008 -0.00027 0.00019 0.00011 -0.00021 0.00010 -0.00006 0.00020 -0.00015 -0.00002 0.00003 -0.00002 -0.00086 -0.00026 -0.00020 0.00040 0.00027 0.00027 -0.00039 -0.00038 -0.00169 -0.00158 -0.00097 -0.00086 0.00005 0.00020 0.00019 0.00060 0.00076 0.00074 0.00072 0.00088 0.00086 0.00076 0.00012 0.00017 -0.00046 0.00028 -0.00036 -0.00018 -0.00018 -0.00027 -0.00027 -0.00013 -0.00013 0.00117 0.00052 0.00106 0.00042 -0.00051 -0.00043 -0.00041 -0.00033 -0.00076 -0.00082 -0.00013 -0.00019 0.00011 -0.00006 0.00003 -0.00014 -0.00026 -0.00019 -0.00020 -0.00012 0.00027 0.00019 0.00044 0.00037 3.42542 3.43366 2.36077 2.35685 2.70015 2.70677 2.70897 2.92026 2.89396 2.08615 2.08413 2.89223 2.08643 2.08340 2.67531 2.67159 2.66025 2.66337 2.06691 2.66097 2.06439 2.66170 2.06507 1.97199 2.15477 2.15638 1.84793 1.97198 1.98202 1.89508 1.89818 1.86642 1.84778 1.96778 1.98562 1.88827 1.90388 1.86808 2.17742 2.22854 1.87716 2.17591 2.23231 1.87496 2.11724 2.09355 2.07234 2.09847 2.06387 2.12058 2.11179 2.07523 2.09616 2.06066 2.10636 2.11612 2.06873 2.10825 2.10619 2.06959 2.08165 2.13193 3.10667 -0.02372 -0.02392 3.12888 -3.06259 0.07574 0.06799 -3.07687 -1.97589 1.15359 1.17786 -1.97585 0.07969 -1.98163 2.17018 -1.99234 2.22953 0.09815 2.16118 0.09986 -2.03152 3.11574 -0.03749 -1.04517 2.08479 0.97985 -2.17339 3.04365 -0.09454 -1.12597 2.01902 0.90037 -2.23782 0.04148 -3.12569 -3.08814 0.02787 3.13951 -0.00524 -0.01388 3.12455 3.09681 -0.03369 -0.01970 3.13299 -0.00743 3.13963 3.13736 0.00124 -3.13833 -0.00264 -0.00791 3.12778 -3.13154 0.01599 0.00459 -3.13106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000039 0.003747 0.000980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.096280e-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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 10 10 11 12 12 13 13 14 14 11 15 8 9 8 9 10 7 8 16 17 9 18 19 11 12 13 14 20 15 21 15 22 1.8126 1.8169 1.2492 1.2471 1.4284 1.4323 1.4336 1.5453 1.5315 1.1038 1.1029 1.5305 1.1041 1.1025 1.4157 1.4137 1.4077 1.4095 1.0937 1.4082 1.0924 1.4084 1.0928 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 8 9 7 7 7 8 8 16 6 6 6 9 9 18 3 3 5 4 4 5 5 5 11 1 1 10 10 10 14 11 11 15 12 12 15 2 2 13 5 5 5 6 6 6 6 6 6 7 7 7 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 9 10 10 8 16 17 16 17 17 9 18 19 18 19 19 5 6 6 5 7 7 11 12 12 10 13 13 14 20 20 15 21 21 15 22 22 13 14 14 112.9832 123.4725 123.5415 105.8698 113.0097 113.5528 108.6001 108.7352 106.9344 105.8626 112.7488 113.7766 108.1993 109.0775 107.0253 124.7885 127.6411 107.5673 124.6852 127.8802 107.4344 121.3104 119.9498 118.7362 120.2266 118.2511 121.5075 120.9919 118.9176 120.0903 118.0606 120.6975 121.2388 118.5328 120.7821 120.6843 118.5796 119.2678 122.1517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 9 9 10 10 8 8 10 10 8 8 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 1 1 10 10 10 10 20 20 11 11 21 21 12 12 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 6 3 6 4 7 4 7 11 12 11 12 9 18 19 9 18 19 9 18 19 3 5 3 5 3 5 4 5 4 5 4 5 1 13 1 13 14 20 14 20 15 21 15 21 15 22 15 22 2 14 2 14 2 13 2 178.0481 -1.3442 -1.3589 179.2488 -175.4887 4.3242 3.9177 -176.2694 -113.1132 66.1866 67.5418 -113.1584 4.5633 -113.5504 124.3312 -114.187 127.6994 5.581 123.7851 5.6714 -116.447 178.4753 -2.155 -59.8937 119.476 56.1251 -124.5052 174.3985 -5.4066 -64.4978 115.6971 51.5949 -128.2102 2.3097 -179.119 -176.9984 1.573 179.9104 -0.2755 -0.7719 179.0422 177.4773 -1.883 -1.1214 179.5183 -0.4322 179.891 179.7559 0.0791 -179.7985 -0.1408 -0.4418 179.2159 -179.4394 0.9052 0.2378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.01849999999985 AuxInfo=1/0/N:14,12,6,7,13,15,11,10,8,9,2,1,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379359 0.000000 4.690915 6.783112 0.000000 3.217367 6.816445 4.652566 0.000000 3.055570 5.942824 2.368792 2.368795 0.000000 4.864850 8.182543 2.388716 3.534092 2.337359 0.000000 4.254278 8.196166 3.534114 2.388729 2.337314 1.510666 0.000000 4.068562 6.809716 1.223673 3.492111 1.389362 1.500914 2.376677 0.000000 3.203358 6.827633 3.491996 1.223754 1.389177 2.376688 1.501005 2.301771 0.000000 2.729514 4.510453 2.990559 2.990747 1.432715 3.722078 3.722097 2.492528 2.492452 0.000000 1.727804 3.999789 4.020446 3.329767 2.466430 4.724155 4.459918 3.570308 3.163089 1.394876 0.000000 4.019926 3.999971 3.283704 4.000749 2.430703 4.405585 4.680430 3.113758 3.537593 1.394789 2.416001 0.000000 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97477 1.00917 1.09215 0.92564 1.79959 1.79123 1.79769 0.22699 0.22785 0.22747 0.88955 0.78149 0.86183 0.85297 0.69964 0.83960 0.74382 1.22404 0.97444 1.00982 1.09032 0.92220 1.78270 1.80336 1.80275 0.22825 0.22695 0.22725 0.67633 0.93490 0.92431 0.50733 0.94763 0.95236 1.13248 0.85918 0.97695 0.83819 1.31882 1.06393 1.01228 0.40219 0.25176 0.30675 1.13249 0.85917 0.97738 0.83873 1.32055 1.06086 1.01266 0.40001 0.24929 0.30498 1.15915 0.83089 0.82402 0.72968 0.97902 1.03282 1.11153 0.12513 0.14059 0.36362 1.17415 0.81420 0.72701 0.62227 0.89210 0.88936 0.94803 0.13178 0.07501 0.25525 1.17415 0.81420 0.72682 0.62268 0.89348 0.88728 0.94904 0.13214 0.07265 0.25373 1.17450 0.81405 0.79712 0.22140 0.91436 0.83244 0.76641 0.12214 0.10236 0.12625 1.17449 0.81405 0.79692 0.22197 0.91304 0.83253 0.76717 0.11384 0.09922 0.12860 1.17426 0.81401 0.75922 0.24651 0.80311 0.92622 0.88420 -0.15285 -0.16554 0.00769 1.17434 0.81382 0.74603 0.68454 0.93366 0.83757 0.83517 0.10763 0.04802 0.16701 1.17435 0.81400 0.75809 0.52168 0.93401 0.88656 0.81180 0.06338 0.15378 0.20002 1.17431 0.81401 0.75016 0.50603 0.90880 0.89650 0.83817 -0.00039 0.12494 0.17161 1.17433 0.81407 0.75257 0.51232 0.92299 0.88769 0.82730 0.01274 0.12573 0.17619 1.17436 0.81398 0.75397 0.62066 0.80553 0.92474 0.87202 -0.06993 0.09635 0.18371 0.51126 0.22121 0.51138 0.22158 0.51068 0.21678 0.51163 0.22343 0.51418 0.22456 0.51004 0.21087 0.51413 0.22301 1.6668 0.9425 -0.7001 2.0388 -86.9691 -108.2514 -101.4414 0.4964 -0.2695 -12.2634 11.9183 -9.3641 -2.5541 0.4964 -0.2695 -12.2634 159.8653 35.4670 -24.0611 6.9907 11.0073 -6.9849 30.0127 16.2161 -14.0189 -6.6741 -3832.9024 -1071.1318 -452.2122 26.9947 -17.1369 -5.4440 6.3809 -6.1224 57.4273 -824.6668 -718.6867 -252.9136 -21.0131 2.4303 2.1662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:14,12,6,7,13,15,11,10,8,9,2,1,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.537632 0.000000 4.591153 6.810108 0.000000 3.416989 6.804838 4.701898 0.000000 3.092566 6.060690 2.374229 2.374786 0.000000 4.762963 8.358358 2.498546 3.671653 2.388775 0.000000 4.372321 8.355183 3.675491 2.498250 2.389016 1.545276 0.000000 4.018187 6.953796 1.249214 3.571803 1.428389 1.531480 2.455115 0.000000 3.356584 6.952765 3.575954 1.247063 1.432314 2.454187 1.530460 2.385269 0.000000 2.805938 4.627182 2.936824 2.939941 1.433565 3.773944 3.773588 2.520745 2.525018 0.000000 1.812614 4.085806 3.937553 3.350813 2.483650 4.729961 4.555517 3.571852 3.248140 1.415665 0.000000 4.112681 4.097705 3.274997 3.903745 2.465201 4.553578 4.733690 3.210878 3.558811 1.413700 2.434551 0.000000 2.771769 2.780671 4.960771 4.491117 3.777396 6.071718 5.931628 4.808447 4.564356 2.463462 1.407693 2.831487 0.000000 4.631951 2.790521 4.436208 4.928134 3.762479 5.930682 6.072219 4.537469 4.795274 2.457059 2.820319 1.409463 2.465261 0.000000 4.078205 1.816926 5.139509 5.142376 4.243795 6.550258 6.549387 5.171115 5.174327 2.810280 2.414444 2.422118 1.408183 1.408419 0.000000 5.788952 8.929093 2.835250 4.338858 3.115891 1.103848 2.222582 2.154607 3.187742 4.432721 5.558096 4.940545 6.839145 6.338466 7.142342 0.000000 4.969903 8.952797 2.816550 4.448283 3.150333 1.102909 2.228530 2.155664 3.259689 4.458214 5.221701 5.340899 6.570478 6.662380 7.166813 1.773165 0.000000 4.270244 8.866603 4.349938 2.855655 3.085561 2.219517 1.104053 3.181527 2.148653 4.383711 4.882987 5.520138 6.277592 6.792097 7.085619 3.018588 2.415018 0.000000 5.312378 9.000545 4.444036 2.799529 3.177513 2.230944 1.102496 3.265814 2.158889 4.501217 5.381711 5.280735 6.706258 6.627459 7.215665 2.423268 2.975897 1.774039 0.000000 4.970562 4.964828 3.096557 4.191164 2.673491 4.323366 4.654085 3.094880 3.705350 2.165685 3.422732 1.093747 3.925184 2.174550 3.418843 4.467592 5.199301 5.584529 5.047125 0.000000 2.899143 2.919830 5.850496 5.136150 4.659835 6.882265 6.663650 5.686582 5.317958 3.453204 2.178305 3.923879 1.092401 3.455852 2.184460 7.725220 7.286257 6.866283 7.474301 5.017567 0.000000 5.724409 2.926370 5.059198 5.805139 4.644442 6.669160 6.890525 5.285878 5.671169 3.449273 3.913047 2.181110 3.452393 1.092776 2.179132 6.937896 7.440132 7.689445 7.355805 2.517094 4.355419 0.000000 0.9038950 0.2824161 0.2510860 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= 173 173 173 173 174 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 6328 NPrTT= 31709 LenC2= 5631 LenP2D= 18643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.70D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1509.31358632142 -1509.09101093281 0.222575388607 -1509.56013733907 -0.469126406266 -1509.63014104934 -0.070003710262 -1509.66364205505 -0.033501005708 -1509.66877302291 -0.005130967861 -1509.66921984184 -0.000446818930 -1509.66926464629 -0.000044804457 -1509.66926701509 -0.000002368794 -1509.66938882314 -0.000121808055 -1509.66938860745 0.000000215696 -1509.66938882886 -0.000000221417 -1509.66938907364 -0.000000244780 -1509.66938910394 -0.000000030302 -1509.66938910580 -0.000000001851 -1509.66938910593 -0.000000000134 -1509.66938910593 -0.000000000001 -1509.66938910595 -0.000000000020 -1509.66938911 18 1.505481754963e+03 -5.903127228096e+03 1.717478579900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.55770507e-01 3.70801885e-01 -2.75444805e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.017357222 -0.026814474 0.020728439 -0.042701244 0.000231476 -0.000209418 -0.029963130 0.031649373 0.018385302 -0.028929309 -0.028950682 -0.019584192 -0.035634478 -0.002024299 0.001213328 0.014143789 -0.003138507 0.004751675 0.013856055 0.002889935 -0.004612030 0.031780590 0.003961398 0.001142649 0.033707003 -0.006232294 -0.002524022 0.018850001 0.004525923 -0.003398374 -0.015161944 0.012476633 -0.009233196 -0.004088692 0.005985105 -0.003595533 -0.008463892 -0.008563880 0.004783786 -0.002333714 0.012616551 -0.007543154 0.030159563 -0.000393103 0.000436353 0.003039428 0.005499830 -0.002958115 0.001149402 0.007862352 0.002851062 0.002791679 -0.005350096 0.002896147 0.001196149 -0.007817145 -0.002810473 0.004230131 0.002083219 -0.000914822 -0.001248522 -0.003322334 0.002102759 -0.003736086 0.002825021 -0.001908173 0.042701244 0.014580368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1509.69071250101 -1509.69075922315 -0.000046722133 -1509.69075785218 0.000001370969 -1509.69075966229 -0.000001810107 -1509.69075971473 -0.000000052446 -1509.69075972704 -0.000000012308 -1509.69075972997 -0.000000002926 -1509.69075973007 -0.000000000108 -1509.69075973011 -0.000000000037 -1509.69075973010 0.000000000010 -1509.69075973 10 1.504364567275e+03 -5.860250810649e+03 1.696858160752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 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 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 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-0.01482 -0.03259 -1.03701 -0.29683 0.96710 -2.23097 -0.08646 0.34718 -0.25954 0.14579 -0.74632 1.48385 -0.48939 -0.44173 0.53903 -0.15293 -0.40951 0.09202 0.11519 -0.31140 -0.44594 0.73514 0.30362 0.66223 0.72982 -1.32492 2.24879 -0.30129 1.42615 0.44386 -1.28835 -0.37392 0.16960 -0.94858 0.49591 0.67179 -0.66575 0.66621 0.74619 0.58259 0.34346 0.15643 0.14623 0.12265 0.18656 0.36978 0.22313 -1.38446 1.06656 0.61172 -1.08657 0.54573 -0.28718 -0.97283 0.84887 -0.41211 -0.75445 -2.38127 -1.96535 1.04936 -2.22256 -2.27295 0.13819 0.02261 0.08710 0.00136 0.00769 0.09369 0.01134 -0.02387 -0.05817 -0.21925 0.11759 -0.07015 -0.02569 -0.00933 -0.14195 -0.09962 0.00558 -0.03189 -0.00619 -0.01319 0.07316 -0.06033 0.00012 -0.00930 -0.04397 0.02585 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97493 1.00969 1.09210 0.92904 1.79872 1.79317 1.79539 0.22743 0.22810 0.22798 0.87406 0.80093 0.82851 0.86866 0.77593 0.82299 0.74384 1.22401 0.97469 1.01025 1.09072 0.92743 1.78141 1.80313 1.80286 0.22888 0.22735 0.22752 0.65283 0.92747 0.92235 0.54793 0.96781 0.97037 1.13254 0.85913 0.97938 0.85289 1.28919 1.06242 1.02131 0.39511 0.26312 0.32990 1.13254 0.85912 0.98018 0.85179 1.28864 1.06512 1.01887 0.39116 0.27024 0.31716 1.15924 0.83089 0.82331 0.75901 0.96135 1.02354 1.09731 0.12837 0.18171 0.37475 1.17422 0.81423 0.72511 0.65133 0.87581 0.88465 0.93553 0.12432 0.10055 0.21786 1.17422 0.81423 0.72506 0.65085 0.87681 0.88634 0.93373 0.12412 0.10322 0.21372 1.17462 0.81406 0.79855 0.25392 0.90022 0.81840 0.73999 0.10994 0.09322 0.14559 1.17462 0.81406 0.79894 0.25390 0.89884 0.80871 0.74963 0.10063 0.09921 0.13706 1.17430 0.81407 0.75827 0.28728 0.80526 0.90667 0.88043 -0.14844 -0.11551 -0.02490 1.17448 0.81382 0.74526 0.71984 0.91053 0.81358 0.81276 0.07835 0.07546 0.13042 1.17440 0.81402 0.75916 0.53321 0.92404 0.86713 0.81824 0.05383 0.15997 0.19465 1.17434 0.81405 0.75198 0.52224 0.90025 0.88141 0.84694 0.01510 0.13844 0.16600 1.17437 0.81411 0.75367 0.52456 0.91519 0.87237 0.83393 0.02428 0.13483 0.16845 1.17451 0.81399 0.75240 0.65266 0.75946 0.90220 0.87066 -0.04808 0.07911 0.14623 0.50631 0.22791 0.50614 0.22468 0.50563 0.22371 0.50662 0.22750 0.51076 0.23275 0.50603 0.21019 0.50983 0.22609 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 O O N C C C C C C C C C C H H H H H H H -0.015472 -0.030854 -0.184996 -0.174836 -0.339459 -0.503595 -0.502293 0.151479 0.164400 0.662561 -0.274492 -0.298650 -0.210755 -0.215752 -0.103144 0.265777 0.269177 0.270664 0.265881 0.256490 0.283786 0.264082 0.00000 1.09919301e+00 3.71360610e-01 -2.86792272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7939 0.9439 -0.7290 3.0378 -85.6991 -109.0972 -101.3251 0.1511 -0.1117 -11.8374 13.0080 -10.3901 -2.6180 0.1511 -0.1117 -11.8374 187.4950 28.1445 -29.9544 12.3632 9.1935 -8.7559 31.4198 16.5640 -15.9457 -2.9999 -3966.9917 -1029.8332 -548.7307 27.4192 -20.2555 -7.0437 17.9617 -2.3780 64.3535 -824.0607 -747.4118 -259.8442 -17.4046 3.9386 2.1538 0 -1509.6907597 4.022E-9 8.325E-5 9.6711542,-7.7247567,-1.9463975,0.1123188,-0.083079,-8.8007966 C01 [X(C10H7Cl2N1O2)] 1.099193 0.3713606 -0.2867923 @ 0.000002545 -0.000002764 0.000037800 -0.000052216 -0.000004133 -0.000001310 -0.000106339 0.000016216 -0.000024758 -0.000094170 -0.000097027 -0.000069794 -0.000224954 -0.000249870 -0.000119085 -0.000071184 -0.000063532 0.000074089 0.000005341 0.000023597 -0.000048045 0.000329828 0.000263415 0.000151918 0.000123141 0.000043042 0.000049164 0.000059557 0.000048667 -0.000007357 0.000024845 -0.000047209 -0.000007505 -0.000095568 0.000025889 0.000011513 -0.000057126 0.000059727 -0.000038089 0.000091561 0.000038440 -0.000050021 0.000039536 -0.000053636 0.000056555 0.000005932 0.000022509 -0.000042446 0.000009226 0.000003148 -0.000025533 -0.000006379 -0.000015512 0.000016151 0.000003460 0.000009955 0.000007646 0.000023831 -0.000003864 0.000008313 0.000008439 -0.000017344 0.000010413 -0.000019307 0.000000285 0.000010379 237.01849999999985 AuxInfo=1/0/N:14,12,6,7,13,15,11,10,8,9,2,1,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000177594 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:14,12,6,7,13,15,11,10,8,9,2,1,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4696.inp" -scrdir="/scratch/" chk=000177594-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000320 0.000085 0.024714 0.008633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.048482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.3373635752 180 412 180 62 62 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 0 237.01849999999985 AuxInfo=1/0/N:14,12,6,7,13,15,11,10,8,9,2,1,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.537632 0.000000 4.591153 6.810107 0.000000 3.416988 6.804838 4.701897 0.000000 3.092566 6.060690 2.374229 2.374785 0.000000 4.762962 8.358357 2.498546 3.671652 2.388775 0.000000 4.372321 8.355183 3.675491 2.498251 2.389016 1.545276 0.000000 4.018187 6.953796 1.249214 3.571802 1.428390 1.531479 2.455115 0.000000 3.356584 6.952765 3.575954 1.247063 1.432314 2.454186 1.530460 2.385269 0.000000 2.805938 4.627183 2.936824 2.939940 1.433564 3.773943 3.773588 2.520745 2.525018 0.000000 1.812614 4.085805 3.937553 3.350813 2.483650 4.729961 4.555518 3.571853 3.248141 1.415666 0.000000 4.112681 4.097705 3.274997 3.903745 2.465201 4.553578 4.733691 3.210878 3.558811 1.413700 2.434551 0.000000 2.771770 2.780670 4.960771 4.491117 3.777396 6.071718 5.931628 4.808447 4.564356 2.463463 1.407693 2.831487 0.000000 4.631951 2.790520 4.436208 4.928135 3.762479 5.930682 6.072220 4.537470 4.795275 2.457060 2.820319 1.409463 2.465261 0.000000 4.078205 1.816926 5.139509 5.142375 4.243794 6.550257 6.549387 5.171115 5.174327 2.810280 2.414444 2.422117 1.408183 1.408418 0.000000 5.788951 8.929093 2.835250 4.338858 3.115892 1.103848 2.222581 2.154607 3.187742 4.432720 5.558097 4.940546 6.839146 6.338467 7.142342 0.000000 4.969902 8.952796 2.816550 4.448282 3.150333 1.102909 2.228529 2.155664 3.259689 4.458213 5.221701 5.340899 6.570478 6.662380 7.166813 1.773164 0.000000 4.270243 8.866603 4.349938 2.855655 3.085561 2.219516 1.104052 3.181526 2.148652 4.383710 4.882987 5.520138 6.277592 6.792097 7.085618 3.018588 2.415018 0.000000 5.312378 9.000544 4.444036 2.799530 3.177513 2.230944 1.102496 3.265814 2.158888 4.501217 5.381712 5.280735 6.706258 6.627459 7.215664 2.423268 2.975897 1.774039 0.000000 4.970562 4.964827 3.096557 4.191164 2.673491 4.323366 4.654086 3.094880 3.705350 2.165685 3.422733 1.093747 3.925184 2.174550 3.418842 4.467593 5.199301 5.584528 5.047125 0.000000 2.899144 2.919829 5.850496 5.136150 4.659834 6.882265 6.663651 5.686582 5.317958 3.453204 2.178305 3.923879 1.092401 3.455852 2.184459 7.725221 7.286257 6.866283 7.474301 5.017567 0.000000 5.724409 2.926370 5.059197 5.805139 4.644441 6.669160 6.890526 5.285878 5.671169 3.449273 3.913047 2.181110 3.452393 1.092776 2.179133 6.937896 7.440132 7.689444 7.355804 2.517093 4.355419 0.000000 C10H7Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:14,12,6,7,13,15,11,10,8,9,2,1,5,3,4/E:(3,4)(9,10)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClClO1O1NCCC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s3s5s6;s4s5s7;s5;s1s10;s10;s11;s12;s2s13s14;s6;s6;s7;s7;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9038951 0.2824161 0.2510860 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= 6328 NPrTT= 31709 LenC2= 5631 LenP2D= 18643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.70D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1509.35367660390 -1509.04564016347 0.308036440427 -1509.57727894582 -0.531638782349 -1509.65068388780 -0.073404941971 -1509.68353482112 -0.032850933325 -1509.68994405806 -0.006409236937 -1509.69058502506 -0.000640966999 -1509.69064297110 -0.000057946045 -1509.69064683711 -0.000003866014 -1509.69080011159 -0.000153274472 -1509.69079941850 0.000000693083 -1509.69080024287 -0.000000824368 -1509.69080036563 -0.000000122764 -1509.69080042153 -0.000000055898 -1509.69080042554 -0.000000004004 -1509.69080042577 -0.000000000236 -1509.69080042577 0.000000000004 -1509.69080042582 -0.000000000050 -1509.69080043 18 1.504364437410e+03 -5.860250658892e+03 1.696858057481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661774. 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= 16290 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= 1.06D-14 1.45D-09 XBig12= 3.10D+02 8.87D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.06D-14 1.45D-09 XBig12= 7.29D+01 2.02D+00. 66 vectors produced by pass 2 Test12= 1.06D-14 1.45D-09 XBig12= 5.53D-01 1.34D-01. 66 vectors produced by pass 3 Test12= 1.06D-14 1.45D-09 XBig12= 1.10D-03 4.23D-03. 60 vectors produced by pass 4 Test12= 1.06D-14 1.45D-09 XBig12= 3.11D-07 5.05D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.45D-09 XBig12= 5.83D-11 7.31D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.45D-09 XBig12= 1.56D-14 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.586 7.001 127.295 -3.294 -2.141 87.924 315.320 16.915 267.177 -7.764 5.544 169.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1006.500S 2017-09-14T14:41:29.000+02:00 -100.72441 -100.71967 -18.77490 -18.77367 -14.07905 -10.03751 -10.03626 -9.99659 -9.99221 -9.98588 -9.94740 -9.94619 -9.94242 -9.94031 -9.93945 -9.20332 -9.19866 -7.02936 -7.02458 -7.01521 -7.01482 -7.01065 -7.01020 -0.99815 -0.97941 -0.90261 -0.84168 -0.80863 -0.77877 -0.75472 -0.70522 -0.68615 -0.65041 -0.59829 -0.58841 -0.57436 -0.53619 -0.47853 -0.46874 -0.45650 -0.44343 -0.42793 -0.42086 -0.41397 -0.40708 -0.38991 -0.38377 -0.37860 -0.37404 -0.37193 -0.36588 -0.35348 -0.32976 -0.31939 -0.29756 -0.28977 -0.28328 -0.26821 -0.25160 -0.24829 -0.23923 -0.22620 -0.08112 -0.07717 -0.07149 -0.04965 -0.03572 -0.01040 0.05912 0.06156 0.08447 0.09019 0.10243 0.11720 0.12506 0.13362 0.13436 0.14029 0.14754 0.18100 0.19348 0.20329 0.20952 0.21430 0.22877 0.23119 0.24913 0.25415 0.26301 0.26540 0.28536 0.29505 0.31035 0.31745 0.32232 0.32787 0.33580 0.33849 0.34455 0.36112 0.37009 0.37240 0.37877 0.39192 0.39461 0.40346 0.41192 0.42279 0.44734 0.46743 0.48520 0.49231 0.50077 0.50162 0.50904 0.51808 0.53088 0.58263 0.58511 0.61155 0.62550 0.64097 0.64958 0.67302 0.67830 0.69622 0.71554 0.73730 0.74316 0.75927 0.78752 0.79273 0.80417 0.83326 0.85480 0.87939 0.89924 0.90529 0.92027 0.94179 0.94771 0.97682 0.99813 1.01769 1.03442 1.06181 1.09138 1.12239 1.15308 1.16935 1.19016 1.28503 1.39003 1.42696 1.47044 1.64053 1.68720 5.85814 5.87269 5.88666 5.89274 5.89616 5.91697 8.76385 8.86032 22.23923 22.37228 22.42692 22.48116 22.54726 22.55273 22.60972 22.63072 22.65670 22.74435 31.50462 41.51617 41.53251 217.65982 217.77357 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 O O N C C C C C C C C C C H H H H H H H -0.015517 -0.030849 -0.185009 -0.174871 -0.339584 -0.503669 -0.502299 0.151571 0.164505 0.662492 -0.274339 -0.298643 -0.210833 -0.215756 -0.103124 0.265802 0.269200 0.270674 0.265888 0.256488 0.283804 0.264069 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 Cl Cl O O N C C C C C C C C C C -0.015517 -0.030849 -0.185009 -0.174871 -0.339584 0.031334 0.034262 0.151571 0.164505 0.662492 -0.274339 -0.042155 0.072971 0.048313 -0.103124 0.00000 1.09032177e+00 -4.60350635e-01 1.66038662e-01 1.91586461e+02 7.00094735e+00 1.27295312e+02 -3.29432574e+00 -2.14071923e+00 8.79236317e+01 -2.8769 -0.0039 -0.0036 -0.0034 0.3631 6.1224 31.5240 51.4201 70.2506 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 31.3974 51.4134 70.2445 80.5758 115.9272 144.7953 165.0858 175.3750 228.7607 284.0276 348.3240 371.5382 392.7578 445.6261 469.8415 514.7743 534.6693 535.5641 567.9282 601.9129 617.4135 649.8007 662.2680 711.9958 760.1172 813.2295 825.2900 866.6835 911.5216 948.8037 1008.5079 1014.8774 1020.9408 1039.6965 1082.9257 1138.3615 1144.9126 1151.5772 1174.3301 1211.6249 1247.4090 1268.1984 1295.1537 1345.3289 1361.5543 1380.9565 1438.5886 1454.0734 1468.4421 1573.2710 1594.7547 1647.9217 1708.7252 3027.7347 3036.0889 3082.2695 3099.1994 3164.9107 3184.9882 3187.0952 8.4163 8.4102 4.1150 1.9886 12.6879 7.7908 7.1804 16.6073 13.4218 9.0637 6.5901 11.6069 10.1463 3.3520 4.1587 8.3615 4.4531 3.8780 4.0535 2.9067 9.7105 5.8084 7.2025 4.0301 8.6637 1.3929 1.5552 1.4185 7.3933 1.3897 2.4062 4.4440 2.4752 3.3322 2.6972 1.5693 1.3025 4.0212 3.9875 1.1244 1.3530 1.5776 1.5002 4.3099 5.6692 5.0699 1.0711 1.1031 3.0175 8.6552 7.5388 12.5495 12.5840 1.0598 1.0645 1.1021 1.1012 1.0895 1.0947 1.0963 0.0049 0.0131 0.0120 0.0076 0.1005 0.0962 0.1153 0.3009 0.4138 0.4308 0.4711 0.9440 0.9222 0.3922 0.5409 1.3055 0.7500 0.6554 0.7703 0.6205 2.1809 1.4450 1.8612 1.2037 2.9493 0.5427 0.6241 0.6277 3.6193 0.7371 1.4419 2.6968 1.5201 2.1223 1.8636 1.1982 1.0059 3.1419 3.2399 0.9726 1.2404 1.4949 1.4827 4.5959 6.1922 5.6965 1.3060 1.3741 3.8336 12.6222 11.2964 20.0794 21.6477 5.7240 5.7813 6.1692 6.2318 6.4301 6.5426 6.5610 0.5700 0.6095 4.3709 1.2085 6.6154 2.5121 0.0835 0.9254 1.3995 0.0685 0.1434 7.0459 22.4721 7.3118 2.5481 9.4672 0.7485 0.7792 8.8226 5.4548 4.5624 52.4487 3.7428 8.2213 56.9211 14.0157 21.5443 20.4587 44.9050 1.7900 1.3607 1.1447 16.1648 21.8376 40.9722 39.9392 22.6848 222.4409 82.9147 0.5602 5.2707 0.4025 0.0631 170.4256 4.0581 20.3674 1.7622 54.0464 197.3761 25.7786 23.5717 526.8068 4.3673 11.6888 1.4703 0.5182 6.1776 1.7826 0.1452 1.6853 17 17 8 8 7 6 6 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