Gaussian 09 GINC-KIMIK2065 CBGUSER 000254725 EM64L-G09RevD.01 13-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 221.01909999999992 0 1 AuxInfo=1/0/N:7,5,12,10,14,6,11,13,9,8,2,1,4,3/CRV:3.3,4.3,5.2,7.3,8.3,9.3,10.3,13.1/rA:23ClClON1CCCC3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s3s5;s5;s3;s1s8;s8;s9;s10;s2s11s12;s4s7;s5;s5;s6;s6;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3674.inp" -scrdir="/scratch/" chk=000254725.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 000254725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 9 13 6 8 14 6 7 15 16 17 18 14 19 20 9 10 11 12 21 13 22 13 23 1.7098 1.7214 1.4629 1.3698 1.1552 1.5274 1.5335 1.112 1.112 1.1031 1.1031 1.4539 1.1164 1.1164 1.4175 1.4004 1.3901 1.3997 1.0859 1.4021 1.0928 1.3949 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 15 3 3 3 5 5 17 5 5 5 14 14 19 3 3 9 1 1 8 8 8 12 9 9 13 10 10 13 2 2 11 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 7 15 16 15 16 16 5 17 18 17 18 18 14 19 20 19 20 20 9 10 10 8 11 11 12 21 21 13 22 22 13 23 23 11 12 12 118.0034 110.8705 109.6637 109.6645 110.8964 110.8943 104.6738 101.8401 108.7285 108.7288 113.0282 113.029 110.9537 110.9488 110.5366 110.5392 109.4125 109.412 105.858 113.2356 126.2483 120.5162 119.3408 120.3457 120.3136 119.1748 121.4078 119.4174 118.3569 120.772 120.8711 119.6041 120.0195 120.3764 118.7267 119.2388 122.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 4 4 14 14 7 7 1 1 -1 -2 180.2656 estimate D2E/DX2|estimate D2E/DX2 179.9996 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 8 8 8 6 6 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 3 3 10 10 3 3 9 9 1 1 8 8 8 8 21 21 9 9 22 22 10 10 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 17 18 9 10 3 17 18 3 17 18 3 17 18 14 19 20 14 19 20 14 19 20 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 2 12 2 12 2 11 2 11 180.0 -60.4548 60.4537 179.9934 -0.0063 -179.9928 63.5467 -63.5316 -57.1998 -173.6602 59.2614 57.2162 -59.2443 173.6774 179.9577 -58.4777 58.3919 57.8814 179.4461 -63.6844 -57.9664 63.5982 -179.5322 0.0017 -179.9989 -179.9985 0.0008 179.9986 -0.0025 -0.0011 179.9978 179.9992 -0.0002 -0.0002 -179.9996 0.0007 -179.9998 -179.9982 0.0013 -179.9996 -0.0002 -0.0003 179.9992 179.9994 -0.0001 -0.0001 -179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5226 LenP2D= 17002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.35D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00401 0.00862 0.01376 0.01958 0.02017 0.02043 0.02080 0.02089 0.02098 0.02110 0.02125 0.02133 0.02160 0.03738 0.04798 0.05330 0.05473 0.05677 0.05873 0.07802 0.07996 0.10867 0.11938 0.13419 0.15631 0.15909 0.16000 0.16006 0.16063 0.16828 0.21989 0.22130 0.22624 0.22977 0.24398 0.24839 0.24996 0.25847 0.27257 0.29411 0.29692 0.31893 0.31927 0.32191 0.32388 0.32796 0.33337 0.33343 0.34052 0.34477 0.34653 0.35434 0.37251 0.38482 0.41366 0.42454 0.44829 0.45113 0.46151 0.47159 0.52567 1.21065 RFO step: Lambda=-8.05107710D-07. 1 2 3 0.00195540 0.00000186 0.00000000 0.00000074 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.42182 3.44053 2.78143 2.63751 2.25462 2.89430 2.93658 2.08575 2.08583 2.09859 2.09862 2.78351 2.09331 2.09339 2.68618 2.67903 2.65520 2.67013 2.06609 2.66448 2.06491 2.65521 2.06591 2.05810 1.93084 1.90845 1.90782 1.92176 1.92148 1.87251 1.85026 1.91481 1.91611 1.94126 1.94120 1.89979 1.96221 1.92563 1.92621 1.89056 1.89046 1.86568 2.03896 2.17736 2.06686 2.08536 2.07670 2.12112 2.10819 2.10164 2.07335 2.06903 2.09923 2.11493 2.07895 2.09981 2.10442 2.07363 2.08734 2.12222 3.13506 3.14195 -3.14105 -1.04329 1.04374 3.13277 -0.00876 3.13591 1.05546 -1.06529 -1.02786 -3.10831 1.05413 1.01725 -1.06320 3.09924 -3.14063 -1.02816 1.02981 1.03102 -3.13970 -1.08174 -1.03006 1.08241 3.14037 -0.00057 -3.14141 3.14096 0.00012 -3.14128 0.00044 0.00038 -3.14109 -3.14122 0.00012 -0.00038 3.14096 -0.00060 3.14082 3.14086 -0.00090 -3.14131 0.00014 0.00054 -3.14119 -3.14139 0.00034 0.00037 -3.14108 0.00006 0.00005 -0.00005 -0.00010 -0.00031 -0.00003 -0.00008 0.00002 0.00002 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00020 0.00018 -0.00003 -0.00004 -0.00008 -0.00001 0.00000 -0.00010 0.00002 0.00031 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00017 0.00025 -0.00007 -0.00010 -0.00001 0.00011 0.00000 0.00004 -0.00004 -0.00007 0.00002 0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00007 0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00005 0.00008 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00012 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00005 0.00007 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00018 -0.00001 0.00003 0.00004 0.00000 0.00006 0.00007 0.00004 0.00003 0.00007 0.00002 0.00001 0.00006 0.00005 0.00004 0.00009 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00042 0.00034 -0.00033 -0.00046 -0.00038 -0.00018 -0.00027 0.00009 0.00009 -0.00001 -0.00001 -0.00042 0.00001 0.00002 -0.00047 0.00036 0.00001 -0.00004 -0.00017 0.00002 -0.00009 -0.00024 0.00002 0.00079 -0.00031 0.00028 0.00012 0.00002 0.00003 -0.00013 -0.00025 0.00015 0.00031 -0.00018 -0.00025 0.00022 -0.00018 -0.00020 -0.00016 0.00030 0.00031 -0.00005 -0.00046 0.00068 -0.00022 -0.00037 -0.00017 0.00053 -0.00005 0.00020 -0.00014 -0.00056 0.00018 0.00038 -0.00009 0.00028 -0.00020 0.00007 -0.00045 0.00038 0.00049 -0.00106 0.00153 0.00125 0.00181 -0.00055 -0.00057 -0.00110 -0.00103 -0.00102 -0.00109 -0.00101 -0.00101 -0.00102 -0.00094 -0.00094 -0.00018 -0.00006 -0.00034 -0.00034 -0.00022 -0.00050 -0.00021 -0.00009 -0.00037 -0.00009 -0.00015 -0.00008 -0.00014 0.00016 0.00022 0.00015 0.00021 -0.00002 -0.00007 0.00004 -0.00001 -0.00006 0.00001 -0.00011 -0.00004 -0.00007 0.00006 -0.00003 0.00011 0.00008 -0.00005 0.00002 -0.00012 0.00042 0.00035 -0.00029 -0.00038 -0.00034 -0.00016 -0.00025 0.00008 0.00008 0.00000 -0.00001 -0.00039 0.00000 0.00001 -0.00047 0.00037 -0.00001 -0.00005 -0.00018 0.00000 -0.00006 -0.00024 0.00002 0.00090 -0.00030 0.00027 0.00012 0.00001 0.00001 -0.00011 -0.00022 0.00014 0.00032 -0.00018 -0.00025 0.00019 -0.00016 -0.00019 -0.00015 0.00027 0.00028 -0.00003 -0.00051 0.00075 -0.00025 -0.00038 -0.00015 0.00053 -0.00003 0.00020 -0.00018 -0.00052 0.00016 0.00036 -0.00009 0.00027 -0.00017 0.00006 -0.00042 0.00036 0.00031 -0.00107 0.00156 0.00129 0.00181 -0.00049 -0.00049 -0.00106 -0.00100 -0.00095 -0.00107 -0.00100 -0.00095 -0.00097 -0.00090 -0.00085 -0.00017 -0.00007 -0.00032 -0.00033 -0.00023 -0.00047 -0.00021 -0.00011 -0.00035 -0.00009 -0.00015 -0.00009 -0.00015 0.00016 0.00022 0.00016 0.00022 -0.00002 -0.00007 0.00004 -0.00001 -0.00006 0.00001 -0.00013 -0.00005 -0.00008 0.00006 -0.00003 0.00011 0.00009 -0.00005 0.00002 -0.00013 3.42223 3.44088 2.78115 2.63714 2.25428 2.89414 2.93632 2.08583 2.08592 2.09858 2.09861 2.78312 2.09332 2.09341 2.68570 2.67940 2.65519 2.67008 2.06591 2.66448 2.06485 2.65497 2.06593 2.05900 1.93054 1.90873 1.90794 1.92176 1.92149 1.87240 1.85005 1.91495 1.91643 1.94108 1.94095 1.89998 1.96205 1.92543 1.92606 1.89083 1.89074 1.86566 2.03845 2.17812 2.06662 2.08499 2.07655 2.12165 2.10817 2.10185 2.07317 2.06851 2.09939 2.11529 2.07886 2.10008 2.10425 2.07369 2.08692 2.12257 3.13537 3.14088 -3.13949 -1.04200 1.04555 3.13227 -0.00926 3.13485 1.05446 -1.06624 -1.02893 -3.10931 1.05318 1.01629 -1.06410 3.09839 -3.14080 -1.02823 1.02949 1.03069 -3.13993 -1.08221 -1.03027 1.08230 3.14002 -0.00066 -3.14156 3.14087 -0.00003 -3.14112 0.00066 0.00054 -3.14087 -3.14124 0.00005 -0.00034 3.14095 -0.00067 3.14083 3.14074 -0.00095 -3.14139 0.00020 0.00051 -3.14108 -3.14130 0.00029 0.00038 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000067 0.005316 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.681169e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 9 13 6 8 14 6 7 15 16 17 18 14 19 20 9 10 11 12 21 13 22 13 23 1.8107 1.8207 1.4719 1.3957 1.1931 1.5316 1.554 1.1037 1.1038 1.1105 1.1105 1.473 1.1077 1.1078 1.4215 1.4177 1.4051 1.413 1.0933 1.41 1.0927 1.4051 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 7 7 15 3 3 3 5 5 17 5 5 5 14 14 19 3 3 9 1 1 8 8 8 12 9 9 13 10 10 13 2 2 11 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 7 15 16 15 16 16 5 17 18 17 18 18 14 19 20 19 20 20 9 10 10 8 11 11 12 21 21 13 22 22 13 23 23 11 12 12 117.9203 110.629 109.3463 109.3098 110.1085 110.0926 107.2867 106.0124 109.7105 109.785 111.2257 111.2226 108.85 112.4265 110.3302 110.3636 108.3213 108.3156 106.8958 116.8239 124.7537 118.4224 119.4826 118.9862 121.5312 120.7906 120.4154 118.7941 118.5465 120.2771 121.1764 119.1152 120.3103 120.5745 118.8103 119.5956 121.5941 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A38 4 14 7 1 -1 179.6256 -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 8 8 8 6 6 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 3 3 10 10 3 3 9 9 1 1 8 8 8 8 21 21 9 9 22 22 10 10 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 17 18 9 10 3 17 18 3 17 18 3 17 18 14 19 20 14 19 20 14 19 20 1 11 1 11 12 21 12 21 13 22 13 22 13 23 13 23 2 12 2 12 2 11 2 -179.9689 -59.7761 59.8017 179.4943 -0.5022 179.6743 60.4732 -61.0366 -58.8921 -178.0931 60.397 58.2844 -60.9167 177.5734 -179.9447 -58.9091 59.0035 59.0729 -179.8916 -61.979 -59.0183 62.0172 179.9299 -0.0329 -179.9897 179.9638 0.0069 -179.9821 0.0252 0.0215 -179.9712 -179.9785 0.0066 -0.0215 179.9637 -0.0347 179.9557 179.9582 -0.0514 -179.9838 0.008 0.0312 -179.977 -179.9886 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-0.08055 0.00043 -0.13578 -0.60482 -1.20395 0.08247 -0.00039 0.15021 0.39910 0.06869 0.05801 -0.58129 0.61302 0.43360 -1.93670 1.28364 0.00187 0.18535 -1.67897 -0.95489 0.00140 0.00132 -0.03865 -1.75173 -0.05205 0.47953 -1.71193 2.06301 -2.23821 1.65990 -0.72116 0.00002 -0.00001 -0.08941 -0.01690 0.03654 0.05414 -0.25148 0.09276 -0.08508 0.00277 -0.13685 -0.00632 -0.09214 -0.00172 -0.04444 -0.00340 0.00290 -0.06238 0.00184 -0.07362 -0.05054 0.02090 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|23 H 1S|2S 0.74382 1.22404 0.97448 1.00951 1.09214 0.91684 1.80089 1.78595 1.80204 0.22684 0.22810 0.22750 0.90707 0.71678 0.91330 0.87178 0.57130 0.94927 0.74381 1.22405 0.97427 1.01004 1.08680 0.92525 1.78322 1.80332 1.80254 0.22825 0.22688 0.22759 0.68247 0.93517 0.91818 0.52237 0.94637 0.96612 1.13230 0.85934 0.94510 0.89827 0.98850 1.15145 1.30894 0.16912 0.33009 0.45981 1.16035 0.82966 0.94788 0.72678 1.02765 0.89008 0.82927 0.16349 0.19939 0.20688 1.17426 0.81419 0.72541 0.63444 0.83356 0.88452 0.95157 0.03501 0.11005 0.23409 1.17440 0.81411 0.74784 0.63300 0.80841 0.81573 0.96878 0.05030 0.09055 0.19549 1.17420 0.81429 0.72406 0.64033 0.84746 0.90585 0.95011 0.06205 0.12581 0.18393 1.17435 0.81398 0.77613 0.21079 0.78188 0.95043 0.83884 -0.06003 -0.17812 0.17984 1.17429 0.81392 0.74256 0.68139 0.94023 0.82033 0.86230 0.08767 -0.02262 0.25991 1.17428 0.81416 0.74851 0.50165 0.93095 0.91709 0.81022 0.03468 0.10833 0.27854 1.17433 0.81404 0.75068 0.49915 0.91593 0.93001 0.79008 0.03183 0.07024 0.21093 1.17434 0.81406 0.74977 0.52172 0.91439 0.93487 0.78236 0.00908 0.09423 0.22336 1.17433 0.81402 0.75113 0.61051 0.79795 0.95497 0.85740 -0.06450 0.00727 0.25343 1.17459 0.81373 0.78378 0.29730 0.92135 0.83213 0.79336 0.14381 0.18616 0.21526 0.50633 0.24690 0.50634 0.24690 0.51598 0.26740 0.51598 0.26739 0.50133 0.25421 0.50134 0.25425 0.51835 0.22298 0.50841 0.21413 0.51279 0.23260 1.4456 4.0286 0.3742 4.2965 -134.1344 -89.8779 -95.5167 -10.7306 -0.6514 0.5909 -27.6248 16.6318 10.9930 -10.7306 -0.6514 0.5909 106.8791 53.3207 11.0539 -38.2895 49.2204 4.9254 -54.0200 14.0304 4.4981 1.3382 -8989.4378 -964.0567 -128.6502 -232.4895 35.6909 80.4111 -40.0343 44.1093 -44.3275 -1228.6590 -1149.6072 -190.1996 -5.6852 16.5654 16.7579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:7,5,12,10,14,6,11,13,9,8,2,1,4,3/CRV:3.3,4.3,5.2,7.3,8.3,9.3,10.3,13.1/rA:23ClClON1CCCC3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s3s5;s5;s3;s1s8;s8;s9;s10;s2s11s12;s4s7;s5;s5;s6;s6;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552784 0.000000 2.960983 6.035731 0.000000 8.106742 11.871712 5.932594 0.000000 4.950325 8.320679 2.399141 3.558272 0.000000 4.424380 6.913879 1.471871 4.984724 1.531598 0.000000 6.492574 9.426749 3.795699 2.666049 1.553969 2.537256 0.000000 2.798734 4.643001 1.395711 7.273685 3.716322 2.457284 4.979510 0.000000 1.810747 4.094013 2.399810 8.281050 4.788158 3.746045 6.189219 1.421464 0.000000 4.110269 4.109642 2.492733 7.877977 4.395401 2.896257 5.348211 1.417683 2.438998 0.000000 2.778289 2.788734 3.705565 9.632358 6.103523 4.922914 7.434769 2.466530 1.405071 2.831464 0.000000 4.628520 2.795678 3.767730 9.290824 5.801880 4.308985 6.749644 2.461124 2.817790 1.412970 2.457256 0.000000 4.087356 1.820651 4.215614 10.063084 6.508049 5.125834 7.653814 2.822364 2.419860 2.429549 1.409983 1.405075 0.000000 7.311990 10.766282 4.915222 1.193093 2.516132 3.855327 1.472970 6.212521 7.301408 6.734200 8.618672 8.145020 8.968763 0.000000 4.778326 8.538970 2.620804 3.632815 1.103730 2.164264 2.193713 3.951425 4.851665 4.786047 6.198450 6.150495 6.730946 2.775677 0.000000 4.759907 8.533852 2.615172 3.631814 1.103775 2.163829 2.193544 3.946468 4.840762 4.787302 6.188620 6.150401 6.725853 2.775035 1.777799 0.000000 4.946842 6.858658 2.121846 5.322517 2.193316 1.110524 2.803363 2.750562 4.078376 2.849739 5.114210 4.194693 5.138496 4.173615 3.098033 2.528276 0.000000 4.957276 6.860807 2.122800 5.325967 2.193289 1.110540 2.807926 2.751910 4.084711 2.844536 5.120049 4.191791 5.140538 4.177330 2.525394 3.097604 1.806513 0.000000 6.893267 9.425974 4.117056 3.193680 2.199548 2.781812 1.107734 5.162339 6.431735 5.353526 7.601562 6.710966 7.700139 2.102980 3.111403 2.552698 2.588866 3.154585 0.000000 6.906875 9.431753 4.121576 3.193845 2.200008 2.783099 1.107776 5.167184 6.440975 5.353513 7.610653 6.712179 7.705717 2.102939 2.553187 3.111638 3.149113 2.595356 1.779754 0.000000 4.983255 4.959013 2.774321 7.399401 4.103655 2.580259 4.770405 2.185085 3.438002 1.093326 3.924670 2.163337 3.414471 6.219683 4.623834 4.630540 2.350666 2.337342 4.674182 4.668621 0.000000 2.904918 2.928475 4.571172 10.433520 6.958577 5.883308 8.355552 3.454226 2.171727 3.924160 1.092704 3.449325 2.185683 9.469899 6.975122 6.962538 6.114044 6.121911 8.559960 8.571268 5.017374 0.000000 5.721731 2.931466 4.665644 9.877188 6.492255 4.963735 7.260000 3.451240 3.911014 2.179635 3.446494 1.093231 2.175330 8.703101 6.906011 6.908992 4.720448 4.714543 7.127397 7.125619 2.491361 4.351815 0.000000 1.1891608 0.1822564 0.1585149 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= 162 163 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5194 LenP2D= 16824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1435.43063724774 -1435.46260690964 -0.031969661902 -1435.58382064548 -0.121213735838 -1435.10371869925 0.480101946233 -1435.59920530578 -0.495486606539 -1435.65573715522 -0.056531849435 -1435.65599716304 -0.000260007822 -1435.65604737360 -0.000050210563 -1435.65606298989 -0.000015616288 -1435.65617466703 -0.000111677136 -1435.65617472393 -0.000000056905 -1435.65617465333 0.000000070600 -1435.65617498565 -0.000000332321 -1435.65617500534 -0.000000019683 -1435.65617500746 -0.000000002124 -1435.65617500759 -0.000000000130 -1435.65617500762 -0.000000000027 -1435.65617500759 0.000000000024 -1435.65617501 18 1.431320197876e+03 -5.341640721055e+03 1.497297011121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.68729307e-01 1.58499235e+00 1.47240492e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018070048 -0.044526680 -0.004053043 0.047724447 0.005209841 -0.000015766 -0.011048769 0.001241392 0.000218437 -0.074578051 -0.042230735 -0.003296317 0.000703909 -0.005271328 -0.000471345 -0.000441633 -0.014878342 -0.001391880 0.002779517 0.013052390 0.001178843 0.004823741 -0.008941617 -0.000909876 0.014927835 0.033610172 0.003040224 -0.002253976 0.002244538 0.000228644 0.005000278 -0.002587679 -0.000293511 0.002013052 0.008393165 0.000778601 -0.025916204 -0.003008572 0.000021070 0.061714952 0.040478197 0.003273238 0.001080950 0.005375682 0.002094314 0.001003967 0.005710155 -0.001058479 -0.002549109 0.004503096 0.002368437 -0.002588834 0.004930325 -0.001406036 -0.001262341 -0.003536755 -0.003797021 -0.001135509 -0.004254162 0.003069271 -0.003336507 0.003633103 0.000367714 0.000103325 -0.000246403 -0.000030977 0.001305007 0.001100216 0.000085458 0.074578051 0.017229270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1435.67204771491 -1435.67209733334 -0.000049618431 -1435.67209598083 0.000001352516 -1435.67209831063 -0.000002329798 -1435.67210512611 -0.000006815487 -1435.67210507747 0.000000048642 -1435.67210487239 0.000000205079 -1435.67210532328 -0.000000450885 -1435.67210534132 -0.000000018048 -1435.67210534199 -0.000000000664 -1435.67210534210 -0.000000000115 -1435.67210534211 -0.000000000009 -1435.67210534 12 1.430496728950e+03 -5.296414414861e+03 1.475122528693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714775 -100.713836 -18.820296 -14.024841 -9.998687 -9.986803 -9.985035 -9.981566 -9.967790 -9.960654 -9.942549 -9.940654 -9.940001 -9.937341 -9.193605 -9.192816 -7.019781 -7.018723 -7.005610 -7.004874 -7.004712 -7.004483 -1.000010 -0.847687 -0.834911 -0.800454 -0.770354 -0.761608 -0.704397 -0.698803 -0.661881 -0.601652 -0.569032 -0.555348 -0.517052 -0.478728 -0.475837 -0.463427 -0.447957 -0.429521 -0.428902 -0.408367 -0.394437 -0.385197 -0.376688 -0.362649 -0.356141 -0.347809 -0.328651 -0.312697 -0.309686 -0.305266 -0.300340 -0.299684 -0.281256 -0.277293 -0.274578 -0.244595 -0.213404 -0.068727 -0.054510 -0.044074 -0.024288 -0.019631 -0.008047 0.021821 0.057134 0.068206 0.074078 0.090312 0.105870 0.114972 0.117178 0.130888 0.135930 0.149125 0.160720 0.162925 0.181253 0.189311 0.207573 0.207973 0.212928 0.231684 0.235817 0.259489 0.266893 0.270565 0.270728 0.289073 0.309918 0.319611 0.324523 0.326421 0.335353 0.341553 0.349809 0.365527 0.368312 0.380491 0.383874 0.390691 0.394815 0.403801 0.406690 0.420487 0.434268 0.444896 0.460796 0.479757 0.501562 0.506517 0.536147 0.546573 0.583336 0.590144 0.603119 0.618439 0.631652 0.655673 0.662913 0.673325 0.691561 0.718775 0.745682 0.786855 0.796083 0.816460 0.823962 0.842772 0.866046 0.895597 0.919529 0.934370 0.947986 0.969695 0.987221 1.009722 1.010769 1.047285 1.072899 1.074038 1.131848 1.134969 1.179371 1.198031 1.255985 1.267265 1.293559 1.384625 1.430404 1.773079 5.860468 5.871241 5.890662 5.896837 5.903339 5.907910 8.767370 8.850885 22.227373 22.419915 22.483674 22.506508 22.544788 22.594691 22.611620 22.627566 22.658405 22.747857 31.473225 41.536765 217.661908 217.761706 137.016892 137.016896 29.115774 22.047949 15.956330 15.958775 15.955447 15.956550 15.957673 15.949506 15.954153 15.954965 15.954765 15.956962 21.398374 21.398135 20.478802 20.478956 20.497815 20.498399 20.497755 20.497646 2.522664 2.202634 1.862095 2.538391 1.855943 2.079377 1.862319 1.966467 1.988314 1.506285 1.594652 1.796818 1.457572 1.399330 0.937389 1.438477 1.857257 1.365599 1.121596 1.627796 1.517094 1.105028 1.733716 1.783517 1.558963 1.260357 1.509034 2.065590 1.939985 1.830621 1.562969 1.422970 2.407018 2.013705 2.452457 1.663257 1.942588 1.488812 1.755201 2.668838 1.834273 1.720665 2.671392 2.082915 1.141886 1.295681 1.902063 1.251073 1.394775 1.556379 1.290701 1.869418 1.475468 1.432045 1.450476 1.192468 1.483312 1.357300 1.298807 1.646888 2.010682 1.634586 1.105898 1.144708 1.384182 1.347690 1.418590 1.514914 1.362569 1.376324 1.805440 1.542658 1.880886 1.680435 2.158112 1.442594 2.026269 1.505151 1.577105 2.452828 2.454242 2.326196 1.387645 2.012005 1.789713 1.314643 1.751333 2.089388 2.606369 1.505831 2.969390 2.059341 3.106847 2.332826 2.013792 1.887341 2.818455 2.540196 3.198227 3.071143 3.185341 2.636014 2.818310 2.941779 3.340084 2.827600 3.017857 2.988120 2.725592 3.018484 3.023068 3.351144 2.944467 3.132545 3.139760 2.953422 2.570465 2.943068 3.092455 2.552678 2.752137 3.607936 2.945788 2.852933 2.819524 3.223999 3.603977 3.022396 3.133392 5.368988 16.519107 16.516878 16.537717 16.558936 16.564205 16.528601 34.835890 34.894512 57.407857 57.414797 57.405573 57.408508 57.407139 57.397150 57.394928 57.373907 57.396660 57.383510 80.061016 105.842013 561.880377 561.990238 1.430496728950D+03 PT900.600S 2018-02-13T23:57:59.000+01:00 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 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H 0.038350 -0.006716 -0.242920 0.018579 -0.397113 -0.298619 -0.428095 0.511900 -0.359974 -0.318398 -0.187227 -0.218196 -0.156510 -0.161462 0.246772 0.246758 0.216626 0.216638 0.244455 0.244417 0.258664 0.277461 0.254609 0.00000 -9.98680 -9.98504 -9.98157 -9.96779 -9.96065 -9.94255 -9.94065 -9.94000 -9.93734 -9.19361 -9.19282 -7.01978 -7.01872 -7.00561 -7.00487 -7.00471 -7.00448 -1.00001 -0.84769 -0.83491 -0.80045 -0.77035 -0.76161 -0.70440 -0.69880 -0.66188 -0.60165 -0.56903 -0.55535 -0.51705 -0.47873 -0.47584 -0.46343 -0.44796 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22.22737 22.41992 22.48367 22.50651 22.54479 22.59469 22.61162 22.62757 22.65841 22.74786 31.47323 41.53677 217.66191 217.76171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71477 -100.71384 -18.82030 -14.02484 -9.99869 -9.98680 -9.98504 -9.98157 -9.96779 -9.96065 -9.94255 -9.94065 -9.94000 -9.93734 -9.19361 -9.19282 -7.01978 -7.01872 -7.00561 -7.00487 -7.00471 -7.00448 -1.00001 -0.84769 -0.83491 -0.80045 -0.77035 -0.76161 -0.70440 -0.69880 -0.66188 -0.60165 -0.56903 -0.55535 -0.51705 -0.47873 -0.47584 -0.46343 -0.44796 -0.42952 -0.42890 -0.40837 -0.39444 -0.38520 -0.37669 -0.36265 -0.35614 -0.34781 -0.32865 -0.31270 -0.30969 -0.30527 -0.30034 -0.29968 -0.28126 -0.27729 -0.27458 -0.24459 -0.21340 -0.06873 -0.05451 -0.04407 -0.02429 -0.01963 -0.00805 0.02182 0.05713 0.06821 0.07408 0.09031 0.10587 0.11497 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0.09819 -0.02185 0.00306 0.05203 -0.23923 0.11922 -0.08483 0.00825 -0.13763 0.00876 -0.09039 -0.00466 -0.04083 0.00461 0.01258 -0.07250 0.00118 -0.06568 -0.04787 0.02610 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|23 H 1S|2S 0.74384 1.22401 0.97480 1.00995 1.09273 0.92431 1.80151 1.78347 1.80232 0.22715 0.22880 0.22778 0.91041 0.67838 0.91315 0.91462 0.58827 0.96834 0.74383 1.22402 0.97462 1.01035 1.08882 0.92869 1.78202 1.80278 1.80268 0.22888 0.22724 0.22784 0.66003 0.92441 0.91681 0.56674 0.95754 0.98114 1.13233 0.85933 0.94646 0.90536 0.97132 1.14917 1.30962 0.17774 0.33379 0.45840 1.16045 0.82961 0.95488 0.75267 1.02376 0.85799 0.82347 0.16869 0.21559 0.22186 1.17427 0.81420 0.72609 0.63564 0.82907 0.88245 0.95651 0.03666 0.10777 0.23678 1.17441 0.81415 0.74518 0.63191 0.80885 0.81146 0.96444 0.04711 0.09995 0.18449 1.17423 0.81429 0.72573 0.64137 0.83165 0.90656 0.95486 0.06068 0.13002 0.17535 1.17440 0.81402 0.77436 0.24612 0.77626 0.93881 0.83265 -0.06542 -0.17125 0.18417 1.17442 0.81394 0.73768 0.73012 0.92644 0.77451 0.85357 0.06446 -0.03139 0.25804 1.17431 0.81417 0.74916 0.51538 0.92514 0.90845 0.80438 0.04518 0.09496 0.28066 1.17436 0.81406 0.75301 0.51244 0.91155 0.92841 0.78444 0.04198 0.05962 0.21473 1.17437 0.81408 0.75140 0.53365 0.90351 0.93894 0.77539 0.00090 0.10745 0.22495 1.17446 0.81403 0.74707 0.64907 0.75860 0.93950 0.84609 -0.04606 -0.02675 0.25157 1.17466 0.81379 0.78810 0.32369 0.91838 0.80576 0.77723 0.12709 0.19547 0.22184 0.50952 0.24468 0.50944 0.24463 0.51339 0.27582 0.51344 0.27607 0.50441 0.24963 0.50440 0.24964 0.51518 0.22871 0.50661 0.21076 0.51083 0.23138 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 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H -0.013818 -0.048441 -0.243530 -0.008977 -0.399444 -0.281955 -0.414736 0.495880 -0.301792 -0.311794 -0.194588 -0.224639 -0.107589 -0.146014 0.245798 0.245927 0.210783 0.210484 0.245962 0.245956 0.256110 0.282628 0.257790 0.00000 5.34879894e-01 1.58212176e+00 1.47061567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3595 4.0214 0.3738 4.2614 -137.2652 -90.9110 -96.0971 -8.8567 -0.4356 0.4884 -29.1741 17.1802 11.9940 -8.8567 -0.4356 0.4884 112.0329 54.9547 10.7304 -44.6917 31.4995 2.8300 -58.1083 13.8749 4.5799 1.1474 -9573.9563 -1057.5899 -130.1688 -124.6200 50.4796 117.8479 -44.1113 48.2735 -48.2364 -1290.4087 -1209.5701 -206.8410 -6.4189 18.2095 28.0156 0 -1435.6721053 9.848E-9 8.483E-5 -21.6902501,12.7730248,8.9172253,-6.5847214,-0.3238586,0.3631186 C01 [X(C10H9Cl2N1O1)] 0.5348799 1.5821218 0.1470616 @ -0.000043424 -0.000047919 -0.000012968 0.000047204 0.000037654 0.000003854 0.000136481 0.000077212 -0.000017873 0.000281652 0.000125738 0.000001436 0.000014986 0.000068007 -0.000001009 -0.000013819 -0.000056006 0.000006437 -0.000115988 -0.000073172 -0.000007316 -0.000171383 -0.000283919 -0.000008834 -0.000032436 0.000306414 0.000035130 0.000130845 0.000127920 0.000007159 0.000051324 -0.000079893 -0.000014916 0.000019421 -0.000016909 -0.000004163 -0.000210548 0.000023627 -0.000002575 -0.000148092 -0.000101292 0.000009856 -0.000025660 -0.000017999 -0.000013235 -0.000009948 -0.000029511 0.000005233 -0.000017590 -0.000009327 0.000004810 -0.000043772 -0.000010792 -0.000008459 0.000024292 -0.000007029 0.000002290 0.000024903 0.000002733 0.000006068 0.000077169 -0.000034339 0.000009194 -0.000008455 -0.000008412 -0.000006258 0.000032837 0.000007214 0.000006139 221.01909999999992 AuxInfo=1/0/N:7,5,12,10,14,6,11,13,9,8,2,1,4,3/CRV:3.3,4.3,5.2,7.3,8.3,9.3,10.3,13.1/rA:23ClClON1CCCC3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s3s5;s5;s3;s1s8;s8;s9;s10;s2s11s12;s4s7;s5;s5;s6;s6;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000254725 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.01909999999992 0 1 AuxInfo=1/0/N:7,5,12,10,14,6,11,13,9,8,2,1,4,3/CRV:3.3,4.3,5.2,7.3,8.3,9.3,10.3,13.1/rA:23ClClON1CCCC3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s3s5;s5;s3;s1s8;s8;s9;s10;s2s11s12;s4s7;s5;s5;s6;s6;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4150.inp" -scrdir="/scratch/" chk=000254725-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 000254725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 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| 0.000299 0.000093 0.024112 0.009464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.1230443819 174 396 174 59 59 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 23 23 23 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 0 221.01909999999992 AuxInfo=1/0/N:7,5,12,10,14,6,11,13,9,8,2,1,4,3/CRV:3.3,4.3,5.2,7.3,8.3,9.3,10.3,13.1/rA:23ClClON1CCCC3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s3s5;s5;s3;s1s8;s8;s9;s10;s2s11s12;s4s7;s5;s5;s6;s6;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552784 0.000000 2.960982 6.035731 0.000000 8.106742 11.871713 5.932594 0.000000 4.950325 8.320679 2.399142 3.558272 0.000000 4.424380 6.913880 1.471872 4.984724 1.531598 0.000000 6.492574 9.426749 3.795700 2.666050 1.553968 2.537256 0.000000 2.798734 4.643001 1.395710 7.273685 3.716322 2.457284 4.979510 0.000000 1.810747 4.094012 2.399810 8.281051 4.788158 3.746045 6.189219 1.421464 0.000000 4.110269 4.109642 2.492733 7.877977 4.395401 2.896257 5.348210 1.417683 2.438999 0.000000 2.778289 2.788734 3.705564 9.632358 6.103523 4.922914 7.434769 2.466530 1.405070 2.831464 0.000000 4.628520 2.795678 3.767730 9.290824 5.801880 4.308984 6.749643 2.461124 2.817790 1.412970 2.457256 0.000000 4.087357 1.820650 4.215614 10.063084 6.508050 5.125834 7.653813 2.822364 2.419860 2.429549 1.409983 1.405074 0.000000 7.311990 10.766282 4.915222 1.193093 2.516132 3.855327 1.472971 6.212521 7.301408 6.734199 8.618672 8.145020 8.968763 0.000000 4.778325 8.538970 2.620804 3.632815 1.103730 2.164264 2.193713 3.951425 4.851665 4.786048 6.198450 6.150495 6.730946 2.775677 0.000000 4.759907 8.533852 2.615172 3.631814 1.103776 2.163829 2.193544 3.946469 4.840762 4.787302 6.188620 6.150402 6.725853 2.775035 1.777799 0.000000 4.946841 6.858658 2.121845 5.322517 2.193316 1.110524 2.803363 2.750562 4.078375 2.849739 5.114210 4.194693 5.138496 4.173615 3.098032 2.528276 0.000000 4.957276 6.860807 2.122801 5.325967 2.193288 1.110540 2.807925 2.751911 4.084712 2.844536 5.120049 4.191791 5.140538 4.177330 2.525394 3.097605 1.806513 0.000000 6.893267 9.425974 4.117056 3.193681 2.199548 2.781811 1.107734 5.162339 6.431735 5.353526 7.601562 6.710966 7.700138 2.102980 3.111403 2.552699 2.588866 3.154584 0.000000 6.906875 9.431754 4.121577 3.193845 2.200007 2.783099 1.107776 5.167184 6.440976 5.353513 7.610654 6.712179 7.705718 2.102939 2.553187 3.111638 3.149113 2.595356 1.779754 0.000000 4.983255 4.959013 2.774321 7.399402 4.103655 2.580259 4.770405 2.185086 3.438002 1.093326 3.924670 2.163337 3.414471 6.219683 4.623834 4.630541 2.350665 2.337343 4.674182 4.668622 0.000000 2.904918 2.928475 4.571171 10.433520 6.958577 5.883307 8.355552 3.454225 2.171726 3.924159 1.092704 3.449325 2.185683 9.469898 6.975122 6.962538 6.114043 6.121911 8.559960 8.571267 5.017374 0.000000 5.721731 2.931466 4.665644 9.877189 6.492255 4.963735 7.260000 3.451240 3.911014 2.179635 3.446493 1.093231 2.175329 8.703102 6.906011 6.908993 4.720448 4.714543 7.127396 7.125619 2.491361 4.351815 0.000000 C10H9Cl2NO 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 0 221.01909999999992 AuxInfo=1/0/N:7,5,12,10,14,6,11,13,9,8,2,1,4,3/CRV:3.3,4.3,5.2,7.3,8.3,9.3,10.3,13.1/rA:23ClClON1CCCC3C3C3C3C3C3C2HHHHHHHHH/rB:;;;;s3s5;s5;s3;s1s8;s8;s9;s10;s2s11s12;s4s7;s5;s5;s6;s6;s7;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1891608 0.1822564 0.1585149 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= 6105 NPrTT= 30209 LenC2= 5194 LenP2D= 16824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 161 163 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1435.46827029942 -1435.48191814534 -0.013647845914 -1435.58346624281 -0.101548097474 -1435.22777244194 0.355693800874 -1435.63892182269 -0.411149380751 -1435.67107109164 -0.032149268957 -1435.67204974004 -0.000978648400 -1435.67213075944 -0.000081019396 -1435.67214646483 -0.000015705388 -1435.67215061025 -0.000004145422 -1435.67210931692 0.000041293335 -1435.67210941654 -0.000000099628 -1435.67210925223 0.000000164309 -1435.67210948670 -0.000000234469 -1435.67210949898 -0.000000012274 -1435.67210949982 -0.000000000847 -1435.67210949992 -0.000000000097 -1435.67210949991 0.000000000015 -1435.67210949991 0.000000000000 -1435.67210950 19 1.430496670949e+03 -5.296414203244e+03 1.475122378413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 3.33D+02 1.14D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 1.62D+02 4.08D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 8.32D-01 1.41D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 1.90D-03 8.81D-03. 55 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 3.33D-07 8.00D-05. 15 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 3.50D-11 6.43D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 4.87D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.602 16.637 134.543 -0.162 0.061 63.992 338.144 46.646 267.367 -0.484 0.163 98.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859.200S 2018-02-14T00:01:47.000+01:00 -100.71478 -100.71384 -18.82029 -14.02484 -9.99869 -9.98680 -9.98504 -9.98157 -9.96779 -9.96066 -9.94255 -9.94066 -9.94001 -9.93734 -9.19361 -9.19282 -7.01978 -7.01872 -7.00561 -7.00487 -7.00471 -7.00448 -1.00001 -0.84769 -0.83491 -0.80045 -0.77035 -0.76161 -0.70440 -0.69880 -0.66188 -0.60165 -0.56903 -0.55535 -0.51705 -0.47873 -0.47584 -0.46343 -0.44796 -0.42952 -0.42890 -0.40837 -0.39444 -0.38520 -0.37669 -0.36265 -0.35614 -0.34781 -0.32865 -0.31270 -0.30969 -0.30527 -0.30034 -0.29969 -0.28126 -0.27730 -0.27458 -0.24460 -0.21340 -0.06873 -0.05451 -0.04408 -0.02429 -0.01963 -0.00805 0.02182 0.05714 0.06820 0.07408 0.09031 0.10587 0.11497 0.11718 0.13088 0.13593 0.14913 0.16072 0.16292 0.18125 0.18931 0.20758 0.20797 0.21293 0.23168 0.23578 0.25948 0.26690 0.27054 0.27072 0.28906 0.30991 0.31962 0.32452 0.32642 0.33532 0.34155 0.34980 0.36553 0.36828 0.38049 0.38382 0.39070 0.39481 0.40380 0.40669 0.42047 0.43427 0.44489 0.46080 0.47975 0.50157 0.50655 0.53614 0.54658 0.58333 0.59013 0.60313 0.61844 0.63165 0.65567 0.66290 0.67331 0.69155 0.71877 0.74567 0.78685 0.79608 0.81645 0.82395 0.84276 0.86606 0.89560 0.91953 0.93437 0.94798 0.96969 0.98721 1.00972 1.01077 1.04727 1.07288 1.07404 1.13184 1.13501 1.17937 1.19803 1.25597 1.26727 1.29356 1.38463 1.43041 1.77308 5.86048 5.87125 5.89066 5.89682 5.90333 5.90789 8.76737 8.85088 22.22737 22.41991 22.48367 22.50651 22.54478 22.59469 22.61162 22.62756 22.65840 22.74785 31.47322 41.53677 217.66191 217.76170 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 23 Cl Cl O N C C C C C C C C C C H H H H H H H H H -0.013787 -0.048460 -0.243548 -0.008970 -0.399418 -0.281976 -0.414731 0.495976 -0.301849 -0.311866 -0.194630 -0.224643 -0.107535 -0.146028 0.245796 0.245923 0.210801 0.210476 0.245958 0.245949 0.256127 0.282636 0.257799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O N C C C C C C C C C C -0.013787 -0.048460 -0.243548 -0.008970 0.092300 0.139301 0.077176 0.495976 -0.301849 -0.055739 0.088006 0.033156 -0.107535 -0.146028 0.00000 -4.88563084e-01 -1.60376710e+00 3.49195577e-03 2.05602117e+02 1.66369917e+01 1.34542697e+02 -1.62306290e-01 6.07189658e-02 6.39915550e+01 -9.3049 -6.8409 -0.0022 -0.0007 0.0020 2.9209 26.4177 45.1732 47.3186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4142 44.9630 47.2627 81.7544 130.0638 134.1068 138.7094 162.9028 168.2406 213.8038 267.4753 331.1474 353.3788 371.3324 372.0807 416.0796 439.7213 517.7061 548.2155 551.7751 636.5721 700.9486 702.0573 757.8834 796.9506 806.2760 865.0460 868.1205 925.1402 927.0148 990.0976 1031.4573 1038.9874 1083.2593 1087.6379 1093.0878 1148.1644 1171.9799 1232.7683 1254.8482 1267.4543 1268.2638 1287.3243 1338.7283 1359.4735 1381.3438 1392.8127 1452.4610 1460.2047 1474.7541 1487.6788 1570.5074 1594.8532 2203.5264 2944.5005 2986.4786 3004.0841 3029.1692 3037.8461 3097.8227 3158.4478 3179.2113 3182.8087 8.8522 2.7663 8.3388 3.4792 8.4343 2.3626 6.2186 13.3163 4.8477 9.0930 6.7916 7.7372 5.0527 3.6298 11.8719 10.7068 3.2178 5.4471 4.1111 5.5408 7.8049 3.6407 7.6678 1.1336 1.4989 7.5727 1.3797 1.2558 1.3419 5.8997 6.6013 4.0702 3.8319 2.5943 2.8525 1.6098 1.3154 1.1522 3.0334 1.4669 1.2416 1.2226 1.0781 1.3923 4.4712 2.0376 2.6696 1.0870 2.1963 1.1412 1.1302 7.7776 7.5522 12.4478 1.0548 1.0585 1.1073 1.0599 1.1010 1.1054 1.0881 1.0963 1.0939 0.0036 0.0033 0.0110 0.0137 0.0841 0.0250 0.0705 0.2082 0.0808 0.2449 0.2863 0.4999 0.3718 0.2949 0.9684 1.0921 0.3666 0.8602 0.7280 0.9939 1.8634 1.0539 2.2267 0.3836 0.5609 2.9005 0.6083 0.5576 0.6767 2.9871 3.8127 2.5514 2.4372 1.7937 1.9881 1.1333 1.0217 0.9325 2.7161 1.3609 1.1751 1.1586 1.0526 1.4702 4.8687 2.2907 3.0513 1.3511 2.7591 1.4624 1.4737 11.3026 11.3180 35.6106 5.3882 5.5624 5.8876 5.7299 5.9866 6.2503 6.3955 6.5287 6.5289 2.9097 6.0036 2.5093 1.0585 3.2835 1.3944 3.5879 2.2677 0.0006 0.1215 4.3779 0.3530 0.5432 0.6940 2.4404 1.7999 6.3716 3.0338 7.6753 2.5078 23.0486 2.9077 68.7516 11.3670 46.5661 14.4495 22.3595 0.2217 0.0056 12.6857 28.4770 73.5388 23.6233 11.3350 38.9610 0.5958 3.3262 0.5288 167.6264 93.1360 9.0869 6.1979 0.0923 1.7552 17.2087 32.0901 7.8711 6.4977 245.0479 28.3096 1.4261 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