Gaussian 09 GINC-KIMIK2028 CBGUSER 000252037 EM64L-G09RevD.01 8-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 215.56889999999993 0 1 AuxInfo=1/0/N:15,14,10,9,7,13,5,12,8,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s5;s6;s2s3s8;s1s9;s4s8;s10s12;s13;s7;s9;s10;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10918.inp" -scrdir="/scratch/" chk=000252037.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252037 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 12 12 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 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 12 13 14 15 15 15 12 6 11 11 13 6 7 9 10 8 16 11 13 12 17 14 18 14 15 19 20 21 22 1.7191 1.3587 1.451 1.199 1.2131 1.4116 1.4384 1.4179 1.4178 1.3637 1.1015 1.4515 1.5019 1.3822 1.0925 1.3799 1.0914 1.4181 1.49 1.0939 1.1024 1.1004 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 6 6 7 2 2 5 5 5 8 7 7 11 5 5 12 6 6 14 2 2 3 1 1 9 4 4 8 10 10 12 13 13 13 20 20 21 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 7 9 9 5 10 10 8 16 16 11 13 13 12 17 17 14 18 18 3 8 8 9 14 14 8 15 15 12 19 19 20 21 22 21 22 22 121.4618 118.1795 118.3238 123.4967 121.7725 116.0245 122.203 120.8685 119.0136 120.1179 121.474 118.5304 119.9956 119.0095 119.8168 121.1737 118.4735 119.1623 122.3641 110.8184 116.2436 132.938 119.5134 118.1806 122.306 119.2194 122.9299 117.8506 119.6842 120.8289 119.4869 112.2166 111.4527 112.2165 107.6738 105.2613 107.6751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 11 11 6 6 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 16 16 7 7 13 13 7 7 11 11 5 5 17 17 6 6 18 18 1 1 9 9 4 4 4 8 8 8 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 5 10 3 8 2 10 2 10 8 16 8 16 12 17 12 17 14 18 14 18 11 13 11 13 2 3 2 3 4 15 4 15 1 14 1 14 12 19 12 19 10 19 10 19 20 21 22 20 21 22 0.0004 -179.9999 -179.9923 0.0078 -0.0056 179.9948 179.9959 -0.0038 0.002 -179.9962 -179.9995 0.0023 0.0017 -179.9975 -179.9968 0.004 -179.9965 0.0029 0.0032 -179.9974 0.0065 -179.9949 -179.9953 0.0033 -0.0112 179.9889 179.9902 -0.0097 -0.031 179.9653 179.9676 -0.0361 -179.9987 0.0009 0.0005 -179.9999 -0.0006 179.9997 -179.9999 0.0004 179.9981 -0.0021 -0.0015 179.9982 120.8299 -0.024 -120.8795 -59.1663 179.9798 59.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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= 5886 NPrTT= 30225 LenC2= 5262 LenP2D= 17960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.37D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00740 0.00898 0.01301 0.01465 0.01563 0.01784 0.01873 0.01927 0.01989 0.01994 0.02029 0.02094 0.02102 0.02147 0.02190 0.02225 0.03389 0.07381 0.07494 0.12562 0.14018 0.16001 0.16006 0.16028 0.16089 0.16420 0.16773 0.22523 0.22861 0.23826 0.24481 0.24961 0.25000 0.25034 0.25120 0.25988 0.28360 0.29476 0.32987 0.33308 0.33423 0.33494 0.33617 0.33723 0.34384 0.34582 0.34721 0.35783 0.39094 0.39477 0.40483 0.42733 0.44388 0.47157 0.47425 0.48765 0.49380 0.53302 0.90532 1.04637 RFO step: Lambda=-1.05114093D-06. 1 2 0.00060708 0.00000063 0.00000187 0.00000179 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.43583 2.62657 2.77778 2.34824 2.39407 2.69960 2.71597 2.69581 2.66783 2.62446 2.07398 2.78127 2.86812 2.64118 2.06768 2.65849 2.06548 2.68175 2.86069 2.06651 2.08796 2.07944 2.08786 2.14033 2.05527 2.07584 2.15208 2.11014 2.05436 2.11869 2.14119 2.10465 2.03735 2.10620 2.05011 2.12688 2.07704 2.09302 2.11312 2.07844 2.08679 2.11795 2.01335 2.01325 2.25659 2.08577 2.06974 2.12768 2.06599 2.11549 2.10170 2.08868 2.10039 2.09412 1.93817 1.89880 1.93862 1.92509 1.83753 1.92544 0.00046 -3.14111 3.14054 -0.00047 -0.00006 3.14151 -3.14066 0.00091 -0.00032 -3.14102 3.14023 -0.00047 0.00002 3.14104 -3.14051 0.00050 3.14061 -0.00084 -0.00096 3.14078 0.00029 -3.14067 3.14103 0.00007 0.00009 -3.14082 3.14102 0.00011 -0.00409 3.13657 3.13814 -0.00438 3.13949 -0.00090 -0.00152 3.14128 0.00008 -3.14144 3.14153 0.00000 -3.13954 0.00198 0.00086 -3.14080 2.12129 -0.00062 -2.12324 -1.01935 -3.14125 1.01931 -0.00016 0.00014 -0.00039 0.00015 -0.00008 -0.00003 0.00008 -0.00006 -0.00001 -0.00010 -0.00001 0.00033 0.00018 0.00009 0.00004 -0.00006 0.00001 0.00011 0.00002 0.00003 0.00000 0.00006 0.00001 0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00005 0.00005 -0.00005 -0.00014 0.00019 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00008 0.00001 -0.00010 0.00007 0.00003 -0.00010 -0.00008 0.00005 0.00003 0.00006 -0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -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 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00066 0.00005 -0.00093 -0.00017 -0.00038 -0.00024 0.00022 0.00002 0.00004 -0.00023 -0.00003 0.00057 0.00011 0.00002 0.00004 -0.00009 0.00003 0.00028 -0.00012 -0.00001 0.00005 0.00011 0.00004 0.00024 0.00002 -0.00009 0.00007 -0.00006 -0.00018 0.00024 -0.00010 -0.00047 0.00058 -0.00004 -0.00029 0.00033 0.00004 0.00004 -0.00008 -0.00014 -0.00017 0.00031 0.00025 -0.00005 -0.00019 -0.00004 0.00012 -0.00008 -0.00004 -0.00004 0.00010 0.00003 0.00000 -0.00002 0.00048 0.00000 0.00049 -0.00044 -0.00012 -0.00043 -0.00003 -0.00004 -0.00025 0.00014 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00006 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00003 0.00001 0.00002 0.00011 0.00011 0.00006 0.00005 -0.00018 0.00028 -0.00017 0.00029 -0.00038 -0.00004 -0.00039 -0.00005 0.00000 0.00001 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00024 0.00046 -0.00034 -0.00010 0.00012 -0.00011 0.00043 -0.00127 0.00028 0.00010 -0.00007 0.00017 -0.00015 -0.00010 -0.00011 -0.00004 0.00061 0.00035 0.00019 0.00005 -0.00002 -0.00001 -0.00001 0.00003 0.00007 -0.00002 0.00011 -0.00001 0.00010 0.00000 -0.00004 0.00004 -0.00009 0.00001 0.00008 -0.00003 -0.00006 0.00009 -0.00021 -0.00006 0.00027 0.00013 -0.00003 -0.00010 -0.00008 -0.00006 0.00014 0.00050 0.00022 -0.00072 0.00022 0.00003 -0.00025 -0.00013 0.00022 -0.00008 0.00017 0.00006 -0.00023 -0.00025 -0.00003 -0.00025 0.00023 0.00009 0.00022 0.00048 0.00059 0.00239 -0.00139 0.00037 0.00026 0.00009 -0.00002 -0.00024 -0.00059 0.00006 -0.00030 0.00007 0.00010 -0.00023 -0.00020 -0.00014 -0.00011 -0.00004 0.00000 -0.00075 -0.00076 -0.00041 -0.00042 0.00150 -0.00292 0.00152 -0.00290 -0.00005 -0.00002 -0.00006 -0.00003 0.00001 -0.00006 -0.00003 -0.00010 0.00004 0.00000 0.00001 -0.00003 -0.00007 -0.00002 0.00000 0.00005 0.00026 0.00015 0.00006 0.00022 0.00012 0.00002 -0.00077 0.00049 -0.00220 0.00012 -0.00027 -0.00030 0.00039 -0.00013 -0.00006 -0.00034 -0.00007 0.00118 0.00046 0.00021 0.00009 -0.00012 0.00002 0.00027 -0.00009 0.00006 0.00002 0.00022 0.00002 0.00034 0.00002 -0.00013 0.00011 -0.00015 -0.00016 0.00031 -0.00013 -0.00054 0.00067 -0.00025 -0.00036 0.00060 0.00017 0.00001 -0.00018 -0.00022 -0.00023 0.00045 0.00074 0.00017 -0.00091 0.00018 0.00015 -0.00033 -0.00018 0.00017 0.00001 0.00019 0.00006 -0.00025 0.00023 -0.00003 0.00024 -0.00021 -0.00003 -0.00021 0.00045 0.00055 0.00214 -0.00125 0.00033 0.00022 0.00007 -0.00003 -0.00023 -0.00053 0.00004 -0.00026 0.00006 0.00007 -0.00020 -0.00019 -0.00012 -0.00008 -0.00002 0.00002 -0.00064 -0.00066 -0.00035 -0.00037 0.00132 -0.00264 0.00134 -0.00261 -0.00043 -0.00006 -0.00045 -0.00008 0.00001 -0.00004 0.00000 -0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00026 0.00039 0.00052 -0.00012 0.00001 0.00014 3.43506 2.62706 2.77558 2.34835 2.39379 2.69930 2.71636 2.69568 2.66778 2.62412 2.07391 2.78245 2.86858 2.64140 2.06776 2.65837 2.06550 2.68202 2.86060 2.06657 2.08798 2.07966 2.08788 2.14068 2.05528 2.07571 2.15219 2.10999 2.05419 2.11900 2.14105 2.10411 2.03802 2.10595 2.04975 2.12748 2.07721 2.09303 2.11294 2.07822 2.08656 2.11841 2.01409 2.01342 2.25568 2.08595 2.06988 2.12735 2.06581 2.11566 2.10171 2.08887 2.10045 2.09387 1.93840 1.89877 1.93886 1.92488 1.83751 1.92523 0.00092 -3.14055 -3.14050 -0.00172 0.00026 -3.14146 -3.14058 0.00088 -0.00054 -3.14155 3.14027 -0.00074 0.00008 3.14111 -3.14072 0.00031 3.14049 -0.00092 -0.00098 3.14080 -0.00034 -3.14132 3.14068 -0.00030 0.00141 3.13973 -3.14082 -0.00251 -0.00452 3.13651 3.13769 -0.00446 3.13950 -0.00095 -0.00152 3.14122 0.00012 -3.14142 3.14152 -0.00002 -3.13960 0.00194 0.00085 -3.14079 2.12155 -0.00022 -2.12272 -1.01947 -3.14124 1.01945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000070 0.002873 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146839e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 12 13 14 15 15 15 12 6 11 11 13 6 7 9 10 8 16 11 13 12 17 14 18 14 15 19 20 21 22 1.8182 1.3899 1.4699 1.2426 1.2669 1.4286 1.4372 1.4266 1.4118 1.3888 1.0975 1.4718 1.5177 1.3977 1.0942 1.4068 1.093 1.4191 1.5138 1.0936 1.1049 1.1004 1.1048 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 6 6 7 2 2 5 5 5 8 7 7 11 5 5 12 6 6 14 2 2 3 1 1 9 4 4 8 10 10 12 13 13 13 20 20 21 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 7 9 9 5 10 10 8 16 16 11 13 13 12 17 17 14 18 18 3 8 8 9 14 14 8 15 15 12 19 19 20 21 22 21 22 22 122.6321 117.758 118.9369 123.305 120.9022 117.706 121.3917 122.6809 120.5875 116.7316 120.6761 117.4626 121.8613 119.0057 119.9214 121.073 119.0861 119.5642 121.3498 115.3563 115.3507 129.293 119.5058 118.5871 121.9071 118.3727 121.2086 120.4187 119.6725 120.3434 119.9841 111.0492 108.7934 111.0746 110.2995 105.2829 110.3195 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 11 11 6 6 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 16 16 7 7 13 13 7 7 11 11 5 5 17 17 6 6 18 18 1 1 9 9 4 4 4 8 8 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 5 10 3 8 2 10 2 10 8 16 8 16 12 17 12 17 14 18 14 18 11 13 11 13 2 3 2 3 4 15 4 15 1 14 1 14 12 19 12 19 10 19 10 19 20 21 22 20 21 0.0266 -179.9721 -180.0602 -0.0269 -0.0037 -180.005 -179.9465 0.0522 -0.0181 -179.9671 179.922 -0.027 0.0012 179.9681 -179.9382 0.0287 179.9438 -0.0479 -0.0549 179.9533 0.0168 -179.9469 179.9677 0.004 0.0053 180.0441 -180.0326 0.0062 -0.2343 179.7124 179.8024 -0.2509 179.8794 -0.0517 -0.0871 179.9819 0.0046 -179.9914 179.9962 0.0002 -179.8823 0.1137 0.0493 -179.9547 121.5408 -0.0353 -121.6525 -58.4044 -179.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.56889999999993 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22404 0.97441 1.00980 1.08863 0.92569 1.78744 1.80163 1.79991 0.22796 0.22706 0.22752 0.73563 0.91321 0.88780 0.60719 0.91201 0.89667 1.13237 0.85921 0.95465 0.89668 1.01109 1.21654 1.21094 0.13140 0.39939 0.42037 1.13244 0.85917 0.97458 0.84433 1.18111 1.18104 1.05115 0.27978 0.33574 0.31926 1.13245 0.85922 0.97404 0.84516 1.33730 1.06530 1.00132 0.43696 0.23036 0.30676 1.17424 0.81392 0.75246 0.38307 0.92630 0.88636 0.84243 -0.13411 -0.14617 0.09879 1.17437 0.81377 0.77556 0.32806 0.82955 0.91255 0.82038 -0.00305 0.05646 0.14753 1.17442 0.81380 0.76032 0.59683 0.92264 0.90963 0.76520 0.02969 0.18024 0.18037 1.17427 0.81390 0.75091 0.45284 0.93489 0.86966 0.84032 -0.05800 0.00839 0.15569 1.17432 0.81398 0.74953 0.54895 0.90347 0.91070 0.82093 0.02247 0.18710 0.20898 1.17432 0.81406 0.75265 0.53468 0.90392 0.91031 0.82608 0.01952 0.18114 0.20553 1.17451 0.81372 0.79931 0.23039 0.79454 0.87979 0.82052 0.08135 0.16890 0.14962 1.17434 0.81397 0.74920 0.63264 0.83771 0.91838 0.85315 -0.02458 0.06267 0.17765 1.17455 0.81378 0.79596 0.30215 0.93184 0.82959 0.73726 0.05810 0.08762 0.11747 1.17439 0.81403 0.75645 0.53245 0.94987 0.87439 0.79279 0.11348 0.03329 0.13453 1.17415 0.81425 0.72690 0.71938 0.88834 0.94582 0.92653 0.17418 0.20245 0.20634 0.50346 0.19944 0.51084 0.21778 0.50920 0.21283 0.51057 0.22435 0.50161 0.24228 0.50748 0.24457 0.50158 0.24222 2.5158 -0.5403 -0.2822 2.5886 -93.2119 -97.9777 -94.9358 -2.1404 2.1172 3.4922 2.1632 -2.6026 0.4393 -2.1404 2.1172 3.4922 -159.6779 -129.0442 10.0802 -3.1049 -56.5147 16.3253 -44.1159 -27.8207 8.5462 -25.1985 -4416.0847 -983.7629 -440.4670 99.2152 388.8475 265.8953 166.3008 364.5995 161.7600 -933.5379 -847.7885 -226.2639 84.4156 100.8873 61.2592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.56889999999993 AuxInfo=1/0/N:15,14,10,9,7,13,5,12,8,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s5;s6;s2s3s8;s1s9;s4s8;s10s12;s13;s7;s9;s10;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.002976 0.000000 8.119680 2.295499 0.000000 7.785648 4.880171 4.331664 0.000000 4.113172 2.451976 4.151418 4.198874 0.000000 4.613594 1.389920 3.582059 5.059098 1.428568 0.000000 5.305594 2.812885 3.667935 2.762757 1.437229 2.453350 0.000000 6.564325 2.485847 2.454936 2.394996 2.479912 2.854057 1.388807 0.000000 2.786085 3.739335 5.575428 5.091270 1.426559 2.459263 2.520379 3.794580 0.000000 4.106009 2.397821 4.691333 6.445016 2.476872 1.411755 3.763361 4.265386 2.854498 0.000000 6.933409 1.469937 1.242634 3.739341 2.916273 2.509190 2.486079 1.471784 4.342397 3.774753 0.000000 1.818165 4.185268 6.315315 6.444712 2.433540 2.795623 3.774328 4.912985 1.397655 2.443290 5.145835 0.000000 7.784869 3.908256 3.077354 1.266887 3.839567 4.370152 2.485254 1.517744 5.002987 5.781853 2.613040 6.245837 0.000000 2.790850 3.683639 5.966422 7.037988 2.839778 2.429635 4.275294 5.120190 2.462521 1.406812 4.937800 1.419121 6.589733 0.000000 9.163776 4.527023 2.886163 2.425716 5.108323 5.339848 3.872191 2.630927 6.379499 6.716457 3.061620 7.541839 1.513812 7.704496 0.000000 5.441599 3.910210 4.564039 2.345653 2.208038 3.458413 1.097503 2.122385 2.790011 4.674112 3.461105 4.175175 2.608292 4.957363 4.118269 0.000000 2.929779 4.633512 6.237436 4.927143 2.188482 3.453705 2.773069 4.157044 1.094167 3.948663 4.995931 2.174681 5.113943 3.456152 6.584432 2.593334 0.000000 4.975736 2.612299 4.761981 7.186919 3.460277 2.170345 4.623349 4.881060 3.947393 1.093006 4.082021 3.444586 6.385705 2.184890 7.133207 5.608121 5.041556 0.000000 2.909009 4.569288 6.864404 8.131537 3.933195 3.426405 5.368843 6.188326 3.444718 2.174704 5.907569 2.181946 7.669354 1.093551 8.750399 6.035548 4.348875 2.527923 0.000000 9.386363 4.427100 2.603800 3.161705 5.317868 5.368434 4.216541 2.922295 6.637981 6.686902 3.008332 7.715368 2.171159 7.755106 1.104899 4.601538 6.939840 7.003112 8.765698 0.000000 9.922279 5.599392 3.971293 2.525102 5.959219 6.335529 4.624268 3.532370 7.141778 7.730491 4.142279 8.377877 2.139108 8.651932 1.100394 4.644492 7.211143 8.195482 9.715787 1.809771 0.000000 9.392733 4.425824 2.596832 3.162534 5.320897 5.369681 4.219510 2.922657 6.642606 6.688340 3.005424 7.719954 2.171438 7.758219 1.104847 4.605961 6.945457 7.003231 8.768768 1.756425 1.809948 0.000000 1.2504616 0.2669055 0.2202551 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= 165 165 165 165 165 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 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= 30225 LenC2= 5237 LenP2D= 17804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.91D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1107.89743723486 -1107.39200170496 0.505435529898 -1107.84391708930 -0.451915384337 -1108.08152672880 -0.237609639499 -1108.17302953715 -0.091502808351 -1108.18562417541 -0.012594638258 -1108.18981946197 -0.004195286560 -1108.19093758739 -0.001118125420 -1108.19098715892 -0.000049571537 -1108.19098999365 -0.000002834727 -1108.19116918312 -0.000179189469 -1108.19116936484 -0.000000181724 -1108.19116939684 -0.000000031999 -1108.19116962441 -0.000000227570 -1108.19116963879 -0.000000014375 -1108.19116964305 -0.000000004262 -1108.19116964317 -0.000000000121 -1108.19116964322 -0.000000000053 -1108.19116964321 0.000000000014 -1108.19116964 19 1.104889482988e+03 -4.612851400865e+03 1.396603395102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.89788119e-01 -2.12569235e-01 -1.11023527e-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 6 6 1 1 1 1 1 1 1 0.042311585 0.014014307 -0.017781767 0.002567530 -0.002272991 0.000650227 -0.066746444 -0.025212352 0.029728473 0.003078552 0.067419943 -0.038718154 -0.000597977 0.007609163 -0.004113426 0.017460764 -0.010976842 0.002092081 0.022717328 0.004444805 -0.007748446 -0.014702647 -0.000052115 0.003452342 -0.008012921 0.005904392 -0.001435504 -0.014394643 -0.001411173 0.004124935 0.043980800 0.009455788 -0.015570572 -0.019132129 -0.012437241 0.011500012 -0.002112206 -0.053272471 0.030542930 0.013016685 0.000756068 -0.003460124 -0.022244184 -0.002392606 0.006530263 -0.003959804 -0.002519088 0.002323315 0.000553112 0.001064694 -0.000727955 -0.000382509 -0.000678562 0.000480965 0.000299417 0.000142595 -0.000135136 0.002011799 -0.002100563 0.000025653 0.002067332 0.004047271 -0.002772895 0.002220562 -0.001533023 0.001012782 0.067419943 0.018867509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.20887079053 -1108.20892199580 -0.000051205271 -1108.20891356017 0.000008435632 -1108.20892327971 -0.000009719545 -1108.20892343617 -0.000000156458 -1108.20892351769 -0.000000081523 -1108.20892352358 -0.000000005884 -1108.20892352379 -0.000000000211 -1108.20892352385 -0.000000000056 -1108.20892352385 -0.000000000005 -1108.20892352 10 1.103908464245e+03 -4.575990751389e+03 1.378759650178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726531 -18.845796 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97475 1.01012 1.09060 0.92866 1.78669 1.80110 1.79959 0.22850 0.22743 0.22786 0.71965 0.90244 0.87985 0.65058 0.92562 0.91201 1.13240 0.85923 0.95371 0.90479 0.99134 1.21581 1.20973 0.14905 0.40610 0.42571 1.13254 0.85911 0.97870 0.86463 1.13011 1.19107 1.05238 0.27885 0.36127 0.33824 1.13255 0.85914 0.97699 0.87132 1.33322 1.04068 0.98806 0.45137 0.25350 0.32264 1.17427 0.81392 0.75270 0.40222 0.92164 0.88192 0.83674 -0.12492 -0.14878 0.09935 1.17442 0.81380 0.77426 0.34591 0.81890 0.90465 0.81553 -0.01319 0.05240 0.14845 1.17444 0.81381 0.76107 0.60080 0.91461 0.91177 0.76108 0.01222 0.18563 0.18480 1.17434 0.81393 0.74978 0.48374 0.92027 0.85978 0.83021 -0.06044 0.00020 0.15729 1.17436 0.81399 0.75163 0.56028 0.89461 0.91038 0.81459 0.01895 0.18798 0.20908 1.17434 0.81408 0.75240 0.54431 0.89393 0.91129 0.82396 0.02221 0.17877 0.20763 1.17461 0.81377 0.79652 0.28029 0.78163 0.85986 0.80325 0.07876 0.16976 0.15344 1.17447 0.81398 0.74513 0.67129 0.80528 0.90271 0.83574 -0.01632 0.03808 0.17195 1.17467 0.81381 0.79467 0.35760 0.91961 0.80866 0.71579 0.05095 0.08270 0.12637 1.17441 0.81407 0.75744 0.54391 0.94321 0.87210 0.78715 0.11909 0.03105 0.13639 1.17418 0.81428 0.72763 0.71898 0.87063 0.94742 0.92613 0.16235 0.20083 0.20485 0.50372 0.19429 0.50886 0.21636 0.50789 0.21575 0.50956 0.22250 0.50053 0.24585 0.50639 0.24740 0.50050 0.24545 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 C C H H H H H H H -0.033307 -0.247870 -0.186900 -0.229477 0.390928 0.164879 -0.320219 0.070902 -0.335833 -0.322926 0.088103 -0.142302 0.155156 -0.178826 -0.747274 0.301993 0.274783 0.276361 0.267937 0.253617 0.246216 0.254059 0.00000 9.92365673e-01 -2.66491869e-01 -8.51347801e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5223 -0.6774 -0.2164 2.6207 -93.7815 -98.7000 -95.9065 -3.4121 2.8595 3.7393 2.3479 -2.5707 0.2228 -3.4121 2.8595 3.7393 -170.2018 -129.3082 10.2717 -4.2436 -56.3201 17.6579 -45.5311 -27.5325 8.7028 -25.7894 -4598.4543 -1013.2660 -469.2972 57.1021 432.1285 247.5264 178.2505 395.5812 173.3697 -959.3593 -887.2246 -236.6311 88.7081 112.0297 55.9818 0 -1108.2089235 4.912E-9 1.502E-4 1.7455722,-1.9112388,0.1656666,-2.536796,2.1259383,2.7800675 C01 [X(C11H7Cl1O3)] 0.9923657 -0.2664919 -0.0851348 @ -0.000133404 -0.000060450 0.000071737 -0.000449422 0.000196900 0.000006848 -0.000161387 0.000003100 0.000069925 0.000053012 -0.000072657 0.000043204 0.000106524 -0.000016726 -0.000011905 0.000161594 0.000068588 -0.000069908 -0.000228373 0.000049750 0.000028223 0.000117587 0.000152788 -0.000080388 -0.000172220 -0.000068265 0.000083986 0.000092684 -0.000032856 -0.000008788 0.000576886 -0.000551044 0.000074787 0.000348240 0.000153289 -0.000167049 -0.000153247 0.000249222 -0.000116480 -0.000200565 -0.000070911 0.000084141 0.000035956 -0.000063317 0.000030323 0.000045618 -0.000012958 0.000000020 0.000009268 0.000031783 -0.000013233 -0.000038285 -0.000009368 0.000006829 0.000030024 -0.000003500 -0.000008242 -0.000003277 0.000002193 -0.000008308 -0.000033095 0.000049552 -0.000019498 -0.000004118 0.000004888 0.000003776 215.56889999999993 AuxInfo=1/0/N:15,14,10,9,7,13,5,12,8,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s5;s6;s2s3s8;s1s9;s4s8;s10s12;s13;s7;s9;s10;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000252037 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H7ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.56889999999993 0 1 AuxInfo=1/0/N:15,14,10,9,7,13,5,12,8,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s5;s6;s2s3s8;s1s9;s4s8;s10s12;s13;s7;s9;s10;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21009.inp" -scrdir="/scratch/" chk=000252037-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252037 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 12 12 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 12.0000000 12.0000000 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 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000614 0.000155 0.013626 0.004124 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.628716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.1137107077 172 400 172 57 57 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 0 215.56889999999993 AuxInfo=1/0/N:15,14,10,9,7,13,5,12,8,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s5;s6;s2s3s8;s1s9;s4s8;s10s12;s13;s7;s9;s10;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.002976 0.000000 8.119680 2.295498 0.000000 7.785648 4.880171 4.331664 0.000000 4.113172 2.451976 4.151418 4.198875 0.000000 4.613594 1.389920 3.582058 5.059098 1.428568 0.000000 5.305594 2.812885 3.667935 2.762758 1.437229 2.453349 0.000000 6.564324 2.485847 2.454936 2.394996 2.479912 2.854057 1.388806 0.000000 2.786085 3.739336 5.575428 5.091270 1.426559 2.459264 2.520379 3.794580 0.000000 4.106010 2.397821 4.691332 6.445016 2.476872 1.411755 3.763361 4.265386 2.854498 0.000000 6.933409 1.469936 1.242635 3.739341 2.916273 2.509190 2.486078 1.471784 4.342396 3.774752 0.000000 1.818165 4.185268 6.315314 6.444712 2.433539 2.795623 3.774327 4.912984 1.397655 2.443290 5.145835 0.000000 7.784869 3.908256 3.077355 1.266887 3.839567 4.370152 2.485254 1.517744 5.002987 5.781853 2.613040 6.245836 0.000000 2.790851 3.683639 5.966421 7.037987 2.839777 2.429635 4.275293 5.120189 2.462521 1.406812 4.937799 1.419120 6.589733 0.000000 9.163776 4.527023 2.886164 2.425716 5.108323 5.339848 3.872191 2.630927 6.379499 6.716456 3.061620 7.541838 1.513812 7.704495 0.000000 5.441599 3.910211 4.564039 2.345653 2.208039 3.458414 1.097504 2.122386 2.790011 4.674112 3.461105 4.175175 2.608292 4.957362 4.118269 0.000000 2.929779 4.633512 6.237436 4.927143 2.188483 3.453706 2.773070 4.157044 1.094167 3.948663 4.995931 2.174682 5.113943 3.456152 6.584432 2.593334 0.000000 4.975736 2.612300 4.761981 7.186919 3.460276 2.170345 4.623349 4.881060 3.947393 1.093005 4.082021 3.444585 6.385705 2.184890 7.133207 5.608122 5.041557 0.000000 2.909009 4.569288 6.864403 8.131537 3.933194 3.426405 5.368843 6.188326 3.444719 2.174704 5.907569 2.181946 7.669354 1.093551 8.750399 6.035548 4.348876 2.527923 0.000000 9.386364 4.427099 2.603801 3.161706 5.317869 5.368434 4.216541 2.922296 6.637982 6.686902 3.008333 7.715368 2.171160 7.755106 1.104900 4.601539 6.939840 7.003113 8.765699 0.000000 9.922278 5.599392 3.971293 2.525102 5.959219 6.335528 4.624268 3.532370 7.141778 7.730491 4.142279 8.377877 2.139107 8.651931 1.100393 4.644492 7.211142 8.195482 9.715787 1.809771 0.000000 9.392734 4.425824 2.596832 3.162534 5.320898 5.369681 4.219510 2.922657 6.642606 6.688340 3.005424 7.719954 2.171439 7.758219 1.104847 4.605961 6.945457 7.003231 8.768768 1.756425 1.809948 0.000000 C11H7ClO3 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 0 215.56889999999993 AuxInfo=1/0/N:15,14,10,9,7,13,5,12,8,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22ClOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s5;s6;s2s3s8;s1s9;s4s8;s10s12;s13;s7;s9;s10;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2504613 0.2669055 0.2202551 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= 30225 LenC2= 5237 LenP2D= 17804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.91D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1107.91759244165 -1107.27627352649 0.641318915163 -1107.80867783853 -0.532404312039 -1108.09281032431 -0.284132485776 -1108.17759183479 -0.084781510488 -1108.20069735885 -0.023105524056 -1108.20682928318 -0.006131924326 -1108.20872304080 -0.001893757622 -1108.20880171721 -0.000078676411 -1108.20880788787 -0.000006170657 -1108.20880955392 -0.000001666049 -1108.20887799837 -0.000068444453 -1108.20887810240 -0.000000104028 -1108.20887810673 -0.000000004332 -1108.20887824424 -0.000000137507 -1108.20887826658 -0.000000022346 -1108.20887826747 -0.000000000885 -1108.20887826758 -0.000000000117 -1108.20887826756 0.000000000029 -1108.20887826757 -0.000000000011 -1108.20887827 20 1.103908653318e+03 -4.575991025013e+03 1.378759782720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280429. 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= 14878 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= 9.50D-15 1.45D-09 XBig12= 8.44D+02 1.68D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 2.38D+02 3.46D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 1.53D+00 2.13D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 1.98D-03 7.30D-03. 60 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 8.19D-07 1.03D-04. 14 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 5.91D-11 6.69D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 4.53D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.678 -1.265 138.674 -0.013 0.037 55.885 518.618 -17.166 320.480 0.003 0.197 83.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT984.700S Thu Feb 8 06:36:04 2018 -100.72654 -18.84579 -18.78265 -18.76934 -10.05829 -10.01493 -10.01098 -9.99795 -9.96844 -9.96742 -9.96208 -9.95985 -9.95806 -9.95190 -9.90127 -9.20549 -7.03146 -7.01741 -7.01707 -1.03811 -0.97428 -0.96527 -0.84424 -0.80184 -0.78028 -0.72911 -0.70726 -0.68489 -0.62986 -0.61303 -0.59644 -0.54129 -0.53442 -0.48405 -0.47389 -0.44888 -0.44170 -0.43527 -0.42921 -0.41190 -0.40254 -0.39453 -0.38311 -0.38165 -0.37910 -0.36701 -0.34806 -0.34468 -0.33863 -0.32706 -0.31454 -0.29183 -0.29032 -0.25714 -0.25460 -0.23528 -0.22098 -0.14348 -0.08445 -0.07085 -0.06117 -0.03829 0.02425 0.03407 0.08024 0.08183 0.09470 0.10247 0.11066 0.12244 0.13233 0.13480 0.15542 0.17413 0.17702 0.18244 0.19063 0.19541 0.20910 0.21662 0.23086 0.24224 0.24518 0.25782 0.26776 0.26956 0.28162 0.28822 0.30387 0.31158 0.31478 0.32289 0.33195 0.33242 0.34588 0.34965 0.35891 0.36419 0.36979 0.37428 0.38430 0.40007 0.41367 0.43902 0.44415 0.44834 0.46373 0.48927 0.49545 0.50026 0.51158 0.53023 0.55050 0.56219 0.58752 0.59525 0.61678 0.64404 0.65851 0.66933 0.70138 0.72059 0.72724 0.74199 0.76061 0.77140 0.79683 0.82664 0.82716 0.84893 0.86627 0.89285 0.90343 0.93097 0.95540 0.96319 0.98000 1.00598 1.04232 1.06784 1.08750 1.09438 1.10899 1.11820 1.15827 1.20215 1.26693 1.30562 1.34353 1.40007 1.64084 1.67727 1.73160 5.85268 5.88504 5.88731 8.79536 22.21685 22.40409 22.46535 22.50884 22.52686 22.55683 22.60705 22.62427 22.65490 22.71114 22.74001 41.49431 41.52479 41.54115 217.69885 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 C C H H H H H H H -0.033322 -0.247905 -0.186934 -0.229509 0.390880 0.164938 -0.320188 0.070929 -0.335785 -0.322974 0.088087 -0.142308 0.155203 -0.178851 -0.747256 0.301985 0.274778 0.276391 0.267956 0.253612 0.246218 0.254054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O C C C C C C C C C C C -0.033322 -0.247905 -0.186934 -0.229509 0.390880 0.164938 -0.018203 0.070929 -0.061007 -0.046583 0.088087 -0.142308 0.155203 0.089105 0.006629 0.00000 1.01266464e+00 1.93593653e-01 3.43366305e-03 2.55678447e+02 -1.26455862e+00 1.38673536e+02 -1.28918877e-02 3.68257585e-02 5.58845000e+01 -5.9941 -3.8668 -0.0023 -0.0022 -0.0021 5.8662 35.5658 58.6676 79.5094 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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