Gaussian 09 GINC-KIMIK2119 CBGUSER 000007204 EM64L-G09RevD.01 14-Apr-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 191.54749999999996 0 1 AuxInfo=1/0/N:9,11,8,7,12,5,10,6,13,1,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:22ClOOO1C3C3C3C3CC3C3CC3HHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s2;s3s4s12;s7;s8;s9;s9;s9;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11944.inp" -scrdir="/scratch/" chk=000007204.chk nprocshared=8 mem=21GB #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 000007204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 11 12 12 12 10 6 12 13 22 13 6 7 9 8 10 14 11 15 16 17 18 11 19 13 20 21 1.721 1.3625 1.4261 1.3569 0.9809 1.2219 1.3949 1.3949 1.4931 1.3948 1.395 1.0876 1.3949 1.0866 1.0952 1.095 1.0951 1.3949 1.087 1.5036 1.0948 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 6 6 7 2 2 5 5 5 10 6 6 11 5 5 5 16 16 17 1 1 7 8 8 10 2 2 2 13 13 20 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 22 7 9 9 5 8 8 10 14 14 11 15 15 16 17 18 17 18 18 7 11 11 10 19 19 13 20 21 20 21 21 4 12 12 117.0218 111.9068 120.0049 120.6995 119.2956 120.7769 119.2194 120.0036 119.9932 120.1305 119.8763 119.9956 120.8546 119.1476 111.9941 110.316 110.2969 107.4946 107.5091 109.1219 120.0617 119.9399 119.9984 120.0043 119.1909 120.8047 109.7885 108.7786 110.8204 108.7354 108.0313 110.6576 123.9832 110.1972 125.8196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 22 22 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 5 5 5 5 14 14 6 6 15 15 1 1 7 7 2 2 20 20 21 21 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 6 6 12 12 12 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 8 13 20 21 4 12 2 8 2 8 10 14 10 14 16 17 18 16 17 18 11 15 11 15 1 11 1 11 10 19 10 19 8 19 8 19 3 4 3 4 3 4 -120.1413 59.9918 150.6673 -90.4589 31.4079 -0.0291 -179.9591 -179.8684 -0.0026 0.0938 179.9596 0.0027 179.9928 -179.9601 0.0301 -179.7276 -60.0409 60.5804 0.2349 119.9216 -119.4571 179.8714 0.4258 0.0035 -179.4421 -179.9825 -0.0037 0.0273 -179.9939 -0.0045 -179.8861 179.4506 -0.431 179.9834 -0.1369 0.0046 179.8843 178.6067 -1.3218 59.7062 -120.2222 -60.4374 119.6342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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= 5050 NPrTT= 25499 LenC2= 4559 LenP2D= 15523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.14D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00323 0.00812 0.01494 0.01663 0.02146 0.02155 0.02156 0.02157 0.02158 0.02162 0.02221 0.02266 0.02385 0.03954 0.06645 0.07184 0.07321 0.07848 0.11097 0.14363 0.15145 0.15962 0.16004 0.16035 0.16062 0.16076 0.16200 0.18235 0.22309 0.22642 0.23949 0.24574 0.24779 0.25024 0.25054 0.25625 0.28371 0.32224 0.32731 0.33740 0.34083 0.34209 0.34244 0.34274 0.34608 0.35119 0.35265 0.35766 0.41621 0.42612 0.43067 0.45722 0.46265 0.47296 0.49232 0.51275 0.51435 0.54578 0.95902 RFO step: Lambda=-3.62586829D-07. 1 2 3 0.00124725 0.00000180 0.00000000 0.00000173 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.45278 2.66631 2.73999 2.65491 1.88029 2.34483 2.69521 2.66874 2.85983 2.67198 2.66515 2.06768 2.67388 2.06684 2.08379 2.08844 2.08804 2.65141 2.06624 2.87731 2.09656 2.09641 2.04677 1.91364 2.05734 2.09827 2.12758 1.99462 2.16765 2.12092 2.09952 2.08714 2.09652 2.09105 2.12216 2.06998 1.93935 1.93763 1.93770 1.89766 1.89872 1.85002 2.07559 2.08113 2.12646 2.07109 2.10320 2.10889 1.88303 1.95161 1.95209 1.89527 1.89578 1.88470 2.15571 1.88386 2.24361 -3.14048 0.00136 -3.13985 -1.05686 1.05943 0.00094 -3.13971 -3.14060 0.00075 0.00042 -3.14142 -0.00010 -3.14134 -3.14111 0.00084 3.12724 -1.04167 1.01159 -0.01495 2.09932 -2.13061 3.14045 -0.00127 -0.00088 3.14059 -3.14120 -0.00043 0.00004 3.14081 0.00033 -3.14158 -3.14114 0.00013 3.14108 -0.00019 0.00031 -3.14095 -3.13433 0.00827 1.03047 -2.11012 -1.01506 2.12754 -0.00005 -0.00020 -0.00004 -0.00011 0.00005 0.00027 0.00012 -0.00005 0.00005 0.00004 0.00007 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00005 0.00004 -0.00008 -0.00005 -0.00003 -0.00004 0.00008 0.00001 0.00002 -0.00003 0.00006 -0.00002 -0.00004 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00007 0.00004 0.00001 0.00000 0.00005 -0.00003 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00049 -0.00060 -0.00025 -0.00016 0.00005 0.00008 0.00018 -0.00016 0.00004 0.00004 0.00011 0.00004 -0.00001 0.00005 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00016 0.00011 -0.00001 0.00022 0.00016 0.00006 -0.00017 0.00010 0.00020 0.00002 -0.00023 0.00016 -0.00004 -0.00012 0.00013 -0.00008 -0.00005 0.00000 0.00002 -0.00008 0.00004 -0.00001 0.00003 -0.00001 0.00022 -0.00021 0.00008 -0.00014 0.00005 0.00004 -0.00001 0.00013 -0.00011 0.00001 -0.00006 0.00000 0.00028 -0.00029 0.00033 0.00029 -0.00181 -0.00192 -0.00192 0.00041 0.00027 -0.00040 -0.00036 -0.00021 -0.00017 0.00007 0.00003 -0.00012 -0.00017 0.00087 0.00095 0.00094 0.00107 0.00114 0.00114 0.00042 0.00090 0.00037 0.00086 0.00020 0.00021 0.00025 0.00026 -0.00009 -0.00007 -0.00056 -0.00054 -0.00019 -0.00021 -0.00020 -0.00022 0.00048 0.00033 0.00053 0.00039 0.00066 0.00051 -0.00004 -0.00011 -0.00003 -0.00020 0.00004 0.00024 0.00016 -0.00006 0.00011 0.00007 0.00010 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00005 0.00002 0.00002 -0.00016 0.00011 0.00009 -0.00030 -0.00046 -0.00012 -0.00012 0.00023 -0.00011 0.00017 -0.00006 0.00018 -0.00005 -0.00012 0.00013 -0.00023 0.00010 -0.00002 -0.00004 0.00005 0.00020 -0.00004 -0.00015 -0.00007 0.00015 -0.00008 -0.00005 0.00007 -0.00001 -0.00031 0.00019 -0.00002 0.00002 0.00035 -0.00021 0.00014 0.00000 -0.00014 -0.00124 -0.00157 0.00232 0.00226 0.00210 -0.00004 0.00011 -0.00018 0.00013 -0.00022 0.00009 -0.00010 -0.00017 -0.00006 -0.00013 0.00213 0.00234 0.00216 0.00209 0.00230 0.00212 0.00030 0.00003 -0.00005 -0.00031 0.00003 -0.00001 0.00010 0.00006 -0.00007 -0.00003 0.00019 0.00022 0.00006 0.00002 0.00009 0.00006 0.00045 0.00060 0.00039 0.00054 0.00044 0.00060 -0.00053 -0.00071 -0.00027 -0.00036 0.00009 0.00031 0.00034 -0.00022 0.00016 0.00011 0.00021 0.00007 -0.00004 0.00008 0.00000 -0.00002 0.00008 0.00001 0.00004 0.00000 0.00021 0.00008 -0.00008 -0.00030 -0.00005 -0.00028 0.00034 0.00009 0.00020 -0.00029 0.00034 -0.00009 -0.00025 0.00027 -0.00031 0.00005 -0.00002 -0.00002 -0.00003 0.00024 -0.00006 -0.00012 -0.00008 0.00037 -0.00029 0.00003 -0.00007 0.00004 -0.00027 0.00017 0.00010 -0.00008 0.00036 -0.00028 0.00014 0.00028 -0.00043 -0.00091 -0.00128 0.00051 0.00034 0.00018 0.00037 0.00037 -0.00058 -0.00023 -0.00044 -0.00008 -0.00003 -0.00015 -0.00018 -0.00030 0.00300 0.00329 0.00311 0.00316 0.00344 0.00326 0.00072 0.00094 0.00033 0.00055 0.00023 0.00020 0.00034 0.00032 -0.00015 -0.00010 -0.00037 -0.00032 -0.00013 -0.00019 -0.00011 -0.00016 0.00092 0.00093 0.00092 0.00093 0.00110 0.00111 3.45226 2.66560 2.73971 2.65454 1.88038 2.34514 2.69556 2.66852 2.85998 2.67209 2.66536 2.06775 2.67384 2.06692 2.08379 2.08843 2.08812 2.65142 2.06628 2.87731 2.09677 2.09649 2.04669 1.91334 2.05728 2.09798 2.12792 1.99471 2.16785 2.12063 2.09985 2.08705 2.09628 2.09131 2.12184 2.07003 1.93934 1.93761 1.93767 1.89791 1.89866 1.84989 2.07551 2.08150 2.12617 2.07112 2.10313 2.10894 1.88276 1.95178 1.95219 1.89518 1.89614 1.88442 2.15585 1.88414 2.24319 -3.14140 0.00008 -3.13934 -1.05652 1.05961 0.00131 -3.13933 -3.14118 0.00052 -0.00002 -3.14150 -0.00013 -3.14149 -3.14129 0.00054 3.13025 -1.03838 1.01469 -0.01179 2.10276 -2.12735 3.14116 -0.00033 -0.00055 3.14114 -3.14097 -0.00023 0.00038 3.14113 0.00018 3.14150 -3.14151 -0.00019 3.14095 -0.00037 0.00021 -3.14112 -3.13340 0.00920 1.03139 -2.10919 -1.01396 2.12865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000047 0.006020 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.496974e-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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 11 12 12 12 10 6 12 13 22 13 6 7 9 8 10 14 11 15 16 17 18 11 19 13 20 21 1.8271 1.4109 1.4499 1.4049 0.995 1.2408 1.4262 1.4122 1.5134 1.414 1.4103 1.0942 1.415 1.0937 1.1027 1.1052 1.1049 1.4031 1.0934 1.5226 1.1095 1.1094 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 6 6 7 2 2 5 5 5 10 6 6 11 5 5 5 16 16 17 1 1 7 8 8 10 2 2 2 13 13 20 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 12 22 7 9 9 5 8 8 10 14 14 11 15 15 16 17 18 17 18 18 7 11 11 10 19 19 13 20 21 20 21 21 4 12 12 117.2711 109.6436 117.8767 120.222 121.9013 114.2833 124.1971 121.5196 120.2935 119.5846 120.122 119.8082 121.5906 118.6012 111.1168 111.0181 111.022 108.7282 108.7884 105.9981 118.9226 119.24 121.8374 118.6647 120.5046 120.8307 107.8896 111.8191 111.8465 108.5909 108.6203 107.9854 123.5131 107.9373 128.5496 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 12 6 6 6 22 22 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 5 5 5 5 14 14 6 6 15 15 1 1 7 7 2 2 20 20 21 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 6 6 12 12 12 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 5 8 13 20 21 4 12 2 8 2 8 10 14 10 14 16 17 18 16 17 18 11 15 11 15 1 11 1 11 10 19 10 19 8 19 8 19 3 4 3 4 3 -179.9363 0.078 -179.8999 -60.5536 60.7011 0.054 -179.8919 -179.9429 0.0432 0.024 -179.9899 -0.0058 -179.9858 -179.9721 0.0479 179.1778 -59.6833 57.9597 -0.8567 120.2822 -122.0748 179.9343 -0.0727 -0.0504 179.9426 -179.9777 -0.0248 0.0022 179.9551 0.0192 180.0007 -179.9741 0.0074 179.9707 -0.0107 0.018 -179.9634 -179.5838 0.4738 59.0413 -120.901 -58.1586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.54749999999996 AuxInfo=1/0/N:9,11,8,7,12,5,10,6,13,1,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:22ClOOO1C3C3C3C3CC3C3CC3HHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s2;s3s4s12;s7;s8;s9;s9;s9;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.873173 0.000000 8.834191 3.586819 0.000000 8.407159 2.724301 2.277610 0.000000 4.000661 2.397312 5.560927 4.579871 0.000000 4.510765 1.362512 4.674250 3.990045 1.394874 0.000000 2.704250 3.665997 6.775127 5.958813 1.394886 2.416062 0.000000 3.999617 2.378532 5.267873 5.039534 2.415993 1.394824 2.789907 0.000000 5.192134 2.856593 5.584449 4.168303 1.493102 2.510298 2.492642 3.789178 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 H 1S|2S|15 H 1S|2S|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 0.74381 1.22406 0.97426 1.01000 1.08673 0.92196 1.78403 1.80348 1.80160 0.22822 0.22692 0.22761 0.69219 0.93670 0.90682 0.54341 0.95238 0.94621 1.13216 0.85956 0.93146 0.89156 0.99959 1.27355 1.21656 0.16428 0.39089 0.39860 1.13227 0.85947 0.95031 0.86652 1.03733 1.22163 1.22285 0.22682 0.43447 0.44872 1.13252 0.85916 0.97969 0.83895 1.27313 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2.423900 3.848242 0.000000 2.794903 3.768939 6.544015 6.482516 2.862975 2.447533 2.458722 1.414955 4.376161 1.403065 0.000000 6.882297 1.449938 2.368488 2.492546 3.713154 2.442921 4.872760 2.872489 4.216558 5.085919 4.286861 0.000000 8.301913 2.403537 1.404916 1.240829 4.776848 3.725816 6.079911 4.374153 4.853709 6.483194 5.783095 1.522610 0.000000 2.917081 4.553159 8.159932 7.053486 2.171959 3.428537 1.094169 3.920179 2.772287 2.176027 3.443887 5.840527 6.948794 0.000000 4.958228 2.789853 4.570111 5.038884 3.475385 2.194475 3.919713 1.093726 4.742340 3.409155 2.163333 2.575797 4.082184 5.013725 0.000000 5.277787 3.860013 7.317744 5.643635 2.169929 3.467158 2.662436 4.647207 1.102694 4.068851 4.894113 5.309856 5.944723 2.416160 5.619935 0.000000 6.026471 2.742904 5.914304 4.187916 2.170563 2.864264 3.286891 4.204522 1.105157 4.488260 4.876975 4.101837 4.541221 3.540247 4.973893 1.794399 0.000000 6.038867 2.720121 5.884841 4.164589 2.170448 2.852780 3.296827 4.196414 1.104942 4.495530 4.876868 4.077682 4.514441 3.556519 4.961680 1.794901 1.765042 0.000000 2.930183 4.672043 7.061088 7.293136 3.956357 3.442156 3.449204 2.183644 5.469567 2.176376 1.093407 4.951741 6.473885 4.344685 2.493621 5.967413 5.950237 5.950055 0.000000 6.862724 2.128143 2.603405 3.180551 4.090214 2.767250 5.104307 2.850118 4.760143 5.134231 4.199969 1.109452 2.150889 6.111559 2.355114 5.821299 4.524952 4.840788 4.730734 0.000000 6.865609 2.128416 2.596719 3.185618 4.090661 2.768676 5.105714 2.853460 4.759181 5.136986 4.203558 1.109371 2.151211 6.112427 2.359138 5.815802 4.864029 4.503483 4.734844 1.794899 0.000000 10.132460 4.366771 0.995008 2.426460 6.747235 5.636982 8.029133 6.083628 6.793207 8.335875 7.494314 3.250893 1.975776 8.918812 5.554585 7.871550 6.413793 6.384664 8.041858 3.522017 3.518010 0.000000 1.9042833 0.2709698 0.2379294 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= 150 150 150 150 150 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 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= 5050 NPrTT= 25499 LenC2= 4517 LenP2D= 15286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.99D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1032.98030698275 -1032.95200432722 0.028302655529 -1033.15494435911 -0.202940031891 -1033.01369768447 0.141246674640 -1033.23710499013 -0.223407305660 -1033.26224003201 -0.025135041882 -1033.26297592971 -0.000735897698 -1033.26313339763 -0.000157467922 -1033.26315074616 -0.000017348525 -1033.26323265140 -0.000081905245 -1033.26323239380 0.000000257604 -1033.26323291001 -0.000000516210 -1033.26323295719 -0.000000047180 -1033.26323299346 -0.000000036267 -1033.26323299504 -0.000000001580 -1033.26323299523 -0.000000000191 -1033.26323299525 -0.000000000023 -1033.26323299527 -0.000000000023 -1033.26323300 18 1.030268748798e+03 -4.113306829228e+03 1.209977755001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.12236104e-01 -6.41996446e-01 6.36476373e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045758271 -0.002875735 0.009837859 -0.026871014 0.025709451 -0.015288614 -0.007823288 -0.025906377 0.017112416 -0.011727339 0.032878601 -0.013542810 -0.001333886 0.020277825 0.002039123 0.018941243 -0.016290519 0.003995423 0.008321276 0.000808499 0.000553465 0.004655309 -0.009023362 -0.000496458 -0.002528595 0.006525387 0.000250648 -0.029452980 0.000680947 -0.006461591 0.004149325 -0.013381799 -0.001753694 0.000639853 -0.008504102 0.001666720 0.016514143 -0.002257539 -0.006369044 0.001605621 0.004110099 0.001285643 -0.003677461 -0.004227541 -0.001960644 0.004467926 0.002631053 0.001772275 -0.006879254 0.002083703 -0.002964620 -0.008161131 0.002086927 0.000900954 0.004269511 -0.003831235 0.000018178 -0.003209883 -0.010933761 0.002619050 0.002262205 -0.005911294 0.006587251 -0.009919853 0.005350772 0.000198470 0.045758271 0.012075700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.28325736938 -1033.28361003903 -0.000352669645 -1033.28360988015 0.000000158879 -1033.28361196782 -0.000002087669 -1033.28366906736 -0.000057099542 -1033.28366722848 0.000001838877 -1033.28366947651 -0.000002248024 -1033.28366944933 0.000000027175 -1033.28366949570 -0.000000046364 -1033.28366949630 -0.000000000603 -1033.28366949641 -0.000000000116 -1033.28366949642 -0.000000000008 -1033.28366949642 0.000000000005 -1033.28366950 13 1.029325329579e+03 -4.071569854059e+03 1.189661678096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -100.699952 -18.830028 -18.811905 -18.789238 -10.060522 -9.991747 -9.977500 -9.964570 -9.930319 -9.924932 -9.924415 -9.920612 -9.892984 -9.178966 -7.004721 -6.990942 -6.990732 -1.038015 -0.992113 -0.959013 -0.810816 -0.766726 -0.721119 -0.709833 -0.663346 -0.629150 -0.591543 -0.552244 -0.532452 -0.499746 -0.470070 -0.465076 -0.441888 -0.429505 -0.425026 -0.405058 -0.394867 -0.381736 -0.375068 -0.360036 -0.355965 -0.341445 -0.341110 -0.325649 -0.313401 -0.300821 -0.296557 -0.266631 -0.265811 -0.253818 -0.235698 -0.200992 -0.070046 -0.049818 -0.039266 -0.013668 0.011442 0.044175 0.077024 0.088310 0.097177 0.110583 0.121590 0.123842 0.143132 0.154023 0.162243 0.163943 0.173834 0.179736 0.195733 0.204118 0.230897 0.235177 0.235746 0.263027 0.264484 0.272245 0.274182 0.294688 0.299950 0.302061 0.342381 0.348339 0.353917 0.362587 0.372038 0.372804 0.382344 0.386458 0.393751 0.402990 0.415120 0.432807 0.456413 0.463314 0.478251 0.503825 0.511126 0.518996 0.548710 0.589759 0.602465 0.613332 0.615580 0.623602 0.632017 0.657144 0.691164 0.719653 0.742846 0.747306 0.765606 0.779754 0.796542 0.839997 0.858099 0.872232 0.896113 0.904495 0.939465 0.977480 0.983607 0.994791 1.029050 1.050562 1.077865 1.080389 1.110784 1.152658 1.184072 1.212712 1.261089 1.292763 1.353030 1.419313 1.557326 1.642148 1.786740 5.878302 5.910908 5.912734 8.812134 22.265090 22.372119 22.503638 22.549826 22.566696 22.634740 22.641960 22.691202 22.772236 41.427934 41.495485 41.546073 217.714087 137.016904 29.116335 29.115795 29.117012 15.957031 15.956954 15.955986 15.956428 15.955246 15.954742 15.954749 15.954192 15.955907 21.398098 20.479110 20.497597 20.497475 2.505910 2.538784 2.865585 1.830636 2.283215 1.816757 1.617167 2.035073 1.542008 1.824852 1.622629 1.755953 1.404708 1.645429 1.156244 1.678900 1.763979 2.234742 1.428230 1.503792 1.343106 1.192145 2.281562 1.496636 1.134061 1.732503 1.486676 1.660837 2.102518 2.405911 2.382541 2.065096 2.452203 1.205215 1.827502 2.256475 1.454780 1.703084 2.647570 1.874701 1.800095 1.371016 1.815232 1.809307 1.194291 1.322708 2.288931 1.271762 1.978250 1.300722 1.663388 1.397954 0.917581 1.681053 1.166955 2.005608 1.218271 1.370226 1.283962 1.293293 1.547293 1.304434 1.583501 1.250068 1.571977 2.013583 1.827694 1.359676 1.695506 2.292215 2.353067 1.437795 2.115283 1.599909 1.525295 2.424585 2.356283 1.543878 2.211484 3.292265 2.172092 2.588317 1.517333 2.605122 2.706530 2.800800 2.341784 2.665917 2.416416 2.201341 2.988876 3.225354 2.443151 2.732703 2.656311 2.726893 2.754726 2.892527 2.725507 2.994042 2.737641 3.034423 2.994341 2.904855 2.931433 3.003388 2.933648 2.934909 2.545300 2.784152 2.562841 3.176759 3.241572 2.679537 2.891166 2.675546 2.705016 3.016187 3.041352 4.825120 5.131458 5.402771 16.519471 16.515125 16.580846 34.861239 57.408217 57.407952 57.406404 57.385498 57.407481 57.396120 57.396818 57.393390 57.383971 105.854854 105.843963 105.842265 561.922225 1.029325329579D+03 PT1309.800S 2017-04-14T22:57:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O C C C C C C C C C H H H H H H H H H 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0.47825 0.50382 0.51113 0.51900 0.54871 0.58976 0.60246 0.61333 0.61558 0.62360 0.63202 0.65714 0.69116 0.71965 0.74285 0.74731 0.76561 0.77975 0.79654 0.84000 0.85810 0.87223 0.89611 0.90449 0.93946 0.97748 0.98361 0.99479 1.02905 1.05056 1.07787 1.08039 1.11078 1.15266 1.18407 1.21271 1.26109 1.29276 1.35303 1.41931 1.55733 1.64215 1.78674 5.87830 5.91091 5.91273 8.81213 22.26509 22.37212 22.50364 22.54983 22.56670 22.63474 22.64196 22.69120 22.77224 41.42793 41.49548 41.54607 217.71409 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 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 -100.69995 -18.83003 -18.81191 -18.78924 -10.06052 -9.99175 -9.97750 -9.96457 -9.93032 -9.92493 -9.92442 -9.92061 -9.89298 -9.17897 -7.00472 -6.99094 -6.99073 -1.03802 -0.99211 -0.95901 -0.81082 -0.76673 -0.72112 -0.70983 -0.66335 -0.62915 -0.59154 -0.55224 -0.53245 -0.49975 -0.47007 -0.46508 -0.44189 -0.42951 -0.42503 -0.40506 -0.39487 -0.38174 -0.37507 -0.36004 -0.35596 -0.34144 -0.34111 -0.32565 -0.31340 -0.30082 -0.29656 -0.26663 -0.26581 -0.25382 -0.23570 -0.20099 -0.07005 -0.04982 -0.03927 -0.01367 0.01144 0.04418 0.07702 0.08831 0.09718 0.11058 0.12159 0.12384 0.14313 0.15402 0.16224 0.16394 0.17383 0.17974 0.19573 0.20412 0.23090 0.23518 0.23575 0.26303 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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 H 1S 2S 15 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 H 1S|2S|15 H 1S|2S|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 1.22403 0.97455 1.01043 1.08677 0.92912 1.78201 1.80301 1.80257 0.22895 0.22732 0.22794 0.65898 0.92628 0.91441 0.57433 0.96905 0.98566 1.13232 0.85934 0.94490 0.90827 0.98206 1.13238 1.31915 0.19337 0.30942 0.46807 1.13237 0.85939 0.95346 0.89023 1.01039 1.16551 1.26881 0.22478 0.40020 0.51813 1.13257 0.85911 0.98332 0.84879 1.28222 1.07984 1.00519 0.40786 0.22724 0.36401 1.17439 0.81397 0.75663 0.39605 0.90967 0.90074 0.77324 -0.14574 -0.12509 0.21001 1.17443 0.81392 0.77184 0.33710 0.75055 0.95692 0.83052 -0.03155 -0.03132 0.20477 1.17437 0.81402 0.75164 0.53642 0.92064 0.92165 0.77893 0.10012 0.13217 0.23740 1.17431 0.81415 0.74737 0.51964 0.92048 0.91558 0.80385 0.04140 0.10465 0.28725 1.17418 0.81432 0.72409 0.72728 0.93471 0.86511 0.93576 0.20537 0.15495 0.23912 1.17448 0.81400 0.74774 0.64352 0.74597 0.95066 0.84297 -0.04794 -0.02188 0.25307 1.17437 0.81408 0.75001 0.54087 0.90562 0.93515 0.77833 0.01614 0.09538 0.23007 1.17431 0.81417 0.74559 0.63330 0.81268 0.82572 0.98535 0.06827 0.09618 0.18228 1.17467 0.81392 0.80900 0.23523 0.88427 0.82592 0.71494 0.13337 0.07019 0.17600 0.51202 0.22549 0.51594 0.23611 0.51131 0.27374 0.50538 0.24793 0.50541 0.24757 0.51157 0.23391 0.50558 0.24616 0.50559 0.24603 0.47086 0.13757 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 O O O C C C C C C C C C H H H H H H H H H -0.069253 -0.249280 -0.423270 -0.190146 0.336144 0.222834 -0.367367 -0.328667 -0.774880 -0.102578 -0.240036 -0.337842 0.162500 0.262497 0.247955 0.214946 0.246692 0.247021 0.254520 0.248259 0.248379 0.391572 0.00000 -1.04887946e+00 -7.72901625e-01 3.19709887e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6660 -1.9645 0.0813 3.3126 -84.1462 -78.0585 -84.0456 10.3093 -0.0214 -0.3665 -2.0628 4.0250 -1.9622 10.3093 -0.0214 -0.3665 -228.6413 9.2175 -9.8192 -5.5175 -23.6257 0.5543 -42.1381 2.3554 -4.3262 2.0467 -3989.1365 -760.1394 -105.4874 192.6354 55.9115 -32.6966 -2.9043 77.4192 -4.9216 -893.1742 -758.2880 -154.0410 -10.6142 28.4201 -4.6487 0 -1033.2836695 2.993E-9 8.883E-5 -1.5336398,2.9924594,-1.4588196,7.664742,-0.015884,-0.2724813 C01 [X(C9H9Cl1O3)] -1.0488795 -0.7729016 0.031971 @ -0.000050083 0.000039397 0.000002773 0.000122400 -0.000004902 0.000024502 0.000115504 0.000022483 -0.000005874 -0.000049178 0.000260207 0.000021674 0.000205551 0.000128107 -0.000014196 -0.000352530 -0.000071280 -0.000022748 -0.000140847 -0.000017217 0.000032107 0.000127703 0.000006036 0.000004793 -0.000028133 0.000041288 -0.000029752 0.000145861 -0.000074881 -0.000013577 -0.000049417 0.000004237 0.000007209 0.000053093 0.000104351 0.000017221 -0.000029460 -0.000353052 -0.000031260 0.000015108 0.000021019 -0.000010520 -0.000041669 -0.000003984 -0.000009823 0.000004384 -0.000003038 -0.000003174 -0.000039847 -0.000018683 0.000019367 -0.000018159 0.000010145 0.000018136 0.000010408 -0.000006813 -0.000002481 -0.000006205 -0.000068382 -0.000022491 0.000038425 -0.000045837 0.000012277 -0.000032909 0.000030798 0.000005835 191.54749999999996 AuxInfo=1/0/N:9,11,8,7,12,5,10,6,13,1,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:22ClOOO1C3C3C3C3CC3C3CC3HHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s2;s3s4s12;s7;s8;s9;s9;s9;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000007204 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.54749999999996 0 1 AuxInfo=1/0/N:9,11,8,7,12,5,10,6,13,1,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:22ClOOO1C3C3C3C3CC3C3CC3HHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s2;s3s4s12;s7;s8;s9;s9;s9;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25432.inp" -scrdir="/scratch/" chk=000007204-Freq.chk nprocshared=8 mem=21GB #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 000007204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000354 0.000089 0.031240 0.007737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.381305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.2991609430 156 360 156 52 52 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 0 191.54749999999996 AuxInfo=1/0/N:9,11,8,7,12,5,10,6,13,1,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:22ClOOO1C3C3C3C3CC3C3CC3HHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s2;s3s4s12;s7;s8;s9;s9;s9;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025312 0.000000 9.218487 3.625241 0.000000 8.791233 2.771703 2.332048 0.000000 4.121044 2.383299 6.000411 4.931783 0.000000 4.617951 1.410949 4.802770 4.182530 1.426245 0.000000 2.796423 3.679055 7.224303 6.323165 1.412239 2.431492 0.000000 4.109568 2.496516 5.140379 5.122535 2.478305 1.413951 2.826094 0.000000 5.348687 2.768330 6.219951 4.618452 1.513356 2.548981 2.558032 3.857933 0.000000 1.827135 4.198945 7.439654 6.966840 2.448030 2.790856 1.410339 2.423900 3.848242 0.000000 2.794903 3.768939 6.544015 6.482515 2.862975 2.447533 2.458722 1.414955 4.376161 1.403065 0.000000 6.882297 1.449938 2.368488 2.492546 3.713153 2.442921 4.872759 2.872489 4.216558 5.085919 4.286861 0.000000 8.301913 2.403537 1.404917 1.240828 4.776848 3.725816 6.079911 4.374154 4.853709 6.483194 5.783095 1.522610 0.000000 2.917082 4.553159 8.159932 7.053486 2.171959 3.428537 1.094169 3.920180 2.772287 2.176028 3.443887 5.840527 6.948794 0.000000 4.958229 2.789853 4.570111 5.038884 3.475385 2.194476 3.919714 1.093726 4.742340 3.409155 2.163333 2.575797 4.082185 5.013725 0.000000 5.277787 3.860013 7.317744 5.643635 2.169929 3.467157 2.662435 4.647207 1.102694 4.068851 4.894113 5.309855 5.944723 2.416160 5.619935 0.000000 6.026471 2.742904 5.914304 4.187916 2.170563 2.864263 3.286891 4.204522 1.105157 4.488260 4.876974 4.101837 4.541221 3.540246 4.973893 1.794399 0.000000 6.038867 2.720121 5.884841 4.164589 2.170448 2.852780 3.296827 4.196414 1.104942 4.495531 4.876868 4.077683 4.514441 3.556518 4.961681 1.794901 1.765042 0.000000 2.930183 4.672043 7.061088 7.293136 3.956357 3.442157 3.449205 2.183644 5.469568 2.176376 1.093408 4.951741 6.473886 4.344686 2.493621 5.967413 5.950237 5.950056 0.000000 6.862724 2.128143 2.603405 3.180551 4.090214 2.767251 5.104307 2.850119 4.760144 5.134232 4.199969 1.109452 2.150889 6.111559 2.355114 5.821299 4.524952 4.840788 4.730734 0.000000 6.865610 2.128415 2.596719 3.185617 4.090661 2.768677 5.105714 2.853460 4.759181 5.136987 4.203558 1.109371 2.151211 6.112427 2.359138 5.815802 4.864029 4.503483 4.734844 1.794899 0.000000 10.132460 4.366771 0.995008 2.426460 6.747234 5.636982 8.029133 6.083629 6.793206 8.335875 7.494314 3.250893 1.975776 8.918812 5.554585 7.871550 6.413793 6.384665 8.041858 3.522017 3.518010 0.000000 C9H9ClO3 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 0 191.54749999999996 AuxInfo=1/0/N:9,11,8,7,12,5,10,6,13,1,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1/rA:22ClOOO1C3C3C3C3CC3C3CC3HHHHHHHHH/rB:;;;;s2s5;s5;s6;s5;s1s7;s8s10;s2;s3s4s12;s7;s8;s9;s9;s9;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9042832 0.2709698 0.2379294 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= 5050 NPrTT= 25499 LenC2= 4517 LenP2D= 15286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.99D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1033.02063379544 -1032.96947475552 0.051159039917 -1033.17431311907 -0.204838363544 -1032.91510935648 0.259203762589 -1033.26075469121 -0.345645334730 -1033.28258723590 -0.021832544697 -1033.28354626984 -0.000959033935 -1033.28359914222 -0.000052872377 -1033.28360755751 -0.000008415298 -1033.28360979896 -0.000002241447 -1033.28365531781 -0.000045518851 -1033.28365547923 -0.000000161416 -1033.28365534873 0.000000130498 -1033.28365552293 -0.000000174202 -1033.28365553278 -0.000000009851 -1033.28365553298 -0.000000000201 -1033.28365553302 -0.000000000040 -1033.28365553303 -0.000000000007 -1033.28365553 18 1.029325376165e+03 -4.071569864674e+03 1.189661672033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 2818572288 MDV= 2743489866 LenX= 2743489866 LenY= 2743465089 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= 12246 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 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= 7.84D-15 1.45D-09 XBig12= 2.84D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 9.98D+01 3.45D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 5.55D-01 1.58D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 7.40D-04 4.01D-03. 52 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 1.01D-07 4.12D-05. 12 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 8.28D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 1.38D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.580 4.158 120.223 -0.032 0.061 54.460 287.350 12.848 249.859 -0.070 0.268 81.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.400S 2017-04-14T22:59:23.000+02:00 -100.69995 -18.83003 -18.81190 -18.78924 -10.06052 -9.99175 -9.97750 -9.96457 -9.93032 -9.92493 -9.92441 -9.92061 -9.89298 -9.17897 -7.00472 -6.99094 -6.99073 -1.03802 -0.99211 -0.95901 -0.81081 -0.76673 -0.72112 -0.70983 -0.66335 -0.62915 -0.59154 -0.55224 -0.53245 -0.49974 -0.47007 -0.46508 -0.44189 -0.42951 -0.42503 -0.40506 -0.39487 -0.38174 -0.37507 -0.36004 -0.35596 -0.34144 -0.34111 -0.32565 -0.31340 -0.30082 -0.29656 -0.26663 -0.26581 -0.25382 -0.23570 -0.20099 -0.07005 -0.04982 -0.03927 -0.01367 0.01144 0.04418 0.07702 0.08831 0.09718 0.11059 0.12159 0.12384 0.14313 0.15402 0.16224 0.16394 0.17383 0.17974 0.19574 0.20412 0.23090 0.23518 0.23575 0.26303 0.26449 0.27225 0.27419 0.29469 0.29996 0.30206 0.34238 0.34835 0.35392 0.36259 0.37204 0.37281 0.38234 0.38646 0.39379 0.40299 0.41512 0.43281 0.45641 0.46332 0.47825 0.50383 0.51113 0.51901 0.54871 0.58976 0.60247 0.61333 0.61558 0.62360 0.63202 0.65715 0.69115 0.71966 0.74285 0.74731 0.76561 0.77975 0.79654 0.84000 0.85810 0.87223 0.89611 0.90449 0.93947 0.97748 0.98361 0.99479 1.02905 1.05056 1.07787 1.08039 1.11078 1.15266 1.18407 1.21271 1.26109 1.29277 1.35303 1.41932 1.55733 1.64216 1.78675 5.87829 5.91090 5.91274 8.81214 22.26509 22.37212 22.50364 22.54983 22.56670 22.63474 22.64196 22.69120 22.77224 41.42793 41.49548 41.54607 217.71409 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 O O O C C C C C C C C C H H H H H H H H H -0.069270 -0.249293 -0.423271 -0.190146 0.336168 0.222906 -0.367407 -0.328677 -0.774880 -0.102555 -0.240054 -0.337861 0.162508 0.262506 0.247951 0.214940 0.246688 0.247017 0.254518 0.248255 0.248386 0.391571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O C C C C C C C C C -0.069270 -0.249293 -0.031700 -0.190146 0.336168 0.222906 -0.104901 -0.080726 -0.066235 -0.102555 0.014464 0.158781 0.162508 0.00000 1.05894554e+00 -7.59760688e-01 -3.26495485e-03 1.73579633e+02 4.15781783e+00 1.20222801e+02 -3.24362851e-02 6.07588673e-02 5.44602016e+01 -8.2998 -6.7155 -4.1023 -0.0026 0.0003 0.0009 24.5095 37.3720 78.7130 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 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