Gaussian 09 GINC-KIMIK2067 CBGUSER 000292654 EM64L-G09RevD.01 9-Apr-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 159.5487 0 1 AuxInfo=1/0/N:11,10,9,8,7,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s5;s7s8;s6;s10;s5;s6;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12786.inp" -scrdir="/scratch/" chk=000292654.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 000292654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 (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 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 4 3 6 4 5 7 8 12 10 13 14 9 15 9 16 17 11 18 19 20 1.7136 1.3697 1.4654 1.4153 1.4001 1.3907 1.4004 1.0846 1.4975 1.1052 1.1052 1.4023 1.091 1.3959 1.0905 1.0877 1.3296 1.0964 1.0819 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 1 1 3 3 3 8 2 2 2 10 10 13 4 4 9 5 5 9 7 7 8 6 6 11 10 10 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 5 3 7 7 8 12 12 10 13 14 13 14 14 9 15 15 9 16 16 8 17 17 11 18 18 19 20 20 117.8963 113.4607 126.2622 120.2771 119.3434 120.4111 120.2455 118.8068 121.423 119.7701 102.9158 108.5603 108.558 112.7414 112.7458 110.872 119.5053 120.0435 120.4511 121.0077 119.1718 119.8205 120.1575 119.6023 120.2402 123.0359 113.9083 123.0559 122.8165 124.3323 112.8512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 12 12 2 2 13 13 14 14 4 4 15 15 5 5 16 16 6 6 18 18 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 4 5 10 13 14 1 7 1 7 8 12 8 12 9 15 9 15 9 16 9 16 11 18 11 18 11 18 8 17 8 17 7 17 7 17 19 20 19 20 179.9879 -0.0158 -179.9859 -60.292 60.3163 0.0002 179.9989 -179.9964 0.0022 -179.9965 0.0038 -0.0004 179.9999 179.9958 -0.0065 -0.0029 179.9949 -0.0008 179.9998 179.9989 -0.0006 -179.9962 0.0061 63.2463 -116.7514 -63.2394 116.7629 0.0017 -179.9981 -179.9961 0.0042 0.0002 179.9999 179.9996 -0.0007 -179.9941 0.0027 0.0034 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3638 LenP2D= 12494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.98D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00798 0.00827 0.01752 0.01975 0.02026 0.02052 0.02086 0.02092 0.02092 0.02102 0.02116 0.02127 0.02153 0.03020 0.03020 0.06710 0.07332 0.11060 0.13644 0.13799 0.15986 0.16000 0.16000 0.16004 0.16015 0.16073 0.17936 0.21985 0.22009 0.22549 0.23276 0.24983 0.25946 0.27133 0.28466 0.33115 0.33118 0.33519 0.34250 0.34602 0.34781 0.35096 0.35467 0.35759 0.35855 0.37854 0.41740 0.42049 0.44828 0.45784 0.46131 0.48211 0.52767 0.60361 RFO step: Lambda=-7.74664011D-07. 1 2 3 0.00175075 0.00000116 0.00000000 0.00000058 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43337 2.63574 2.78666 2.68494 2.68155 2.65344 2.67042 2.06700 2.85951 2.09802 2.09800 2.67531 2.06757 2.66632 2.06955 2.06786 2.55933 2.07365 2.06823 2.07387 2.05538 2.04029 2.17639 2.06651 2.08233 2.08170 2.11916 2.09977 2.09790 2.08551 1.85431 1.91202 1.91197 1.94639 1.94621 1.89257 2.08982 2.08348 2.10988 2.10454 2.08142 2.09723 2.08657 2.08936 2.10725 2.17459 1.99714 2.11145 2.11129 2.13618 2.03572 -3.14123 0.00027 3.13704 -1.04142 1.03256 -0.00041 3.14133 3.14126 -0.00018 3.14142 -0.00062 -0.00026 3.14089 -3.14098 0.00080 0.00047 -3.14094 0.00042 -3.14127 -3.14073 0.00076 3.13978 -0.00241 1.05739 -2.08479 -1.06119 2.07981 -0.00030 3.14154 3.14110 -0.00024 -0.00014 3.14120 3.14156 -0.00028 3.14103 -0.00080 0.00006 3.14141 0.00000 -0.00019 0.00010 0.00004 0.00020 0.00005 0.00006 -0.00006 0.00003 -0.00001 0.00000 0.00006 -0.00002 -0.00007 0.00003 0.00001 -0.00006 0.00001 0.00004 0.00002 0.00042 -0.00011 0.00022 -0.00011 -0.00006 -0.00002 0.00008 0.00000 0.00006 -0.00006 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00005 0.00001 -0.00006 -0.00001 0.00006 -0.00005 0.00001 -0.00004 0.00004 0.00005 0.00006 -0.00011 0.00001 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 -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 -0.00017 0.00037 0.00008 -0.00008 -0.00003 -0.00005 0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00013 0.00009 0.00005 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00008 0.00039 -0.00028 0.00029 -0.00001 -0.00008 0.00017 -0.00010 0.00010 -0.00006 -0.00005 -0.00004 0.00002 0.00008 -0.00001 -0.00003 -0.00003 0.00016 -0.00009 -0.00007 -0.00012 -0.00002 0.00013 -0.00004 -0.00016 0.00020 -0.00002 0.00014 -0.00012 -0.00004 -0.00015 0.00020 0.00001 0.00003 0.00020 0.00018 0.00021 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00012 0.00014 0.00012 0.00013 0.00018 0.00019 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00012 -0.00074 0.00009 0.00013 0.00038 0.00012 0.00009 -0.00014 -0.00002 -0.00001 0.00000 0.00023 -0.00014 -0.00020 0.00008 0.00003 -0.00015 0.00003 0.00005 -0.00005 0.00088 -0.00012 0.00041 -0.00029 -0.00013 -0.00025 0.00038 -0.00011 0.00035 -0.00024 0.00008 -0.00008 -0.00009 -0.00006 -0.00005 0.00019 -0.00026 0.00016 0.00009 0.00028 0.00014 -0.00042 -0.00001 0.00047 -0.00046 0.00001 -0.00035 0.00033 0.00030 0.00049 -0.00079 0.00040 0.00041 0.00012 0.00005 0.00018 0.00005 0.00000 0.00004 -0.00001 0.00000 0.00004 0.00002 0.00006 -0.00005 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00099 -0.00104 -0.00091 -0.00096 -0.00108 -0.00113 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00009 -0.00004 -0.00004 -0.00005 -0.00037 0.00018 0.00005 0.00035 0.00007 0.00009 -0.00015 0.00003 -0.00002 -0.00001 0.00010 -0.00005 -0.00015 0.00006 0.00003 -0.00013 0.00003 0.00008 0.00003 0.00127 -0.00041 0.00070 -0.00030 -0.00021 -0.00007 0.00028 0.00000 0.00030 -0.00029 0.00005 -0.00006 -0.00001 -0.00006 -0.00008 0.00016 -0.00010 0.00008 0.00002 0.00017 0.00012 -0.00029 -0.00005 0.00031 -0.00026 -0.00001 -0.00021 0.00021 0.00026 0.00034 -0.00060 0.00041 0.00044 0.00031 0.00023 0.00039 0.00004 -0.00003 0.00001 -0.00005 0.00002 0.00006 0.00005 0.00009 -0.00005 -0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00005 -0.00004 -0.00087 -0.00091 -0.00079 -0.00083 -0.00090 -0.00094 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00007 -0.00008 -0.00003 -0.00004 3.43332 2.63537 2.78684 2.68500 2.68190 2.65351 2.67051 2.06685 2.85954 2.09799 2.09799 2.67541 2.06752 2.66617 2.06961 2.06789 2.55920 2.07367 2.06830 2.07390 2.05665 2.03988 2.17709 2.06621 2.08212 2.08163 2.11944 2.09977 2.09819 2.08522 1.85435 1.91196 1.91196 1.94633 1.94613 1.89274 2.08972 2.08356 2.10990 2.10470 2.08154 2.09694 2.08652 2.08967 2.10699 2.17458 1.99694 2.11167 2.11155 2.13651 2.03512 -3.14082 0.00071 3.13736 -1.04118 1.03295 -0.00037 3.14130 3.14127 -0.00024 3.14144 -0.00056 -0.00021 3.14097 -3.14102 0.00075 0.00049 -3.14093 0.00041 -3.14128 -3.14078 0.00072 3.13890 -0.00331 1.05660 -2.08562 -1.06209 2.07888 -0.00029 3.14151 3.14112 -0.00026 -0.00016 3.14123 3.14153 -0.00027 3.14096 -0.00088 0.00003 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000415 0.000068 0.005390 0.001750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.445455e-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 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 4 3 6 4 5 7 8 12 10 13 14 9 15 9 16 17 11 18 19 20 1.8169 1.3948 1.4746 1.4208 1.419 1.4041 1.4131 1.0938 1.5132 1.1102 1.1102 1.4157 1.0941 1.411 1.0952 1.0943 1.3543 1.0973 1.0945 1.0974 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 4 1 1 3 3 3 8 2 2 2 10 10 13 4 4 9 5 5 9 7 7 8 6 6 11 10 10 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 5 3 7 7 8 12 12 10 13 14 13 14 14 9 15 15 9 16 16 8 17 17 11 18 18 19 20 20 117.7648 116.8999 124.698 118.4022 119.3086 119.2727 121.4188 120.3081 120.2007 119.4912 106.244 109.5507 109.5478 111.52 111.5096 108.4365 119.738 119.3746 120.8873 120.5811 119.2564 120.1625 119.5519 119.7114 120.7367 124.5948 114.4278 120.9774 120.9682 122.3938 116.638 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 6 3 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 12 12 2 2 13 13 14 14 4 4 15 15 5 5 16 16 6 6 18 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 4 5 10 13 14 1 7 1 7 8 12 8 12 9 15 9 15 9 16 9 16 11 18 11 18 11 18 8 17 8 17 7 17 7 17 19 20 19 -179.9794 0.0156 179.7393 -59.6688 59.1613 -0.0236 179.9849 179.981 -0.0105 179.9899 -0.0355 -0.0151 179.9595 -179.9647 0.0459 0.0268 -179.9627 0.0243 -179.9818 -179.9504 0.0435 179.8959 -0.1379 60.5842 -119.4496 -60.8017 119.1646 -0.0174 179.9969 179.9719 -0.0139 -0.0079 179.9777 179.9982 -0.0162 179.9678 -0.0461 0.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.5487 AuxInfo=1/0/N:11,10,9,8,7,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s5;s7s8;s6;s10;s5;s6;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.810424 0.000000 2.704924 1.369727 0.000000 1.713589 2.328729 1.415346 0.000000 4.009088 2.470834 1.400091 2.441649 0.000000 4.263207 1.465401 2.429358 3.685686 2.888262 0.000000 2.698760 3.622617 2.433181 1.390750 2.821787 4.858390 0.000000 4.501955 3.709383 2.410577 2.788478 1.400390 4.286170 2.425185 0.000000 3.996979 4.157487 2.794291 2.412779 2.433839 5.096638 1.402266 1.395876 0.000000 4.683215 2.317521 3.617760 4.625559 4.335711 1.497499 5.940018 5.718767 6.397802 0.000000 6.003428 3.601182 4.836659 5.926561 5.360253 2.486197 7.213471 6.760629 7.570488 1.329580 0.000000 4.877286 2.781468 2.172541 3.433779 1.084583 2.609593 3.906253 2.155385 3.411062 4.105075 4.918009 0.000000 4.779994 2.097582 2.710724 4.017027 2.837422 1.105187 5.052257 4.179018 5.114409 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-0.00010 0.17697 -0.03183 -0.04565 0.53552 0.00037 0.22150 -0.02031 0.88599 -0.31702 0.56431 -0.13444 -0.07979 0.48603 0.00554 -0.23068 -0.16308 0.80945 -2.35111 -0.09037 1.13393 0.33095 -1.37633 -2.34415 -0.44624 0.37437 0.00000 -0.00143 0.03380 0.03693 0.00385 -0.03757 0.01589 -0.04834 -0.01591 0.00434 0.00115 0.07529 -0.01582 0.02108 0.00715 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|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 0.74381 1.22405 0.97436 1.00971 1.08985 0.91651 1.80135 1.78687 1.80079 0.22691 0.22813 0.22763 0.91173 0.72720 0.89703 0.88781 0.60146 0.92517 1.13231 0.85933 0.94554 0.89947 0.98770 1.16663 1.29213 0.17486 0.35201 0.45942 1.17437 0.81396 0.77758 0.21519 0.78386 0.94168 0.84135 -0.06052 -0.14120 0.15115 1.17429 0.81393 0.74294 0.67532 0.94572 0.81432 0.86190 0.10716 0.00270 0.23857 1.17428 0.81416 0.74855 0.49985 0.93514 0.90350 0.81964 0.05313 0.13006 0.26986 1.17438 0.81412 0.75208 0.63962 0.81153 0.83812 0.95764 0.06094 0.09386 0.17884 1.17437 0.81407 0.75474 0.49861 0.91149 0.92834 0.78702 0.01297 0.10587 0.21774 1.17438 0.81412 0.75407 0.52071 0.91529 0.92741 0.77837 -0.00428 0.12262 0.22717 1.17435 0.81418 0.75305 0.51361 0.94338 0.89625 0.79148 0.14773 -0.01143 0.22069 1.17446 0.81408 0.76538 0.44735 0.91027 0.91872 0.76521 -0.02187 0.11674 0.21199 1.17438 0.81429 0.75362 0.56144 0.94712 0.92310 0.77408 0.13945 0.20958 0.26768 0.51954 0.22578 0.51280 0.25896 0.51280 0.25894 0.51408 0.23260 0.51809 0.25263 0.51839 0.24697 0.50881 0.22924 0.51817 0.25263 0.52021 0.26060 0.2805 2.6515 -0.8541 2.7998 -61.2424 -69.2193 -75.0516 1.8581 -1.1081 -2.3907 7.2620 -0.7149 -6.5471 1.8581 -1.1081 -2.3907 5.8028 69.3617 -1.8505 5.0425 20.9448 -2.0019 4.7855 20.3146 -5.2655 -0.3831 -2081.4901 -828.6799 -172.0380 -77.6496 47.8925 -93.4684 106.7947 66.4774 123.1484 -492.4024 -463.7578 -170.1706 9.4099 24.3112 -24.9863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,7,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s5;s7s8;s6;s10;s5;s6;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.960867 0.000000 2.801243 1.394773 0.000000 1.816862 2.399433 1.420811 0.000000 4.115123 2.492454 1.419016 2.439325 0.000000 4.427147 1.474637 2.456872 3.746730 2.892800 0.000000 2.787011 3.703185 2.463792 1.404140 2.828180 4.919974 0.000000 4.624975 3.763453 2.456509 2.808128 1.413128 4.305533 2.442422 0.000000 4.109491 4.239367 2.847086 2.438842 2.452856 5.148397 1.415714 1.410955 0.000000 4.950251 2.390117 3.702749 4.780425 4.375265 1.513187 6.091355 5.781440 6.517273 0.000000 6.298967 3.696647 4.938203 6.096069 5.404149 2.539901 7.372560 6.814743 7.686584 1.354337 0.000000 4.985207 2.770540 2.184391 3.437284 1.093809 2.570876 3.921914 2.171452 3.438146 4.075138 4.889061 0.000000 4.951423 2.121998 2.746490 4.077263 2.838603 1.110222 5.108403 4.185847 5.155561 2.180560 2.900249 2.331042 0.000000 4.951869 2.121957 2.742855 4.074637 2.831755 1.110215 5.104318 4.178991 5.149816 2.180425 2.901399 2.322305 1.801330 0.000000 2.898807 4.561554 3.446965 2.162368 3.922163 5.875629 1.094111 3.440852 2.188981 6.941553 8.258153 5.015939 6.106145 6.102505 0.000000 5.720122 4.655737 3.442975 3.903265 2.170021 4.950185 3.437777 1.095161 2.177838 6.460819 7.364144 2.486827 4.699096 4.691571 4.352518 0.000000 4.963528 5.333233 3.941336 3.428412 3.447434 6.221104 2.176533 2.183215 1.094266 7.606133 8.760959 4.344337 6.183341 6.177286 2.519756 2.520504 0.000000 4.380732 2.415687 3.810109 4.611251 4.779246 2.206176 5.997105 6.130463 6.650507 1.097326 2.137334 4.711308 2.952393 2.950758 6.719193 6.938835 7.743182 0.000000 6.855124 4.516544 5.836673 6.890313 6.423373 3.532701 8.219685 7.836499 8.639744 2.134831 1.094458 5.961875 3.924434 3.924929 9.044863 8.426394 9.724769 2.482298 0.000000 7.014682 4.203574 5.270758 6.557543 5.453197 2.819518 7.734334 6.825679 7.853895 2.152010 1.097443 4.744245 2.921380 2.924178 8.694632 7.221741 8.891800 3.126162 1.865277 0.000000 1.4469115 0.5741488 0.4121395 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3625 LenP2D= 12390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.54D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.731904205973 -882.777065094718 -0.045160888745 -882.894513400873 -0.117448306155 -882.907436065791 -0.012922664919 -882.935737405510 -0.028301339719 -882.936374753547 -0.000637348036 -882.936426877888 -0.000052124341 -882.936445240494 -0.000018362607 -882.936492107405 -0.000046866911 -882.936491803922 0.000000303483 -882.936492250780 -0.000000446857 -882.936492323139 -0.000000072359 -882.936492327124 -0.000000003985 -882.936492327421 -0.000000000297 -882.936492327436 -0.000000000015 -882.936492327438 -0.000000000003 -882.936492327 16 8.801293318336e+02 -3.366449964586e+03 9.592120460262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10343583e-01 1.04318206e+00 -3.36038902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016828489 -0.043049502 0.013136713 0.009741622 0.000530222 -0.000536651 -0.003615051 -0.008636636 0.002926672 -0.014953008 0.030928297 -0.009334688 0.001372654 0.002976398 -0.001003613 -0.006052974 -0.007620369 0.002640992 -0.007323968 -0.004050365 0.001527440 -0.004445316 0.010946462 -0.003344658 -0.010151506 0.001270410 -0.000084097 -0.011290421 -0.004960656 0.001961224 0.024625169 0.003382223 -0.001905944 0.004441192 0.004014180 -0.001408840 0.001459707 0.004143150 -0.001706264 0.001446476 0.004330322 -0.001109550 -0.000839277 -0.002201070 0.000741463 -0.001343749 0.003001982 -0.000915753 -0.004656717 0.000675600 -0.000054721 0.001846131 0.000115935 -0.000096414 0.006392935 -0.008180106 0.002394320 -0.003482389 0.012383523 -0.003827630 0.043049502 0.009491886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.945863566658 -882.945873766856 -0.000010200198 -882.945871968596 0.000001798259 -882.945874369155 -0.000002400558 -882.945874406344 -0.000000037189 -882.945874408945 -0.000000002601 -882.945874409423 -0.000000000478 -882.945874409435 -0.000000000013 -882.945874409445 -0.000000000010 -882.945874409 9 8.794972971100e+02 -3.339541259248e+03 9.461283816511e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 O O O O O O O O O O O O O O O O O O O O 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 -100.698209 -18.803747 -9.981447 -9.969843 -9.964715 -9.921133 -9.919929 -9.918495 -9.918461 -9.913960 -9.904122 -9.177081 -7.003109 -6.989148 -6.988464 -0.983174 -0.806403 -0.759229 -0.730884 -0.685343 -0.671520 -0.631915 -0.561833 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|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 0.74383 1.22402 0.97466 1.01016 1.09012 0.92411 1.80159 1.78502 1.80082 0.22726 0.22878 0.22796 0.91015 0.69690 0.89353 0.92405 0.62739 0.94492 1.13234 0.85932 0.94668 0.90662 0.97317 1.16160 1.29373 0.18442 0.35120 0.45845 1.17442 0.81400 0.77542 0.25224 0.77692 0.93035 0.83620 -0.06161 -0.13878 0.15583 1.17443 0.81394 0.73879 0.72084 0.93196 0.77083 0.84905 0.07684 -0.00057 0.23556 1.17432 0.81418 0.74895 0.51511 0.93023 0.89362 0.81244 0.05377 0.11993 0.27136 1.17439 0.81416 0.74908 0.64309 0.81304 0.82992 0.95437 0.06270 0.10105 0.17364 1.17440 0.81410 0.75581 0.51313 0.90554 0.92355 0.78311 0.01964 0.09799 0.22067 1.17441 0.81414 0.75431 0.53184 0.90754 0.92371 0.77340 -0.00199 0.12635 0.22876 1.17439 0.81420 0.75330 0.52557 0.93885 0.88777 0.78617 0.14378 -0.00533 0.22347 1.17449 0.81411 0.76467 0.45986 0.89565 0.91894 0.76019 -0.02204 0.12031 0.22256 1.17443 0.81433 0.75272 0.57886 0.93321 0.91326 0.76943 0.13864 0.20356 0.27094 0.51603 0.23426 0.51060 0.26113 0.51063 0.26147 0.51145 0.23358 0.51537 0.25569 0.51480 0.25122 0.50913 0.23513 0.51188 0.26172 0.51259 0.27379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.035277 -0.267530 0.485001 -0.311680 -0.333911 -0.315439 -0.207942 -0.232462 -0.242164 -0.108732 -0.549378 0.249702 0.228265 0.227904 0.254967 0.228943 0.233974 0.255746 0.226395 0.213617 0.00000 4.67757671e-02 1.19751298e+00 -3.80580881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1189 3.0438 -0.9673 3.1960 -60.2415 -70.2856 -75.6623 1.2324 -0.9551 -2.2668 8.4883 -1.5558 -6.9325 1.2324 -0.9551 -2.2668 7.5370 79.2980 -3.9904 7.0630 22.4975 -2.3543 6.1860 22.9249 -6.8399 -0.6052 -2146.4939 -898.4324 -180.2517 -110.7853 58.7169 -119.6824 116.7941 76.4483 134.2609 -518.3534 -483.7619 -183.2686 11.4808 27.1496 -33.6804 0 -882.9458744 7.304E-9 9.465E-5 6.3108287,-1.1566893,-5.1541394,0.9162838,-0.7100896,-1.6853273 C01 [X(C9H9Cl1O1)] 0.0467758 1.197513 -0.3805809 @ 0.000010313 0.000002294 -0.000000973 -0.000369923 0.000108804 -0.000039354 0.000401119 -0.000220665 0.000060186 -0.000018286 0.000038224 -0.000013974 -0.000024369 0.000134972 -0.000044688 0.000129202 -0.000020685 0.000007252 -0.000028652 -0.000100712 0.000033278 -0.000035394 -0.000058016 0.000020247 -0.000004033 0.000065403 -0.000018569 0.000150192 0.000039722 -0.000018954 -0.000223930 -0.000081968 0.000023597 -0.000080967 -0.000010560 0.000002898 0.000007992 -0.000012801 0.000004351 0.000008910 -0.000019936 0.000019392 0.000005310 0.000016490 -0.000007331 -0.000043667 0.000013100 -0.000002061 -0.000005461 0.000052807 -0.000018361 -0.000038457 -0.000003676 0.000015225 0.000074569 0.000044360 -0.000013878 0.000085533 0.000012841 -0.000008287 159.5487 AuxInfo=1/0/N:11,10,9,8,7,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s5;s7s8;s6;s10;s5;s6;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292654 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,10,9,8,7,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s5;s7s8;s6;s10;s5;s6;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13178.inp" -scrdir="/scratch/" chk=000292654-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 000292654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 (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| 0.000426 0.000099 0.016429 0.006289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.054403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.9697109780 136 312 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,7,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s5;s7s8;s6;s10;s5;s6;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.960866 0.000000 2.801243 1.394773 0.000000 1.816862 2.399433 1.420811 0.000000 4.115123 2.492453 1.419017 2.439326 0.000000 4.427147 1.474637 2.456872 3.746731 2.892800 0.000000 2.787011 3.703185 2.463792 1.404139 2.828180 4.919974 0.000000 4.624975 3.763452 2.456509 2.808128 1.413128 4.305533 2.442422 0.000000 4.109491 4.239366 2.847086 2.438842 2.452856 5.148397 1.415714 1.410954 0.000000 4.950251 2.390117 3.702749 4.780425 4.375265 1.513187 6.091355 5.781440 6.517273 0.000000 6.298966 3.696647 4.938202 6.096069 5.404148 2.539900 7.372560 6.814743 7.686583 1.354337 0.000000 4.985207 2.770539 2.184391 3.437284 1.093808 2.570876 3.921914 2.171452 3.438145 4.075139 4.889061 0.000000 4.951423 2.121999 2.746490 4.077263 2.838602 1.110223 5.108403 4.185847 5.155560 2.180561 2.900249 2.331042 0.000000 4.951869 2.121956 2.742855 4.074637 2.831755 1.110215 5.104318 4.178992 5.149816 2.180425 2.901398 2.322306 1.801330 0.000000 2.898807 4.561554 3.446966 2.162368 3.922163 5.875629 1.094111 3.440852 2.188981 6.941553 8.258153 5.015938 6.106145 6.102505 0.000000 5.720122 4.655737 3.442976 3.903265 2.170022 4.950186 3.437776 1.095161 2.177837 6.460819 7.364144 2.486827 4.699097 4.691572 4.352518 0.000000 4.963529 5.333232 3.941336 3.428411 3.447435 6.221104 2.176533 2.183216 1.094267 7.606134 8.760958 4.344337 6.183341 6.177287 2.519756 2.520504 0.000000 4.380732 2.415687 3.810109 4.611252 4.779246 2.206176 5.997106 6.130464 6.650507 1.097327 2.137334 4.711308 2.952393 2.950758 6.719193 6.938836 7.743182 0.000000 6.855124 4.516544 5.836673 6.890314 6.423373 3.532701 8.219686 7.836499 8.639744 2.134831 1.094459 5.961875 3.924434 3.924928 9.044863 8.426394 9.724769 2.482298 0.000000 7.014681 4.203574 5.270757 6.557543 5.453196 2.819518 7.734334 6.825678 7.853894 2.152010 1.097443 4.744245 2.921380 2.924178 8.694632 7.221741 8.891800 3.126162 1.865277 0.000000 C9H9ClO 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 0 159.5487 AuxInfo=1/0/N:11,10,9,8,7,5,6,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClOC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s1s3;s3;s2;s4;s5;s7s8;s6;s10;s5;s6;s6;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.4469114 0.5741488 0.4121395 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= 3916 NPrTT= 19563 LenC2= 3625 LenP2D= 12390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.54D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.762405486081 -882.797809447432 -0.035403961351 -882.904027345393 -0.106217897961 -882.911046914441 -0.007019569047 -882.944945426017 -0.033898511577 -882.945600086170 -0.000654660153 -882.945653494011 -0.000053407841 -882.945683204661 -0.000029710650 -882.945683999759 -0.000000795098 -882.945887741449 -0.000203741690 -882.945887808608 -0.000000067159 -882.945887756374 0.000000052234 -882.945887899165 -0.000000142791 -882.945887904954 -0.000000005790 -882.945887905114 -0.000000000160 -882.945887905150 -0.000000000035 -882.945887905170 -0.000000000020 -882.945887905 17 8.794971839221e+02 -3.339540801192e+03 9.461280183871e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 2.71D+02 9.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 6.81D+01 1.99D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 5.51D-01 1.30D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 2.73D-04 2.30D-03. 43 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 4.79D-08 2.80D-05. 9 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 5.09D-12 3.80D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 8.12D-16 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 294 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.251 4.069 122.414 0.052 -0.038 46.654 262.033 6.902 243.679 0.147 -0.060 67.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT523.600S Mon Apr 9 21:27:47 2018 -100.69823 -18.80375 -9.98145 -9.96984 -9.96472 -9.92114 -9.91993 -9.91850 -9.91846 -9.91396 -9.90412 -9.17710 -7.00312 -6.98916 -6.98848 -0.98318 -0.80641 -0.75923 -0.73088 -0.68534 -0.67152 -0.63192 -0.56183 -0.54512 -0.51508 -0.49219 -0.44547 -0.43611 -0.43195 -0.41309 -0.40552 -0.38633 -0.37495 -0.36120 -0.34313 -0.33090 -0.32101 -0.29399 -0.29365 -0.28735 -0.25997 -0.23675 -0.22761 -0.20122 -0.04949 -0.04150 -0.03333 -0.01459 0.04162 0.08864 0.09316 0.09792 0.12168 0.12597 0.13381 0.14157 0.14910 0.16488 0.18189 0.18442 0.19479 0.21917 0.23489 0.24605 0.25302 0.25855 0.27835 0.28071 0.30090 0.30966 0.31975 0.33098 0.33648 0.35471 0.35680 0.36073 0.36445 0.37998 0.38141 0.39310 0.39641 0.41157 0.41379 0.42715 0.42775 0.46008 0.47960 0.50132 0.53030 0.53740 0.56654 0.59463 0.60177 0.61643 0.63886 0.68322 0.68629 0.73143 0.74151 0.80684 0.81358 0.85319 0.88691 0.90341 0.91357 0.94309 0.96076 0.99721 1.03108 1.07012 1.07865 1.09688 1.14659 1.15868 1.17655 1.18972 1.26454 1.29872 1.33893 1.45884 1.79247 5.88285 5.91677 5.91732 8.83092 22.25323 22.39382 22.51470 22.55313 22.56265 22.63206 22.65689 22.67620 22.76235 41.55385 217.73351 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 Cl O C C C C C C C C C H H H H H H H H H -0.035367 -0.267504 0.485011 -0.311616 -0.333938 -0.315390 -0.207925 -0.232480 -0.242157 -0.108819 -0.549300 0.249697 0.228249 0.227892 0.254968 0.228962 0.233970 0.255767 0.226380 0.213599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.035367 -0.267504 0.485011 -0.311616 -0.084240 0.140751 0.047043 -0.003518 -0.008187 0.146948 -0.109322 0.00000 2.62180073e-01 -1.22983460e+00 -7.97768457e-04 1.53251127e+02 4.06864073e+00 1.22413654e+02 5.22557288e-02 -3.81509983e-02 4.66538728e+01 -98.0831 -7.5409 -0.0034 -0.0024 0.0010 4.4465 6.9936 55.3584 90.2990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -98.0796 55.3505 90.2922 115.6284 152.2327 205.4184 261.1504 281.3552 375.8924 394.9870 440.5186 515.6109 539.2544 562.0079 586.9058 671.3995 709.6544 749.8846 798.4770 835.9391 908.4644 923.3961 936.8994 968.2526 986.2753 993.8743 1016.9043 1023.7439 1042.2743 1130.4732 1138.9227 1172.3843 1194.4290 1233.4364 1265.3387 1277.5364 1338.2738 1380.8871 1427.4902 1429.4802 1458.4242 1477.2720 1575.0468 1604.6069 1663.2196 2944.6328 3000.3526 3093.3018 3134.4760 3138.8657 3154.3972 3166.4905 3177.7732 3204.8237 1.9320 4.7489 5.2103 2.1283 4.3767 6.0627 5.4542 4.4156 4.0087 9.2008 3.2327 4.1219 3.4056 1.4463 7.5847 6.9811 3.4216 1.2936 5.9515 1.4161 1.9212 1.3623 1.3197 1.3103 1.0909 5.0500 1.6100 7.5492 2.0195 1.6383 1.9761 1.0659 1.0583 2.8639 1.4685 1.3301 1.3335 6.5662 1.7815 1.4401 1.4551 1.6129 6.2879 7.1797 4.9563 1.0550 1.1059 1.0619 1.0941 1.0856 1.0899 1.0939 1.1004 1.1136 0.0109 0.0086 0.0250 0.0168 0.0598 0.1507 0.2192 0.2059 0.3337 0.8457 0.3696 0.6456 0.5835 0.2692 1.5393 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