Gaussian 09 GINC-KIMIK2074 CBGUSER 000257817 EM64L-G09RevD.01 22-Feb-2018 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 269.40586099999996 0 1 AuxInfo=1/0/N:12,13,10,11,9,8,14,3,1,2,7,6,5,4/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,14.4/rA:18ClClClP4OO1O1C3C3C3C3C3C3C3HHHH/rB:;;s1s2;s4;s4;;s5;;s8;s8;s9s10;s9s11;s3s7s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16450.inp" -scrdir="/scratch/" chk=000257817.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 1 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 (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 1 2 3 4 4 5 7 8 8 9 9 9 10 10 11 11 12 13 4 4 14 5 6 8 14 10 11 12 13 14 12 15 13 16 17 18 1.9707 1.984 1.7902 1.6668 1.469 1.3852 1.1942 1.4088 1.3975 1.4145 1.4033 1.4698 1.3871 1.0906 1.3977 1.0976 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 5 4 5 5 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 3 3 7 4 4 4 4 4 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 5 6 5 6 6 8 10 11 11 13 14 14 12 15 15 13 16 16 10 17 17 11 18 18 7 9 9 104.0926 97.4109 117.1213 100.5375 115.3833 119.3291 122.3099 111.9334 125.4631 122.5548 119.9449 116.7695 123.2828 118.3216 119.7092 121.9677 118.242 122.6692 119.0854 120.4158 119.3797 120.2043 120.5152 121.1296 118.3531 118.397 113.4264 128.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 2 6 4 4 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 13 13 8 8 15 15 8 8 16 16 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 8 8 8 10 11 12 15 12 15 13 16 13 16 10 17 10 17 11 18 11 18 3 7 3 7 9 17 9 17 9 18 9 18 158.0614 -96.0392 31.164 158.2515 -24.2449 177.6621 -1.895 0.0744 -179.4827 -177.759 1.5685 -0.5066 178.8209 -0.8508 179.2999 179.7397 -0.1096 0.4057 -179.0432 179.775 0.3261 -165.444 13.5785 15.1681 -165.8094 0.6067 -179.5452 -179.8468 0.0013 0.2572 179.7211 -179.0951 0.3689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 4885 LenP2D= 15297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.46D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00553 0.01734 0.01972 0.02065 0.02072 0.02086 0.02106 0.02116 0.02127 0.02170 0.02255 0.07498 0.10492 0.15243 0.15774 0.15991 0.16004 0.16056 0.17486 0.20383 0.22010 0.23014 0.24292 0.24739 0.24835 0.24945 0.25044 0.25658 0.26239 0.26960 0.30520 0.33974 0.34130 0.34195 0.34721 0.34863 0.36494 0.38757 0.41043 0.41903 0.44676 0.45138 0.46041 0.47612 0.53086 0.65235 1.04526 RFO step: Lambda=-8.33900742D-08. 1 2 0.00094252 0.00000056 0.00000048 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 4.18030 4.24985 3.61399 3.29191 2.98349 2.69130 2.32498 2.67042 2.67197 2.69461 2.68183 2.80230 2.65317 2.06558 2.65936 2.06824 2.06799 2.06564 1.82924 1.67684 2.04356 1.80397 1.99946 2.06606 2.14877 2.01043 2.13800 2.13294 2.09066 2.03616 2.15636 2.07182 2.08514 2.12620 2.06853 2.10946 2.10519 2.09961 2.08063 2.10291 2.10273 2.08649 2.09395 2.06705 1.99485 2.22128 3.08772 -1.33101 0.90071 2.44028 -0.76466 3.06830 -0.06565 -0.01015 3.13909 -3.07452 0.06554 -0.00069 3.13937 -0.00865 -3.14043 3.13145 -0.00033 -0.00242 -3.13825 3.14077 0.00494 -3.13420 0.00624 0.00584 -3.13691 0.01467 -3.13686 -3.13476 -0.00310 0.00697 -3.14041 -3.13309 0.00271 0.00007 -0.00002 0.00005 0.00003 -0.00019 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00006 0.00039 0.00021 -0.00021 0.00000 -0.00020 0.00005 -0.00005 0.00005 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00009 0.00002 -0.00027 0.00011 0.00017 -0.00045 -0.00004 0.00011 -0.00007 -0.00007 -0.00005 0.00012 0.00003 -0.00003 0.00000 0.00004 0.00008 -0.00012 0.00003 0.00003 -0.00006 0.00004 0.00000 -0.00003 -0.00003 -0.00011 0.00014 -0.00008 -0.00016 -0.00013 -0.00042 -0.00044 0.00007 0.00004 0.00008 0.00004 -0.00010 -0.00002 -0.00011 -0.00003 -0.00003 -0.00009 0.00006 0.00000 -0.00001 0.00006 -0.00010 -0.00003 0.00131 0.00116 0.00140 0.00126 -0.00001 0.00006 0.00003 0.00010 0.00007 0.00000 -0.00001 -0.00008 0.00005 -0.00016 0.00013 0.00010 -0.00012 0.00005 0.00009 0.00000 0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00005 0.00007 -0.00005 0.00004 0.00004 -0.00009 0.00003 0.00008 0.00004 -0.00013 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00006 0.00001 0.00005 -0.00003 0.00002 0.00001 0.00005 -0.00010 0.00005 -0.00023 -0.00023 -0.00013 -0.00024 -0.00051 -0.00043 -0.00026 -0.00016 0.00002 0.00023 0.00020 -0.00006 -0.00008 -0.00020 0.00003 -0.00008 0.00015 -0.00002 0.00000 -0.00015 -0.00012 0.00058 0.00047 0.00070 0.00059 0.00028 0.00005 0.00010 -0.00013 0.00015 0.00012 0.00017 0.00015 0.00049 -0.00010 0.00052 0.00031 -0.00033 0.00005 -0.00011 0.00005 -0.00003 0.00005 -0.00007 -0.00003 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00009 -0.00003 -0.00022 0.00018 0.00012 -0.00041 0.00000 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00006 0.00002 0.00001 0.00009 -0.00011 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00020 0.00019 -0.00030 -0.00039 -0.00026 -0.00067 -0.00095 -0.00036 -0.00022 -0.00008 0.00006 0.00013 0.00019 -0.00017 -0.00012 -0.00023 -0.00006 -0.00002 0.00015 -0.00003 0.00007 -0.00025 -0.00016 0.00188 0.00163 0.00210 0.00185 0.00028 0.00011 0.00014 -0.00003 0.00022 0.00013 0.00017 0.00007 4.18079 4.24975 3.61450 3.29223 2.98316 2.69135 2.32487 2.67047 2.67194 2.69466 2.68177 2.80228 2.65313 2.06559 2.65939 2.06824 2.06799 2.06565 1.82922 1.67675 2.04353 1.80375 1.99964 2.06618 2.14836 2.01043 2.13802 2.13290 2.09067 2.03616 2.15636 2.07186 2.08508 2.12622 2.06854 2.10956 2.10509 2.09958 2.08067 2.10290 2.10273 2.08651 2.09392 2.06707 1.99465 2.22147 3.08742 -1.33141 0.90045 2.43961 -0.76561 3.06794 -0.06587 -0.01022 3.13915 -3.07439 0.06572 -0.00086 3.13925 -0.00888 -3.14049 3.13143 -0.00018 -0.00245 -3.13818 3.14052 0.00478 -3.13231 0.00787 0.00795 -3.13506 0.01494 -3.13676 -3.13462 -0.00313 0.00719 -3.14029 -3.13293 0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000025 0.004017 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.164639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 7 8 8 9 9 9 10 10 11 11 12 13 4 4 14 5 6 8 14 10 11 12 13 14 12 15 13 16 17 18 2.2121 2.2489 1.9124 1.742 1.5788 1.4242 1.2303 1.4131 1.4139 1.4259 1.4192 1.4829 1.404 1.0931 1.4073 1.0945 1.0943 1.0931 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 1 2 2 5 4 5 5 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 3 3 7 4 4 4 4 4 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 5 6 5 6 6 8 10 11 11 13 14 14 12 15 15 13 16 16 10 17 17 11 18 18 7 9 9 104.8079 96.0757 117.0873 103.3599 114.5606 118.3766 123.1153 115.1891 122.4986 122.2086 119.7857 116.6636 123.5506 118.7066 119.4695 121.8224 118.5179 120.8633 120.6187 120.2985 119.2114 120.4877 120.4775 119.5474 119.9743 118.4332 114.2966 127.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 2 6 4 4 5 5 11 11 5 5 10 10 13 13 14 14 12 12 14 14 12 12 13 13 8 8 15 15 8 8 16 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 5 5 5 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 8 8 8 10 11 12 15 12 15 13 16 13 16 10 17 10 17 11 18 11 18 3 7 3 7 9 17 9 17 9 18 9 176.9135 -76.2615 51.6068 139.8178 -43.8119 175.8006 -3.7616 -0.5814 179.8565 -176.1571 3.7549 -0.0393 179.8726 -0.4957 -179.9336 179.4189 -0.0191 -0.1387 -179.8084 179.9529 0.2832 -179.5763 0.3575 0.3348 -179.7314 0.8404 -179.7289 -179.6082 -0.1776 0.3993 -179.9324 -179.5129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.40586099999996 AuxInfo=1/0/N:12,13,10,11,9,8,14,3,1,2,7,6,5,4/E:(1,2)(3,4)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,14.4/rA:18ClClClP4OO1O1C3C3C3C3C3C3C3HHHH/rB:;;s1s2;s4;s4;;s5;;s8;s8;s9s10;s9s11;s3s7s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.118338 0.000000 9.157057 8.124330 0.000000 1.970732 1.983986 7.483272 0.000000 2.740347 2.814974 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74388 1.22395 0.97465 1.01123 1.09667 0.91612 1.79291 1.79688 1.79890 0.22702 0.22696 0.22693 0.81033 0.85757 0.88254 0.74675 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0.11245 0.22970 1.17439 0.81401 0.75761 0.55321 0.94172 0.92267 0.74913 0.11332 0.10875 0.20637 1.17440 0.81395 0.75554 0.56664 0.92416 0.93925 0.74674 0.01870 0.12747 0.20463 1.17459 0.81374 0.78994 0.55203 0.93476 0.83149 0.73104 0.12305 0.08565 0.19462 0.51014 0.21490 0.50265 0.18897 0.50970 0.21269 0.50794 0.22611 2.9659 1.3256 0.4541 3.2802 -126.6372 -108.1754 -108.1488 4.0501 1.6077 1.4858 -12.3167 6.1450 6.1717 4.0501 1.6077 1.4858 -41.8520 41.7463 -30.6483 -64.0528 15.7844 -5.5632 -55.0403 8.9802 -6.5034 -6.2997 -7047.0725 -746.4898 -478.1318 -125.7186 -113.1562 -171.1664 2.2641 -124.4170 -12.3610 -1300.0354 -1169.2684 -211.7141 -14.2699 -35.0431 -63.9366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.40586099999996 AuxInfo=1/0/N:12,13,10,11,9,8,14,3,1,7,6,5,4;2/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1;/rA:18ClCl0ClPOO1O1C3C3C3C3C3C3C3HHHH/rB:;;s1;s4;s4;;s5;;s8;s8;s9s10;s9s11;s3s7s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.534695 0.000000 9.651165 8.254635 0.000000 2.212117 2.248923 7.737933 0.000000 2.956988 3.146857 6.806808 1.742005 0.000000 3.250639 3.240664 7.538715 1.578797 2.853313 0.000000 9.417134 8.013993 2.722453 7.780584 6.467346 8.127874 0.000000 4.368908 3.769705 5.415807 2.788123 1.424174 3.462647 5.089857 0.000000 7.170141 5.964007 2.861861 5.440803 4.222803 5.709368 2.433608 2.802213 0.000000 5.233907 4.430815 5.313413 3.934376 2.395474 4.823380 4.286271 1.413127 2.454485 0.000000 5.167886 4.398906 4.504490 3.297197 2.488241 3.304890 4.885453 1.413943 2.453640 2.475102 0.000000 6.597686 5.507110 4.191719 5.134793 3.687611 5.790120 2.883017 2.423652 1.425924 1.403997 2.841380 0.000000 6.548254 5.476290 3.105126 4.667080 3.750173 4.609746 3.707746 2.424796 1.419165 2.839316 1.407271 2.461257 0.000000 8.652020 7.293266 1.912439 6.902321 5.701855 7.090269 1.230329 4.283349 1.482914 3.778465 3.835793 2.475901 2.557199 0.000000 5.036082 4.436800 6.313763 4.131175 2.580157 5.292456 4.971454 2.170599 3.457422 1.093059 3.453724 2.187325 3.931931 4.662317 0.000000 4.941070 4.403391 5.073996 3.025127 2.753918 2.546915 5.850564 2.187421 3.448693 3.464691 1.094464 3.935780 2.178805 4.731496 4.351324 0.000000 7.383490 6.244663 4.545569 6.062872 4.567166 6.827575 2.554010 3.423745 2.180347 2.174352 3.935575 1.094333 3.447370 2.651406 2.535609 5.030007 0.000000 7.298054 6.192792 2.592953 5.347626 4.650258 4.987738 4.022083 3.420773 2.176895 3.932356 2.170791 3.449625 1.093089 2.792360 5.025018 2.510833 4.345730 0.000000 1.0204514 0.1579268 0.1544293 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= 169 169 169 169 169 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 4822 LenP2D= 14997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.82D-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= 168 168 168 168 168 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2214.75588296515 -2213.85198096475 0.903902000392 -2214.77719084248 -0.925209877731 -2215.21336629036 -0.436175447880 -2215.20816623518 0.005200055189 -2215.17628521516 0.031881020018 -2215.25050520890 -0.074219993739 -2215.25240150217 -0.001896293269 -2215.25253442598 -0.000132923814 -2215.25254282080 -0.000008394821 -2215.25267608242 -0.000133261620 -2215.25267615482 -0.000000072399 -2215.25267616797 -0.000000013154 -2215.25267642440 -0.000000256421 -2215.25267645096 -0.000000026565 -2215.25267645296 -0.000000002001 -2215.25267645308 -0.000000000115 -2215.25267645310 -0.000000000025 -2215.25267645306 0.000000000042 -2215.25267645 19 2.209827547338e+03 -7.840550629917e+03 2.117626292383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 402653184 MDV= 269845044 LenX= 269845044 LenY= 269812203 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. 1.16688236e+00 5.21519751e-01 1.78642466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 0.066408637 0.046724216 -0.041433374 0.015366800 0.001342594 0.089215045 -0.014954249 -0.041650711 -0.000723526 -0.022203642 0.048769736 0.005510221 -0.003630006 0.015803637 -0.008473520 -0.018153292 -0.117773858 -0.045831939 -0.043093120 0.057854717 0.003889264 -0.014820787 0.014778109 0.003132096 -0.002756724 0.003674805 0.000867126 0.000851528 0.000732933 0.000120722 0.004520792 -0.013254895 -0.005214173 -0.009198608 0.008882769 0.001652945 -0.000720171 -0.009469982 -0.001696999 0.042925473 -0.022309560 -0.003279587 0.001565388 0.000614821 0.000336957 -0.000528371 0.003927724 0.001013452 -0.000387279 -0.001343784 -0.000297787 -0.001192368 0.002696730 0.001213077 0.117773858 0.029363451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2215.31398213251 -2215.31399820681 -0.000016074297 -2215.31398824363 0.000009963181 -2215.31399887203 -0.000010628396 -2215.31399927781 -0.000000405781 -2215.31399931676 -0.000000038949 -2215.31399932518 -0.000000008425 -2215.31399932558 -0.000000000402 -2215.31399932563 -0.000000000049 -2215.31399932561 0.000000000028 -2215.31399933 10 2.208056930433e+03 -7.720145625065e+03 2.058749603516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 402653184 MDV= 269845044 LenX= 269845044 LenY= 269812203 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 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 -100.755946 -100.748793 -100.710403 -76.569983 -18.872369 -18.829917 -18.821111 -10.065980 -10.031182 -9.976856 -9.964176 -9.963624 -9.961610 -9.961001 -9.233890 -9.226635 -9.189174 -7.060528 -7.052719 -7.045741 -7.045594 -7.038941 -7.038594 -7.013649 -7.002657 -7.001159 -6.539909 -4.756483 -4.756049 -4.755632 -1.034637 -1.025914 -0.964847 -0.837881 -0.812173 -0.786416 -0.774976 -0.738989 -0.734314 -0.653397 -0.611608 -0.588954 -0.548021 -0.513759 -0.484199 -0.467648 -0.460006 -0.444949 -0.433299 -0.429414 -0.421899 -0.412240 -0.411930 -0.394159 -0.371432 -0.359343 -0.344624 -0.332249 -0.331087 -0.325516 -0.315874 -0.307851 -0.305059 -0.288929 -0.287828 -0.280796 -0.270389 -0.269242 -0.198758 -0.136054 -0.106909 -0.089701 -0.073008 -0.050518 -0.044154 -0.009215 0.052089 0.064759 0.100018 0.113181 0.118944 0.130969 0.149496 0.170911 0.176676 0.221224 0.224776 0.234192 0.255163 0.266229 0.285358 0.290235 0.308150 0.313289 0.324224 0.325112 0.343286 0.346419 0.356999 0.359751 0.375630 0.381174 0.389407 0.392053 0.405141 0.417922 0.442913 0.450362 0.479427 0.501233 0.520370 0.538250 0.567956 0.571048 0.576054 0.583937 0.599906 0.610296 0.624798 0.637962 0.650096 0.655962 0.666575 0.672574 0.687840 0.691783 0.714070 0.733775 0.741416 0.759459 0.765647 0.790038 0.808076 0.820862 0.843791 0.864236 0.898072 0.918038 0.952055 0.999733 1.011392 1.043875 1.080868 1.154160 1.206837 1.301897 1.383846 1.418974 1.617591 1.622087 4.488421 4.561980 4.615683 5.797020 5.822283 5.834649 5.839673 5.845323 5.867660 5.877313 5.906545 5.921748 6.098850 8.520339 8.545574 8.768061 22.199854 22.421800 22.507544 22.519784 22.593429 22.657618 22.719039 41.369665 41.455203 41.475242 166.441334 217.376559 217.410752 217.660473 137.017083 137.017129 137.016871 106.132793 29.116222 29.118402 29.116035 15.956503 15.957577 15.954512 15.954594 15.954500 15.954175 15.954050 21.399035 21.399200 21.398308 20.478790 20.479723 20.499161 20.499358 20.498667 20.499141 20.480932 20.496062 20.497364 15.608287 14.674356 14.676633 14.674477 2.589862 2.705438 2.829878 1.632247 2.838774 3.174534 2.629442 2.025388 1.794053 2.206262 1.540561 2.262265 1.448105 2.262239 1.571472 2.070264 1.975997 1.336411 1.889621 1.657386 1.489035 2.221950 1.876469 1.701113 1.978118 1.597725 1.883715 2.220945 2.276161 2.332164 2.431065 2.429653 2.471452 2.130735 2.358340 1.399503 1.905116 2.405065 3.333180 1.953581 2.813445 1.638902 2.802927 2.858699 1.966331 2.358066 1.857255 1.735782 2.141627 1.432031 1.353768 1.767563 1.468138 1.459699 1.069477 1.345276 1.857353 1.848291 1.455689 1.477308 1.495563 1.528403 1.948516 1.919065 1.953372 1.793939 2.011622 2.064471 2.184387 1.684499 2.154557 2.199431 1.615905 2.014334 2.274553 2.853360 2.451544 1.681826 2.483366 2.923934 2.584157 3.158954 3.039367 3.294882 2.655760 2.837920 2.696842 2.461233 2.877091 2.763090 2.547653 3.094034 2.851302 2.986716 2.899633 3.141606 2.851959 3.022986 2.766723 2.909150 2.831208 2.702913 2.918157 2.995544 2.814244 2.882194 2.883125 2.892480 3.091618 3.079526 3.108900 3.120490 3.670660 2.617528 2.860478 2.963970 4.288105 3.261646 5.195598 5.285695 11.449959 11.497637 11.501876 16.592937 16.515391 16.511738 16.618342 16.520198 16.520056 16.544775 16.577908 16.516689 25.205100 34.707301 34.727308 34.828935 57.410759 57.406610 57.400873 57.406896 57.390444 57.397753 57.382143 105.853903 105.843600 105.844440 431.338702 561.609202 561.645452 561.874383 2.208056930433D+03 PT1723.300S 2018-02-22T18:35:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl P O O O C C C C C C C H H H H -0.019718 -0.021870 -0.034019 0.754782 -0.467396 -0.499190 -0.085270 0.360719 0.406178 -0.358636 -0.318904 -0.341182 -0.271489 -0.230907 0.274957 0.308388 0.277610 0.265947 0.00000 -18.82992 -18.82111 -10.06598 -10.03118 -9.97686 -9.96418 -9.96362 -9.96161 -9.96100 -9.23389 -9.22663 -9.18917 -7.06053 -7.05272 -7.04574 -7.04559 -7.03894 -7.03859 -7.01365 -7.00266 -7.00116 -6.53991 -4.75648 -4.75605 -4.75563 -1.03464 -1.02591 -0.96485 -0.83788 -0.81217 -0.78642 -0.77498 -0.73899 -0.73431 -0.65340 -0.61161 -0.58895 -0.54802 -0.51376 -0.48420 -0.46765 -0.46001 -0.44495 -0.43330 -0.42941 -0.42190 -0.41224 -0.41193 -0.39416 -0.37143 -0.35934 -0.34462 -0.33225 -0.33109 -0.32552 -0.31587 -0.30785 -0.30506 -0.28893 -0.28783 -0.28080 -0.27039 -0.26924 -0.19876 -0.13605 -0.10691 -0.08970 -0.07301 -0.05052 -0.04415 -0.00921 0.05209 0.06476 0.10002 0.11318 0.11894 0.13097 0.14950 0.17091 0.17668 0.22122 0.22478 0.23419 0.25516 0.26623 0.28536 0.29023 0.30815 0.31329 0.32422 0.32511 0.34329 0.34642 0.35700 0.35975 0.37563 0.38117 0.38941 0.39205 0.40514 0.41792 0.44291 0.45036 0.47943 0.50123 0.52037 0.53825 0.56796 0.57105 0.57605 0.58394 0.59991 0.61030 0.62480 0.63796 0.65010 0.65596 0.66657 0.67257 0.68784 0.69178 0.71407 0.73377 0.74142 0.75946 0.76565 0.79004 0.80808 0.82086 0.84379 0.86424 0.89807 0.91804 0.95206 0.99973 1.01139 1.04387 1.08087 1.15416 1.20684 1.30190 1.38385 1.41897 1.61759 1.62209 4.48842 4.56198 4.61568 5.79702 5.82228 5.83465 5.83967 5.84532 5.86766 5.87731 5.90655 5.92175 6.09885 8.52034 8.54557 8.76806 22.19985 22.42180 22.50754 22.51978 22.59343 22.65762 22.71904 41.36966 41.45520 41.47524 166.44133 217.37656 217.41075 217.66047 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 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-0.00004 0.00026 0.00039 -0.00380 0.01052 -0.00031 -0.00325 -0.00961 -0.00121 -0.01518 -0.00558 0.00776 0.00493 0.00244 -0.01956 0.00271 -0.01338 0.00121 0.03604 -0.01249 -0.08211 0.06227 -0.08738 -0.00541 0.04050 0.01814 -0.05190 -0.00707 -0.12355 0.05946 -0.02550 -0.01526 0.00477 -0.01243 -0.03419 -0.01378 -0.00026 0.00964 -0.00443 0.00410 0.00121 -0.00288 0.00713 0.00980 -0.01078 0.04149 0.05634 -0.01197 -0.17308 -0.28267 -0.27442 0.20312 0.56415 0.53375 0.05243 -0.64953 -0.84279 0.21365 -0.13673 -0.30207 0.51853 0.11209 -0.67787 -0.43859 -0.32594 -0.23008 2.06106 1.15247 0.38111 -0.54074 -0.38517 0.23406 1.62053 -0.26336 -1.06985 -0.31115 0.09787 0.76498 -0.71196 -0.57878 0.02414 -1.00580 1.44827 0.83886 0.31550 -0.89747 -1.09884 1.76985 0.99858 0.48763 -0.56620 -0.14495 -1.31934 0.69541 0.38376 -0.85102 -0.38947 -0.30651 -0.19807 0.56567 0.08833 -0.02299 0.89899 0.11010 -0.51332 -0.52520 0.49345 -0.41614 0.95992 -0.88372 0.99979 -0.47426 -0.40931 -2.49096 -0.01897 0.11159 -0.38496 2.17660 2.19453 -0.77005 -2.92053 0.90093 0.08695 -0.01760 -0.03778 -0.02909 -0.00630 -0.00046 -0.00411 0.03196 0.01808 0.00535 0.00681 -0.11045 -0.10720 -0.05473 0.00535 0.00433 -0.10402 -0.09283 -0.11432 0.01777 0.12595 -0.02903 -0.00380 0.07195 0.01954 -0.05971 0.04609 -0.01179 0.00092 0.00117 -0.01791 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74391 1.22392 0.97514 1.01169 1.10213 0.92238 1.79028 1.79571 1.79945 0.22873 0.22830 0.22801 0.75688 0.82709 0.87597 0.78105 0.87592 0.92500 0.74390 1.22393 0.97506 1.01189 1.09806 0.92622 1.80175 1.80201 1.78174 0.22804 0.22773 0.22992 0.90332 0.90972 0.63994 0.98740 0.97981 0.64649 0.74386 1.22398 0.97498 1.01038 1.09120 0.91750 1.79987 1.78732 1.79963 0.22768 0.22896 0.22824 0.88440 0.72027 0.87537 0.93242 0.68614 0.95559 0.74242 1.22705 0.95685 1.02484 1.05802 0.50877 1.82757 1.82991 1.82796 0.16589 0.16505 0.16545 0.52594 0.55526 0.53265 0.37828 0.22799 0.39215 1.13246 0.85924 0.94740 0.95121 0.97930 1.17480 1.24111 0.25075 0.45285 0.49431 1.13281 0.85895 0.97945 1.00734 1.16901 0.96293 1.15025 0.46543 0.31801 0.44633 1.13259 0.85905 0.98773 0.84883 1.21350 1.13489 1.01004 0.30447 0.27709 0.33505 1.17452 0.81400 0.78014 0.32484 0.72448 0.95835 0.82498 -0.06030 -0.07406 0.16182 1.17435 0.81401 0.75670 0.40994 0.87012 0.91930 0.82154 -0.20283 -0.18107 0.19555 1.17437 0.81407 0.75436 0.55938 0.91900 0.92808 0.77521 0.05204 0.15287 0.21131 1.17435 0.81409 0.75285 0.54568 0.93174 0.91387 0.78519 0.07401 0.09929 0.22709 1.17442 0.81402 0.75882 0.56283 0.93024 0.92150 0.74690 0.11439 0.10018 0.20562 1.17442 0.81398 0.75800 0.56791 0.91724 0.94150 0.73859 0.02499 0.13368 0.19908 1.17477 0.81376 0.78879 0.60409 0.90395 0.79144 0.71171 0.10795 0.09878 0.18209 0.50783 0.21556 0.50549 0.20120 0.50875 0.20836 0.50687 0.21959 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl P O O O C C C C C C C H H H H -0.091567 -0.116924 -0.087780 0.887962 -0.483435 -0.490507 -0.103233 0.371239 0.422392 -0.340689 -0.318145 -0.328928 -0.269397 -0.177323 0.276605 0.293313 0.282884 0.273533 0.00000 6.36670827e-01 6.10290109e-01 -6.61395253e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6183 1.5512 -0.1681 2.2479 -133.9129 -108.0073 -110.3251 2.4398 1.4607 1.4652 -16.4978 9.4078 7.0900 2.4398 1.4607 1.4652 -69.7533 39.4811 -39.2932 -67.4130 21.1817 -19.1890 -58.7869 6.3901 -10.6241 -1.1576 -7573.6247 -794.0835 -593.7044 -200.3190 -115.1284 -224.7893 -17.2774 -154.7648 -31.2210 -1380.3565 -1276.6218 -239.6624 -35.6741 -41.8242 -83.5375 0 -2215.3139993 7.457E-9 4.82E-5 -12.2657019,6.9944609,5.271241,1.8139259,1.0860204,1.0893341 C01 [X(C7H4Cl3O3P1)] 0.6366708 0.6102901 -0.0661395 @ 0.000052338 0.000040551 -0.000018077 -0.000000739 0.000002826 -0.000017881 -0.000011882 -0.000051271 -0.000012087 -0.000048656 -0.000258817 0.000008151 0.000000894 0.000043010 -0.000021720 0.000006623 0.000179547 0.000051961 0.000001431 -0.000004845 -0.000008000 -0.000010803 -0.000021302 0.000022707 0.000018687 -0.000033647 -0.000003593 -0.000016277 -0.000003260 0.000010658 0.000020771 0.000011035 -0.000013530 0.000007513 0.000019441 -0.000004526 -0.000031246 0.000012403 0.000002055 0.000008916 0.000071687 0.000004634 0.000005554 -0.000001262 0.000003997 -0.000005703 -0.000003229 -0.000002584 0.000001754 -0.000000733 0.000001865 0.000000823 -0.000002135 -0.000004030 269.40586099999996 AuxInfo=1/0/N:12,13,10,11,9,8,14,3,1,7,6,5,4;2/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1;/rA:18ClCl0ClPOO1O1C3C3C3C3C3C3C3HHHH/rB:;;s1;s4;s4;;s5;;s8;s8;s9s10;s9s11;s3s7s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000257817 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H4Cl3O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.40586099999996 0 1 AuxInfo=1/0/N:12,13,10,11,9,8,14,3,1,7,6,5,4;2/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1;/rA:18ClCl0ClPOO1O1C3C3C3C3C3C3C3HHHH/rB:;;s1;s4;s4;;s5;;s8;s8;s9s10;s9s11;s3s7s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17148.inp" -scrdir="/scratch/" chk=000257817-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 000257817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 1 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 (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| 0.000268 0.000069 0.064059 0.020319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.268487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.0250842121 180 400 180 68 68 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.40586099999996 AuxInfo=1/0/N:12,13,10,11,9,8,14,3,1,7,6,5,4;2/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1;/rA:18ClCl0ClPOO1O1C3C3C3C3C3C3C3HHHH/rB:;;s1;s4;s4;;s5;;s8;s8;s9s10;s9s11;s3s7s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.534694 0.000000 9.651165 8.254636 0.000000 2.212117 2.248923 7.737934 0.000000 2.956988 3.146856 6.806808 1.742005 0.000000 3.250639 3.240664 7.538716 1.578797 2.853313 0.000000 9.417133 8.013993 2.722453 7.780584 6.467346 8.127874 0.000000 4.368908 3.769706 5.415807 2.788123 1.424174 3.462648 5.089857 0.000000 7.170140 5.964007 2.861862 5.440803 4.222803 5.709368 2.433608 2.802213 0.000000 5.233906 4.430815 5.313413 3.934375 2.395474 4.823380 4.286271 1.413127 2.454485 0.000000 5.167887 4.398906 4.504490 3.297198 2.488242 3.304891 4.885453 1.413943 2.453640 2.475102 0.000000 6.597686 5.507110 4.191719 5.134793 3.687611 5.790120 2.883017 2.423652 1.425923 1.403997 2.841380 0.000000 6.548255 5.476290 3.105126 4.667080 3.750173 4.609746 3.707745 2.424797 1.419165 2.839316 1.407271 2.461257 0.000000 8.652020 7.293266 1.912439 6.902321 5.701855 7.090269 1.230329 4.283349 1.482914 3.778465 3.835792 2.475901 2.557198 0.000000 5.036083 4.436800 6.313763 4.131175 2.580157 5.292456 4.971453 2.170599 3.457421 1.093059 3.453725 2.187325 3.931932 4.662316 0.000000 4.941070 4.403392 5.073996 3.025127 2.753918 2.546916 5.850563 2.187421 3.448693 3.464691 1.094465 3.935780 2.178805 4.731496 4.351325 0.000000 7.383490 6.244664 4.545570 6.062872 4.567166 6.827575 2.554009 3.423745 2.180347 2.174353 3.935575 1.094333 3.447370 2.651407 2.535608 5.030007 0.000000 7.298054 6.192793 2.592953 5.347627 4.650258 4.987739 4.022082 3.420773 2.176894 3.932356 2.170790 3.449624 1.093088 2.792359 5.025018 2.510834 4.345729 0.000000 C7H4Cl3O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.40586099999996 AuxInfo=1/0/N:12,13,10,11,9,8,14,3,1,7,6,5,4;2/E:(1,2)(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1;/rA:18ClCl0ClPOO1O1C3C3C3C3C3C3C3HHHH/rB:;;s1;s4;s4;;s5;;s8;s8;s9s10;s9s11;s3s7s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;; 1.0204514 0.1579268 0.1544293 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= 5886 NPrTT= 28268 LenC2= 4822 LenP2D= 14997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.82D-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= 168 168 168 168 168 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2214.81268274813 -2213.61433756149 1.198345186648 -2214.60992456548 -0.995587003998 -2215.25639795722 -0.646473391739 -2215.22086861104 0.035529346187 -2215.10539237262 0.115476238419 -2215.30060563317 -0.195213260555 -2215.31375072360 -0.013145090432 -2215.31396855480 -0.000217831201 -2215.31402629274 -0.000057737932 -2215.31403580979 -0.000009517053 -2215.31403704078 -0.000001230992 -2215.31405563665 -0.000018595867 -2215.31405602453 -0.000000387885 -2215.31405498468 0.000001039854 -2215.31405612502 -0.000001140337 -2215.31405617008 -0.000000045066 -2215.31405617175 -0.000000001670 -2215.31405617204 -0.000000000283 -2215.31405617211 -0.000000000072 -2215.31405617208 0.000000000030 -2215.31405617 21 2.208056980447e+03 -7.720145956891e+03 2.058749836061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773209. IVT= 118234 IEndB= 118234 NGot= 402653184 MDV= 269844756 LenX= 269844756 LenY= 269811915 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660757. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.34D-14 1.75D-09 XBig12= 7.99D+02 1.60D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.34D-14 1.75D-09 XBig12= 2.54D+02 3.07D+00. 54 vectors produced by pass 2 Test12= 1.34D-14 1.75D-09 XBig12= 1.43D+00 3.52D-01. 54 vectors produced by pass 3 Test12= 1.34D-14 1.75D-09 XBig12= 2.99D-03 1.45D-02. 54 vectors produced by pass 4 Test12= 1.34D-14 1.75D-09 XBig12= 1.79D-06 1.57D-04. 19 vectors produced by pass 5 Test12= 1.34D-14 1.75D-09 XBig12= 2.46D-10 1.60D-06. 3 vectors produced by pass 6 Test12= 1.34D-14 1.75D-09 XBig12= 3.81D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 292 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.600 7.497 133.309 8.725 -3.688 92.014 453.519 22.534 359.966 28.989 -17.700 203.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT687.700S 2018-02-22T18:38:49.000+01:00 -100.75593 -100.74879 -100.71040 -76.56998 -18.87238 -18.82990 -18.82111 -10.06598 -10.03118 -9.97686 -9.96418 -9.96363 -9.96161 -9.96100 -9.23388 -9.22663 -9.18917 -7.06052 -7.05272 -7.04573 -7.04558 -7.03894 -7.03859 -7.01364 -7.00265 -7.00115 -6.53991 -4.75648 -4.75605 -4.75563 -1.03464 -1.02591 -0.96484 -0.83788 -0.81217 -0.78642 -0.77497 -0.73899 -0.73431 -0.65340 -0.61161 -0.58895 -0.54802 -0.51376 -0.48420 -0.46765 -0.46001 -0.44495 -0.43330 -0.42941 -0.42190 -0.41224 -0.41193 -0.39416 -0.37143 -0.35934 -0.34463 -0.33225 -0.33109 -0.32551 -0.31587 -0.30784 -0.30506 -0.28893 -0.28783 -0.28080 -0.27039 -0.26924 -0.19876 -0.13605 -0.10691 -0.08970 -0.07301 -0.05052 -0.04416 -0.00921 0.05209 0.06476 0.10001 0.11318 0.11894 0.13096 0.14948 0.17091 0.17666 0.22117 0.22476 0.23417 0.25515 0.26624 0.28534 0.29022 0.30814 0.31328 0.32419 0.32508 0.34328 0.34640 0.35699 0.35977 0.37564 0.38116 0.38941 0.39204 0.40511 0.41791 0.44291 0.45035 0.47942 0.50123 0.52038 0.53824 0.56797 0.57105 0.57606 0.58393 0.59989 0.61030 0.62479 0.63797 0.65015 0.65597 0.66656 0.67255 0.68784 0.69177 0.71408 0.73380 0.74143 0.75943 0.76562 0.79004 0.80806 0.82086 0.84378 0.86422 0.89806 0.91804 0.95205 0.99973 1.01137 1.04384 1.08086 1.15414 1.20684 1.30185 1.38386 1.41899 1.61761 1.62209 4.48841 4.56196 4.61569 5.79702 5.82226 5.83464 5.83970 5.84534 5.86768 5.87732 5.90653 5.92173 6.09885 8.52035 8.54558 8.76808 22.19985 22.42180 22.50754 22.51978 22.59343 22.65761 22.71904 41.36968 41.45520 41.47524 166.44134 217.37657 217.41076 217.66048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl P O O O C C C C C C C H H H H -0.091522 -0.116838 -0.087797 0.887806 -0.483384 -0.490489 -0.103238 0.371185 0.422345 -0.340675 -0.318086 -0.328887 -0.269413 -0.177306 0.276591 0.293281 0.282871 0.273558 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 Cl Cl Cl P O O O C C C C C C C -0.091522 -0.116838 -0.087797 0.887806 -0.483384 -0.490489 -0.103238 0.371185 0.422345 -0.064084 -0.024805 -0.046016 0.004144 -0.177306 0.00000 -6.86950324e-01 -5.14450662e-01 -2.14540081e-01 2.51600070e+02 7.49728828e+00 1.33308693e+02 8.72482961e+00 -3.68776731e+00 9.20141964e+01 -6.3990 -3.5856 -0.0024 -0.0024 -0.0019 5.6089 14.4817 25.4824 46.4729 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 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 14.3759 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