Gaussian 09 GINC-KIMIK2032 CBGUSER 000259269 EM64L-G09RevD.01 21-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 257.0511999999999 0 1 AuxInfo=1/0/N:16,17,12,14,11,6,8,7,13,5,15,10,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s4s11;s8;s2s10s13;s12;s14s16;s11;s12;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26117.inp" -scrdir="/scratch/" chk=000259269.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 000259269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 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 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 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 14 14 16 16 17 10 15 9 13 23 24 6 7 10 8 12 9 11 9 14 15 13 18 16 19 15 17 20 17 21 22 1.713 1.7121 1.2024 1.3942 1.0096 1.0079 1.4747 1.4351 1.3815 1.4328 1.3839 1.5206 1.3681 1.4946 1.3813 1.411 1.4344 1.0905 1.4117 1.0877 1.409 1.4104 1.0908 1.3916 1.0913 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 13 13 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 1 1 5 7 7 13 6 6 16 4 4 11 8 8 17 2 2 10 12 12 17 14 14 16 4 4 4 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 16 16 16 17 17 17 23 24 24 7 10 10 8 12 12 9 11 11 9 14 14 7 8 8 5 15 15 13 18 18 16 19 19 11 15 15 17 20 20 10 13 13 17 21 21 16 22 22 119.293 118.3108 114.4201 108.5666 133.1439 118.2895 108.4095 131.5923 119.9982 108.7781 123.0015 128.2204 109.7469 121.3779 128.8753 126.5558 128.9454 104.4985 121.876 118.1036 120.02 118.4794 120.9685 120.5487 118.374 121.9387 119.6873 119.2677 121.7313 118.9009 118.2999 120.8703 120.8298 118.5891 120.1066 121.3041 121.4741 118.7466 119.7793 120.4759 119.3507 120.1733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 14 14 6 6 9 9 1 1 5 5 7 7 18 18 6 6 19 19 4 4 11 11 8 8 20 20 12 12 21 21 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 1 15 1 15 9 14 9 14 16 19 16 19 3 8 3 8 13 18 13 18 3 7 3 7 17 20 17 20 2 13 2 13 4 15 4 15 17 21 17 21 2 10 2 10 16 22 16 22 14 22 14 22 166.6857 -16.9921 19.4764 -164.2014 -0.1159 179.8379 179.8837 -0.1626 0.1988 -179.851 -179.8008 0.1494 -0.1794 -179.9213 179.8201 0.0782 -0.0154 179.9633 -179.9755 0.0032 -179.9556 0.0022 -0.0063 179.9515 179.6246 -0.2016 -0.3222 179.8515 0.118 179.4552 -179.9419 -0.6047 -179.6897 0.1308 0.3336 -179.8459 0.0069 -179.9806 179.9812 -0.0064 -0.1731 179.6664 179.5784 -0.5822 175.8226 -0.6045 -3.5175 -179.9446 -0.0008 179.9868 -179.9596 0.028 4.347 -175.4901 -179.3178 0.8452 -0.014 -179.9927 179.9736 -0.0051 0.0112 179.9897 -179.9763 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 7750 NPrTT= 39157 LenC2= 6855 LenP2D= 22569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.88D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00768 0.00881 0.01454 0.01599 0.01683 0.01719 0.01724 0.01770 0.01800 0.01917 0.01955 0.02021 0.02071 0.02081 0.02093 0.02129 0.02160 0.02178 0.02198 0.02198 0.04407 0.14852 0.15993 0.16000 0.16001 0.16006 0.16012 0.16046 0.20209 0.22007 0.22734 0.23772 0.24594 0.24980 0.25000 0.25000 0.25011 0.25046 0.25491 0.26861 0.30066 0.31883 0.32531 0.34454 0.34668 0.34723 0.34770 0.34921 0.35077 0.35391 0.36007 0.38522 0.39675 0.41296 0.42965 0.44029 0.45658 0.46041 0.46227 0.46762 0.47204 0.47311 0.49256 0.50187 0.52172 0.96782 RFO step: Lambda=-5.85409928D-07. 1 2 3 0.00052447 0.00000161 0.00000000 0.00005092 0.00005090 0.00005090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 A41 A42 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.43299 3.43696 2.38469 2.61635 1.92258 1.91923 2.81198 2.70456 2.65249 2.70663 2.66130 2.85059 2.63045 2.82801 2.65062 2.67770 2.70256 2.07003 2.68605 2.06412 2.69962 2.67932 2.06936 2.67468 2.07093 2.06913 2.10157 2.10127 2.08031 1.89324 2.34443 2.04551 1.88736 2.31228 2.08354 1.89948 2.15759 2.22612 1.90835 2.13053 2.24430 2.20947 2.23737 1.83634 2.10461 2.08048 2.09810 2.08160 2.09523 2.10636 2.06991 2.11643 2.09685 2.11417 2.11787 2.05115 2.06647 2.09462 2.12210 2.10368 2.04707 2.13243 2.12266 2.07741 2.08311 2.09326 2.09829 2.09163 -3.13647 0.00585 -0.00308 3.13924 0.00001 -3.14130 3.14144 0.00012 -0.00054 3.14144 3.14119 -0.00002 0.00043 -3.14124 -3.14134 0.00017 0.00053 -3.14125 -3.14130 0.00011 3.14125 -0.00022 -0.00004 -3.14151 3.14043 0.00084 -0.00157 -3.14116 -0.00030 3.14141 -3.14142 0.00028 -3.14039 -0.00084 0.00141 3.14095 -0.00012 -3.14156 3.14125 -0.00019 0.00027 3.14149 -3.14125 -0.00002 -3.14046 0.00044 0.00103 -3.14127 -0.00002 -3.14155 3.14145 -0.00008 -0.00135 3.14060 3.14095 -0.00029 0.00005 -3.14152 3.14149 -0.00008 0.00002 3.14159 3.14154 -0.00007 0.00006 0.00000 0.00027 0.00009 0.00000 0.00005 0.00007 -0.00013 0.00007 -0.00008 0.00010 0.00000 0.00011 0.00010 0.00007 0.00017 -0.00008 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00008 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00010 0.00009 0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00009 -0.00001 -0.00007 -0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00002 -0.00007 -0.00004 0.00010 0.00000 0.00002 -0.00003 -0.00001 0.00008 -0.00007 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00004 -0.00005 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00010 0.00038 0.00017 0.00020 0.00009 -0.00015 0.00005 -0.00006 0.00010 0.00003 0.00010 0.00017 0.00005 0.00030 -0.00007 0.00002 0.00006 0.00006 -0.00007 0.00008 0.00003 0.00010 0.00002 0.00003 -0.00017 -0.00033 -0.00048 0.00003 -0.00025 0.00022 -0.00004 0.00009 -0.00006 0.00005 -0.00010 0.00004 0.00002 0.00008 -0.00010 0.00003 0.00004 -0.00008 0.00021 -0.00008 -0.00013 -0.00007 0.00020 -0.00013 0.00003 0.00006 -0.00010 -0.00014 -0.00011 0.00024 0.00000 0.00005 -0.00006 -0.00003 0.00020 -0.00017 0.00000 -0.00010 0.00010 -0.00006 -0.00005 0.00011 -0.00372 -0.00435 0.00619 0.00555 -0.00006 -0.00031 0.00008 -0.00017 0.00054 0.00033 0.00042 0.00021 -0.00025 -0.00023 -0.00009 -0.00007 -0.00044 -0.00030 -0.00023 -0.00009 0.00030 0.00020 0.00003 -0.00008 0.00113 -0.00079 0.00135 -0.00057 -0.00008 -0.00019 -0.00033 -0.00044 -0.00121 0.00075 -0.00136 0.00059 0.00009 -0.00002 0.00026 0.00015 -0.00035 -0.00017 -0.00037 -0.00020 -0.00080 -0.00019 -0.00068 -0.00007 0.00003 -0.00003 0.00013 0.00007 0.00111 0.00094 0.00050 0.00033 -0.00003 -0.00005 0.00008 0.00006 -0.00003 -0.00001 0.00003 0.00005 0.00010 -0.00003 0.00016 -0.00006 -0.00014 -0.00006 0.00013 -0.00022 0.00007 -0.00015 0.00008 -0.00002 0.00012 0.00016 0.00008 0.00016 -0.00016 -0.00005 0.00000 -0.00004 0.00007 -0.00003 -0.00001 0.00006 0.00000 -0.00001 -0.00010 -0.00001 0.00010 -0.00001 -0.00022 0.00023 0.00005 0.00010 -0.00015 0.00004 0.00000 -0.00004 -0.00007 0.00013 -0.00006 0.00004 -0.00003 0.00000 0.00018 0.00001 -0.00019 -0.00018 0.00021 -0.00004 0.00007 -0.00003 -0.00005 -0.00020 -0.00007 0.00027 0.00000 0.00011 -0.00011 -0.00003 0.00016 -0.00013 0.00003 -0.00009 0.00006 -0.00009 -0.00003 0.00012 -0.00051 -0.00077 -0.00175 -0.00201 0.00011 0.00004 0.00016 0.00010 -0.00006 -0.00015 -0.00011 -0.00019 -0.00014 0.00000 -0.00008 0.00006 -0.00011 -0.00006 -0.00005 -0.00001 0.00006 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00012 0.00009 0.00019 0.00014 0.00009 0.00003 0.00003 0.00007 -0.00001 0.00002 0.00003 -0.00003 0.00008 0.00002 0.00015 0.00021 0.00001 0.00006 -0.00031 -0.00006 -0.00025 0.00000 0.00000 0.00000 0.00002 0.00002 0.00024 0.00019 -0.00001 -0.00007 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00008 -0.00013 0.00026 0.00032 0.00003 0.00014 0.00022 -0.00036 0.00012 -0.00021 0.00018 0.00000 0.00022 0.00033 0.00013 0.00046 -0.00023 -0.00003 0.00006 0.00001 0.00000 0.00005 0.00002 0.00016 0.00003 0.00003 0.00007 0.00000 -0.00004 0.00002 -0.00048 0.00045 0.00001 0.00019 -0.00021 0.00009 -0.00010 0.00001 -0.00005 0.00021 -0.00016 0.00007 0.00001 -0.00008 0.00039 -0.00007 -0.00032 -0.00025 0.00041 -0.00017 0.00010 0.00004 -0.00014 -0.00033 -0.00017 0.00051 0.00001 0.00016 -0.00017 -0.00006 0.00036 -0.00030 0.00003 -0.00019 0.00016 -0.00015 -0.00009 0.00023 -0.00423 -0.00512 0.00443 0.00354 0.00004 -0.00027 0.00025 -0.00007 0.00047 0.00018 0.00031 0.00002 -0.00039 -0.00022 -0.00018 -0.00001 -0.00055 -0.00037 -0.00028 -0.00010 0.00037 0.00024 0.00002 -0.00010 0.00117 -0.00079 0.00147 -0.00048 0.00011 -0.00006 -0.00024 -0.00041 -0.00118 0.00082 -0.00138 0.00062 0.00012 -0.00005 0.00034 0.00017 -0.00020 0.00003 -0.00036 -0.00014 -0.00111 -0.00024 -0.00094 -0.00007 0.00003 -0.00004 0.00016 0.00009 0.00135 0.00113 0.00048 0.00026 -0.00006 -0.00008 0.00011 0.00009 -0.00001 0.00001 0.00006 0.00007 3.43306 3.43684 2.38495 2.61667 1.92261 1.91938 2.81220 2.70420 2.65261 2.70642 2.66148 2.85059 2.63067 2.82834 2.65075 2.67816 2.70233 2.07000 2.68612 2.06414 2.69962 2.67937 2.06938 2.67484 2.07095 2.06916 2.10164 2.10128 2.08027 1.89326 2.34396 2.04597 1.88738 2.31248 2.08333 1.89957 2.15749 2.22612 1.90830 2.13074 2.24414 2.20954 2.23738 1.83626 2.10500 2.08041 2.09778 2.08135 2.09564 2.10620 2.07001 2.11647 2.09671 2.11384 2.11769 2.05166 2.06648 2.09478 2.12193 2.10362 2.04743 2.13213 2.12269 2.07722 2.08327 2.09311 2.09821 2.09187 -3.14070 0.00072 0.00135 -3.14041 0.00006 -3.14157 -3.14150 0.00005 -0.00007 -3.14157 3.14150 0.00000 0.00004 -3.14146 -3.14151 0.00017 -0.00002 3.14157 -3.14158 0.00001 -3.14157 0.00002 -0.00002 3.14158 -3.14159 0.00006 -0.00010 3.14155 -0.00018 3.14135 3.14152 -0.00013 -3.14156 -0.00002 0.00003 3.14157 0.00000 3.14158 -3.14159 -0.00001 0.00007 3.14153 3.14158 -0.00015 -3.14156 0.00019 0.00009 -3.14134 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14146 3.14143 -0.00003 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000048 0.004129 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.628783e-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 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 14 14 16 16 17 10 15 9 13 23 24 6 7 10 8 12 9 11 9 14 15 13 18 16 19 15 17 20 17 21 22 1.8167 1.8188 1.2619 1.3845 1.0174 1.0156 1.488 1.4312 1.4036 1.4323 1.4083 1.5085 1.392 1.4965 1.4026 1.417 1.4301 1.0954 1.4214 1.0923 1.4286 1.4178 1.0951 1.4154 1.0959 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 13 13 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 1 1 5 7 7 13 6 6 16 4 4 11 8 8 17 2 2 10 12 12 17 14 14 16 4 4 4 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 16 16 16 17 17 17 23 24 24 7 10 10 8 12 12 9 11 11 9 14 14 7 8 8 5 15 15 13 18 18 16 19 19 11 15 15 17 20 20 10 13 13 17 21 21 16 22 22 120.4112 120.3941 119.193 108.4748 134.326 117.1991 108.138 132.484 119.378 108.8322 123.6207 127.5471 109.3403 122.0706 128.5891 126.5935 128.1917 105.2147 120.5853 119.2025 120.2122 119.2666 120.0476 120.6858 118.5969 121.2624 120.1407 121.133 121.3449 117.522 118.4 120.0128 121.5871 120.5322 117.2886 122.1793 121.6196 119.0269 119.3535 119.935 120.2234 119.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-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|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 14 14 6 6 9 9 1 1 5 5 7 7 18 18 6 6 19 19 4 4 11 11 8 8 20 20 12 12 21 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 1 15 1 15 9 14 9 14 16 19 16 19 3 8 3 8 13 18 13 18 3 7 3 7 17 20 17 20 2 13 2 13 4 15 4 15 17 21 17 21 2 10 2 10 16 22 16 22 14 22 14 -179.7067 0.335 -0.1766 -180.1349 0.0006 -179.9834 -180.009 0.007 -0.0311 -180.0088 179.9767 -0.001 0.0249 -179.9797 -179.9854 0.01 0.0305 180.0199 -179.9831 0.0063 -180.0196 -0.0125 -0.0022 180.005 -180.0665 0.0482 -0.0899 180.0248 -0.0169 179.9893 180.0097 0.0159 -179.9309 -0.048 0.0806 179.9635 -0.0067 180.0022 -180.0194 -0.0106 0.0152 179.9944 180.0198 -0.0011 -179.9348 0.0249 0.0589 -179.9813 -0.0013 -179.9976 -180.0084 -0.0047 -0.0772 -180.0569 179.9632 -0.0166 0.003 180.0042 -180.006 -0.0048 0.0009 -180.0002 -180.0028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 0 257.0511999999999 AuxInfo=1/0/N:16,17,12,14,11,6,8,7,13,5,15,10,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s4s11;s8;s2s10s13;s12;s14s16;s11;s12;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.037212 0.000000 6.271180 6.877235 0.000000 5.127241 3.017195 5.457411 0.000000 2.709686 3.977743 3.561875 4.226609 0.000000 3.316246 5.309996 3.562679 5.671207 1.474659 0.000000 4.023466 4.479954 2.436411 3.675085 1.435123 2.362604 0.000000 4.698891 6.329136 2.436918 6.050784 2.358442 1.432849 2.384116 0.000000 5.102131 5.981191 1.202384 5.035808 2.403525 2.394537 1.520645 1.494554 0.000000 1.712976 2.689642 4.797006 3.738624 1.381540 2.620995 2.418165 3.721975 3.702534 0.000000 4.548039 4.032127 3.085121 2.440636 2.463705 3.674181 1.368055 3.724712 2.599631 2.835844 0.000000 3.321512 5.924973 4.814576 6.809060 2.607511 1.383872 3.723167 2.439453 3.701647 3.338161 4.991969 0.000000 4.009096 2.708604 4.498927 1.394176 2.834284 4.282932 2.408450 4.738961 3.871271 2.458042 1.434424 5.420660 0.000000 5.746396 7.650209 3.120465 7.416984 3.674435 2.454020 3.742993 1.381327 2.594839 4.996068 5.055177 2.844041 6.117175 0.000000 2.683712 1.712099 5.171130 2.448501 2.418690 3.855359 2.767924 4.713783 4.272466 1.410990 2.448734 4.724973 1.408966 6.068621 0.000000 4.694083 7.333656 5.178020 8.058154 3.834347 2.401020 4.705609 2.771143 4.250246 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6.481021 7.103879 3.429745 8.029535 2.163422 7.738925 2.155291 1.088838 7.605497 4.314980 2.503207 2.480871 0.000000 5.208349 2.612145 6.404926 1.009567 4.812867 6.285502 4.482684 6.819443 5.909827 4.067158 3.345194 7.315806 2.083333 8.198157 2.665644 8.628678 9.014663 3.673631 7.279486 8.758939 9.473726 10.089354 0.000000 6.010116 3.994643 5.364162 1.007871 4.794360 6.173814 3.977114 6.345727 5.159373 4.523009 2.623384 7.401234 2.071792 7.671084 3.331437 8.574277 8.696081 2.450417 7.611405 8.041388 9.533336 9.722972 1.695982 0.000000 0.6881029 0.2910018 0.2045401 -9.98028 -9.97861 -9.97420 -9.92970 -9.92952 -9.92575 -9.92318 -9.91807 -9.91767 -9.91444 -9.91319 -9.91245 -9.21045 -9.20428 -7.03573 -7.02964 -7.02219 -7.02178 -7.01623 -7.01529 -0.99170 -0.88615 -0.85331 -0.82216 -0.80698 -0.77940 -0.72990 -0.70055 -0.68301 -0.66207 -0.61440 -0.59103 -0.55559 -0.54634 -0.51774 -0.49612 -0.48445 -0.47034 -0.44724 -0.43000 -0.42246 -0.41578 -0.40889 -0.40708 -0.39478 -0.38343 -0.38149 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72915 -100.72281 -18.76679 -14.02906 -9.99376 -9.98028 -9.97861 -9.97420 -9.92970 -9.92952 -9.92575 -9.92318 -9.91807 -9.91767 -9.91444 -9.91319 -9.91245 -9.21045 -9.20428 -7.03573 -7.02964 -7.02219 -7.02178 -7.01623 -7.01529 -0.99170 -0.88615 -0.85331 -0.82216 -0.80698 -0.77940 -0.72990 -0.70055 -0.68301 -0.66207 -0.61440 -0.59103 -0.55559 -0.54634 -0.51774 -0.49612 -0.48445 -0.47034 -0.44724 -0.43000 -0.42246 -0.41578 -0.40889 -0.40708 -0.39478 -0.38343 -0.38149 -0.36860 -0.34982 -0.34394 -0.32992 -0.32722 -0.32021 -0.31665 -0.29918 -0.28829 -0.27565 -0.24582 -0.24210 -0.23068 -0.21331 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97464 1.00904 1.09240 0.91189 1.80389 1.78306 1.80205 0.22653 0.22830 0.22743 0.94549 0.67996 0.91415 0.92193 0.51624 0.94947 0.74381 1.22404 0.97453 1.00944 1.08918 0.92265 1.79120 1.79539 1.80238 0.22770 0.22727 0.22746 0.78295 0.83707 0.91785 0.67161 0.75689 0.95363 1.13244 0.85920 0.97538 0.83675 1.34044 1.10596 0.96024 0.38374 0.18739 0.33301 1.15909 0.83129 0.82063 0.76590 0.95701 0.98651 1.20237 0.18118 0.19722 0.55180 1.17422 0.81373 0.74574 0.40583 0.91361 0.91238 0.82153 -0.16097 -0.27771 0.20705 1.17433 0.81371 0.75670 0.42461 0.90504 0.94289 0.76979 -0.16167 -0.17694 0.21352 1.17432 0.81366 0.75054 0.47289 0.93014 0.90868 0.78270 -0.01401 -0.27031 0.23059 1.17429 0.81371 0.75022 0.45457 0.93526 0.90334 0.79571 -0.06571 -0.21259 0.23706 1.17453 0.81360 0.79158 0.30329 0.93209 0.89099 0.69120 0.43329 0.11021 0.16413 1.17428 0.81377 0.73474 0.72689 0.95513 0.80729 0.85985 0.04651 -0.03909 0.25215 1.17426 0.81398 0.74348 0.59666 0.91734 0.94582 0.79056 0.25371 0.21536 0.23186 1.17432 0.81399 0.75091 0.54801 0.92475 0.95375 0.76129 0.08407 0.16150 0.23545 1.17438 0.81398 0.76471 0.28649 0.85942 0.91511 0.79968 -0.06882 -0.35264 0.17335 1.17436 0.81396 0.75419 0.57287 0.93790 0.95425 0.73425 0.07708 0.19468 0.21380 1.17422 0.81393 0.73227 0.66642 0.84450 0.88164 0.90984 0.08971 0.09333 0.26968 1.17441 0.81408 0.75951 0.51455 0.92727 0.94362 0.73761 0.02551 0.09514 0.23568 1.17437 0.81413 0.75484 0.51753 0.94688 0.91460 0.76218 0.15744 -0.04837 0.24349 0.51259 0.20757 0.51542 0.21357 0.51510 0.20672 0.51766 0.24863 0.51820 0.24365 0.49621 0.19526 0.50095 0.18855 -1.7479 0.4551 0.7119 1.9414 -85.0648 -112.8725 -114.5738 14.8006 -3.4471 -1.1914 19.1056 -8.7021 -10.4034 14.8006 -3.4471 -1.1914 74.9631 -61.6387 2.9234 17.8325 -61.6840 16.8438 34.0627 -32.7110 2.7311 5.5837 -3709.6002 -1980.1007 -123.4023 337.2133 -82.1505 312.1048 -6.8831 -12.6750 -4.4534 -952.7449 -829.6253 -354.1400 -25.6913 -12.6308 40.1590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 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0.2798750 0.1971432 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 39157 LenC2= 6819 LenP2D= 22405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1548.39347722689 -1547.75864471524 0.634832511648 -1548.42167047635 -0.663025761105 -1548.65444657912 -0.232776102772 -1548.67076644381 -0.016319864694 -1548.68766608959 -0.016899645777 -1548.68893189231 -0.001265802723 -1548.68908676149 -0.000154869183 -1548.68912275693 -0.000035995433 -1548.68912545452 -0.000002697598 -1548.68912613508 -0.000000680557 -1548.68918691586 -0.000060780778 -1548.68918674154 0.000000174324 -1548.68918687311 -0.000000131574 -1548.68918726663 -0.000000393517 -1548.68918727344 -0.000000006814 -1548.68918727408 -0.000000000635 -1548.68918727413 -0.000000000055 -1548.68918727414 -0.000000000008 -1548.68918727410 0.000000000034 -1548.68918727 20 1.544063948385e+03 -6.324369570240e+03 1.894646288253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.87673553e-01 1.79043077e-01 2.80081326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009392413 0.050096991 0.000307291 -0.044972002 0.025774932 0.000043295 0.014231990 -0.087115865 0.000247264 0.003016732 0.003841985 0.007064951 0.008543696 -0.015767611 -0.000163671 -0.008226039 -0.014519172 -0.000050142 0.019231629 0.011031223 0.000559319 -0.010890670 0.005101625 -0.000105291 -0.019470604 0.082132994 -0.000092704 -0.006331646 -0.030590843 0.000328322 -0.017278053 -0.000769177 0.000280557 0.004921686 0.014191879 0.000015501 -0.002761410 -0.016557293 -0.005018133 0.010814030 -0.005896202 0.000033393 0.027532079 -0.022009985 0.000053321 0.000247060 0.013886621 0.000008472 0.012430084 -0.009098588 0.000030665 -0.000649523 -0.003274366 -0.000266501 -0.001421770 0.002167924 0.000007035 0.000682652 -0.003062455 -0.000000324 0.002215149 0.002318375 0.000005051 0.004456379 0.000590230 0.000018637 -0.006783357 0.008548434 -0.001922607 0.001069496 -0.011021658 -0.001383702 0.087115865 0.018800746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1548.70881285015 -1548.70888949131 -0.000076641163 -1548.70888760045 0.000001890854 -1548.70889033773 -0.000002737273 -1548.70889057964 -0.000000241911 -1548.70889063179 -0.000000052149 -1548.70889063275 -0.000000000962 -1548.70889063286 -0.000000000106 -1548.70889063287 -0.000000000018 -1548.70889063288 -0.000000000004 -1548.70889063 10 1.543053381908e+03 -6.276581440381e+03 1.871375189335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 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1.17428 0.81401 0.74320 0.59946 0.90714 0.94445 0.79039 0.27044 0.21651 0.23272 1.17437 0.81402 0.75139 0.55977 0.91634 0.94648 0.75532 0.08167 0.16540 0.23667 1.17439 0.81401 0.76566 0.28260 0.86511 0.90798 0.79636 -0.08087 -0.41794 0.17839 1.17439 0.81398 0.75464 0.58132 0.92622 0.95266 0.72940 0.07947 0.18959 0.21497 1.17436 0.81395 0.72820 0.72854 0.80909 0.85354 0.90032 0.09093 0.06475 0.26892 1.17445 0.81410 0.75982 0.52589 0.92095 0.93607 0.73243 0.02417 0.09061 0.23954 1.17441 0.81416 0.75484 0.53080 0.94190 0.90585 0.75697 0.15156 -0.04260 0.24702 0.50962 0.20875 0.51285 0.21655 0.51245 0.20791 0.51517 0.25353 0.51495 0.24862 0.48655 0.18803 0.49274 0.18239 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 24 Cl Cl O N C C C C C C C C C C C C C H H H H H H H -0.006877 -0.011290 -0.156406 -0.692266 0.439389 0.331985 0.240051 0.217204 -0.321099 -0.308669 -0.692598 -0.401429 0.714302 -0.416627 -0.432604 -0.218042 -0.234907 0.281622 0.270599 0.279641 0.231293 0.236433 0.325425 0.324868 0.00000 -6.85122594e-01 4.26043185e-02 -3.97234662e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7414 0.1083 -0.0101 1.7448 -83.2906 -114.0980 -115.3199 17.3497 0.0510 0.0144 20.9456 -9.8619 -11.0837 17.3497 0.0510 0.0144 78.5493 -66.4725 -0.0830 19.1420 -68.9854 -0.2480 35.8857 -34.2334 -0.0352 -0.0513 -3807.0268 -2045.7234 -124.1380 381.5662 1.4269 339.7222 0.0191 0.3142 0.0146 -982.1117 -862.8658 -366.7283 0.2785 0.1715 44.2958 0 -1548.7088906 5.928E-9 1.07E-4 15.572534,-7.3320477,-8.2404864,12.899073,0.0379369,0.0107294 C01 [X(C13H7Cl2N1O1)] -0.6851226 0.0426043 -0.0039723 @ -0.000020226 0.000061142 0.000002518 0.000016041 0.000023257 0.000006830 0.000041879 -0.000267320 -0.000093326 -0.000081930 0.000008707 -0.000138548 -0.000148455 -0.000330045 0.000010104 -0.000025560 -0.000086017 0.000012017 0.000158831 0.000230864 -0.000115995 -0.000009289 0.000214592 -0.000103631 -0.000112495 0.000160932 0.000284604 0.000206060 0.000157404 -0.000005038 -0.000159499 -0.000104233 0.000013542 0.000050436 0.000041495 0.000009427 0.000294415 0.000023393 0.000066864 0.000011762 -0.000055804 -0.000017323 -0.000276250 -0.000053459 -0.000027982 -0.000008915 0.000041637 0.000000320 0.000075337 -0.000035170 0.000007620 -0.000039398 0.000011824 0.000003436 0.000008643 0.000009355 -0.000002236 0.000024351 -0.000002412 0.000000337 -0.000011381 0.000018245 -0.000002706 0.000010926 -0.000027117 0.000002475 -0.000002164 0.000008999 0.000063988 -0.000003117 -0.000050270 0.000022703 257.0511999999999 AuxInfo=1/0/N:16,17,12,14,11,6,8,7,13,5,15,10,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s4s11;s8;s2s10s13;s12;s14s16;s11;s12;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259269 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0511999999999 0 1 AuxInfo=1/0/N:16,17,12,14,11,6,8,7,13,5,15,10,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s4s11;s8;s2s10s13;s12;s14s16;s11;s12;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26598.inp" -scrdir="/scratch/" chk=000259269-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 000259269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 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 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| 0.000423 0.000122 0.004148 0.001176 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.671419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.4439586586 200 460 200 67 67 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 24 24 24 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 0 257.0511999999999 AuxInfo=1/0/N:16,17,12,14,11,6,8,7,13,5,15,10,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s4s11;s8;s2s10s13;s12;s14s16;s11;s12;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.227352 0.000000 6.412405 7.009907 0.000000 5.242927 3.014031 5.486892 0.000000 2.804523 4.124532 3.608257 4.268539 0.000000 3.404566 5.480720 3.613789 5.724675 1.488035 0.000000 4.115944 4.589733 2.477397 3.707556 1.431191 2.369027 0.000000 4.788606 6.478574 2.483408 6.089090 2.364884 1.432289 2.387448 0.000000 5.183850 6.084683 1.261925 5.049981 2.391140 2.389717 1.508465 1.496519 0.000000 1.816658 2.816775 4.849640 3.755344 1.403636 2.665202 2.419700 3.753641 3.703214 0.000000 4.661133 4.106906 3.110348 2.451449 2.488377 3.708736 1.391976 3.748396 2.602363 2.844901 0.000000 3.412050 6.140653 4.880910 6.898218 2.651080 1.408299 3.756140 2.452305 3.718020 3.420129 5.055929 0.000000 4.147330 2.780498 4.525728 1.384510 2.884111 4.342735 2.435012 4.777925 3.877319 2.490939 1.430131 5.518058 0.000000 5.859093 7.831677 3.153368 7.471894 3.707433 2.480378 3.764339 1.402646 2.612569 5.058742 5.092497 2.868170 6.174680 0.000000 2.796415 1.818763 5.205247 2.452639 2.445339 3.899041 2.771262 4.740663 4.266680 1.416978 2.444227 4.809193 1.428576 6.122350 0.000000 4.792569 7.557064 5.238254 8.147058 3.882188 2.433091 4.741010 2.791279 4.272854 4.809595 6.114806 1.421398 6.762871 2.452835 6.174132 0.000000 5.853106 8.301912 4.549461 8.403601 4.299640 2.837695 4.756438 2.422694 3.860603 5.486413 6.141271 2.476525 7.048269 1.417836 6.733616 1.415382 0.000000 5.756368 4.980967 2.908815 2.715882 3.471072 4.522100 2.159748 4.256133 2.870464 3.939936 1.095415 5.915384 2.200945 5.481760 3.449366 6.846557 6.677452 0.000000 2.725220 5.768102 5.793146 7.004619 2.984638 2.184717 4.307901 3.454089 4.574293 3.297199 5.472939 1.092287 5.664377 3.960307 4.710309 2.184636 3.460696 6.436636 0.000000 6.871290 8.626782 2.972838 7.935728 4.529714 3.467397 4.285091 2.168671 2.892307 5.922177 5.493177 3.963026 6.717521 1.095056 6.860829 3.455517 2.199069 5.677531 5.055238 0.000000 5.226775 8.210771 6.327787 9.067221 4.805340 3.423321 5.775194 3.887142 5.367489 5.568121 7.131307 2.175542 7.684719 3.441724 6.971166 1.095886 2.173697 7.903142 2.501646 4.359589 0.000000 6.871048 9.391253 5.301699 9.467159 5.393038 3.932475 5.793889 3.420719 4.781285 6.577230 7.167320 3.462021 8.120690 2.184506 7.828439 2.178194 1.094939 7.639405 4.354899 2.542617 2.497434 0.000000 5.299157 2.543569 6.457266 1.017389 4.856445 6.342559 4.524412 6.867494 5.937861 4.075703 3.373497 7.406108 2.092370 8.265897 2.664776 8.722440 9.105840 3.729397 7.372732 8.800343 9.580651 10.186540 0.000000 6.166354 4.023436 5.400745 1.015615 4.868810 6.256698 4.040371 6.409026 5.198395 4.577172 2.660645 7.519608 2.090739 7.745061 3.372109 8.688855 8.796746 2.494407 7.738004 8.079060 9.661276 9.827684 1.753430 0.000000 C13H7Cl2NO 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 0 257.0511999999999 AuxInfo=1/0/N:16,17,12,14,11,6,8,7,13,5,15,10,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24ClClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s4s11;s8;s2s10s13;s12;s14s16;s11;s12;s14;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6669197 0.2798750 0.1971432 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= 7750 NPrTT= 39157 LenC2= 6819 LenP2D= 22405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1548.43817426805 -1547.73084661708 0.707327650970 -1548.41783020986 -0.686983592784 -1548.67732089189 -0.259490682028 -1548.68631593651 -0.008995044618 -1548.70651904117 -0.020203104668 -1548.70836608619 -0.001847045015 -1548.70874078572 -0.000374699526 -1548.70882386122 -0.000083075505 -1548.70884713441 -0.000023273185 -1548.70885748667 -0.000010352269 -1548.70886017578 -0.000002689109 -1548.70886068417 -0.000000508390 -1548.70891448382 -0.000053799645 -1548.70891476901 -0.000000285191 -1548.70891473711 0.000000031897 -1548.70891477689 -0.000000039780 -1548.70891478071 -0.000000003814 -1548.70891478108 -0.000000000377 -1548.70891478112 -0.000000000034 -1548.70891478114 -0.000000000018 -1548.70891478113 0.000000000003 -1548.70891478 22 1.543053057454e+03 -6.276580582740e+03 1.871374651846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 939524096 MDV= 737367725 LenX= 737367725 LenY= 737327284 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082657. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.19D-14 1.33D-09 XBig12= 9.73D+02 2.09D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.19D-14 1.33D-09 XBig12= 1.74D+02 2.02D+00. 72 vectors produced by pass 2 Test12= 1.19D-14 1.33D-09 XBig12= 1.47D+00 1.56D-01. 72 vectors produced by pass 3 Test12= 1.19D-14 1.33D-09 XBig12= 2.33D-03 5.45D-03. 67 vectors produced by pass 4 Test12= 1.19D-14 1.33D-09 XBig12= 5.74D-07 8.80D-05. 20 vectors produced by pass 5 Test12= 1.19D-14 1.33D-09 XBig12= 7.88D-11 1.49D-06. 2 vectors produced by pass 6 Test12= 1.19D-14 1.33D-09 XBig12= 1.64D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.178 -19.504 204.934 0.028 -0.010 61.591 591.179 -40.545 501.306 0.096 -0.056 91.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.400S 2018-02-21T06:44:39.000+01:00 -100.72814 -100.72049 -18.76723 -14.03517 -9.99727 -9.99189 -9.98970 -9.98686 -9.93965 -9.93732 -9.93277 -9.93237 -9.92466 -9.92362 -9.92131 -9.91982 -9.91966 -9.20701 -9.19946 -7.03283 -7.02546 -7.01884 -7.01880 -7.01147 -7.01087 -0.95790 -0.87969 -0.83660 -0.81216 -0.78693 -0.77546 -0.73175 -0.69877 -0.68540 -0.66501 -0.61669 -0.59220 -0.55791 -0.54649 -0.52036 -0.49945 -0.48639 -0.46940 -0.44516 -0.42994 -0.41881 -0.40976 -0.40648 -0.40327 -0.39438 -0.37730 -0.37348 -0.36838 -0.34805 -0.33722 -0.32884 -0.32411 -0.31854 -0.30923 -0.29877 -0.28686 -0.27595 -0.24663 -0.24223 -0.23612 -0.21440 -0.19202 -0.12475 -0.07366 -0.05946 -0.04821 -0.01409 0.00199 0.00564 0.04646 0.09377 0.09645 0.09774 0.11651 0.11711 0.11943 0.12938 0.13983 0.15490 0.17667 0.17880 0.19409 0.19553 0.20465 0.22334 0.24150 0.24321 0.24946 0.25929 0.27068 0.27134 0.27725 0.28782 0.29468 0.30780 0.31124 0.31308 0.33027 0.33545 0.34670 0.35044 0.35982 0.36275 0.36411 0.36687 0.37441 0.38049 0.38621 0.39127 0.40342 0.41071 0.41896 0.43657 0.43850 0.44452 0.44880 0.46067 0.46331 0.49135 0.49680 0.50845 0.52092 0.53618 0.54123 0.56039 0.56224 0.57638 0.59379 0.61202 0.62956 0.64498 0.64869 0.66408 0.66416 0.69212 0.70804 0.71506 0.73641 0.75091 0.77638 0.78131 0.80574 0.82189 0.83186 0.84722 0.88871 0.90381 0.92284 0.93781 0.94563 0.97850 0.99727 1.00253 1.02713 1.03322 1.06426 1.12131 1.13078 1.13454 1.15431 1.18072 1.19546 1.21017 1.23634 1.24887 1.32464 1.34785 1.42736 1.45388 1.70109 5.84274 5.86365 5.87940 5.88298 5.91008 5.98823 8.77113 8.92228 22.21005 22.42861 22.50151 22.55299 22.57582 22.59623 22.61052 22.66725 22.69289 22.70238 22.72204 22.77908 22.80117 31.47014 41.54636 217.67150 217.83857 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 24 Cl Cl O N C C C C C C C C C C C C C H H H H H H H -0.006794 -0.011299 -0.156382 -0.692311 0.439642 0.331682 0.239795 0.217050 -0.321092 -0.308640 -0.692608 -0.401355 0.714367 -0.416529 -0.432657 -0.217978 -0.234878 0.281641 0.270661 0.279653 0.231288 0.236434 0.325432 0.324877 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 16 17 Cl Cl O N C C C C C C C C C C C C C -0.006794 -0.011299 -0.156382 -0.042002 0.439642 0.331682 0.239795 0.217050 -0.321092 -0.308640 -0.410967 -0.130693 0.714367 -0.136877 -0.432657 0.013311 0.001556 0.00000 -6.85026843e-01 4.32284135e-02 3.97323952e-03 2.90178349e+02 -1.95040689e+01 2.04933588e+02 2.79496281e-02 -9.67032238e-03 6.15908137e+01 -1.6321 -0.0033 -0.0018 0.0008 5.1349 5.3689 55.6118 75.6873 105.8775 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 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|A|A|A 55.6093 75.6857 105.8773 143.4199 144.9493 201.7456 202.4505 252.5817 264.3505 272.6279 314.1941 317.8169 341.1268 410.2750 416.3606 425.3081 476.3384 485.2587 504.2327 532.2405 534.8521 587.4464 620.8871 638.5102 673.0698 710.1821 750.7695 757.9170 781.6388 795.7273 825.8876 880.0867 896.8180 918.4182 970.4465 997.3785 1000.4344 1012.0270 1038.5818 1059.5150 1085.3823 1138.4341 1169.4567 1197.9305 1204.8361 1289.5612 1312.2911 1365.1869 1381.6161 1437.1434 1450.4557 1469.1784 1485.2452 1557.4482 1591.6308 1606.7702 1623.0480 1632.9466 1647.4096 3134.4375 3144.3724 3148.0671 3165.4843 3182.2491 3551.1736 3697.8483 9.1160 8.5941 5.9941 6.5125 8.1405 4.8642 28.7716 10.3742 6.0877 5.6948 8.0718 8.9602 4.5806 9.1523 1.8633 1.6078 1.1785 4.4069 4.7277 7.1702 5.0647 6.8930 5.2877 8.3863 6.5133 4.9639 6.9751 1.5922 3.3143 9.0197 2.5819 7.7486 1.4379 1.9574 1.4648 1.3575 4.6609 3.6298 2.4052 1.7941 2.2551 2.5463 1.2125 2.2191 2.4875 1.5450 3.9614 6.5203 3.9662 2.8144 2.7497 5.8302 5.7466 9.4968 6.9199 7.8338 2.0578 2.9392 4.3887 1.0862 1.0926 1.0914 1.0978 1.0959 1.0456 1.1037 0.0166 0.0290 0.0396 0.0789 0.1008 0.1166 0.6948 0.3899 0.2506 0.2494 0.4695 0.5332 0.3141 0.9077 0.1903 0.1714 0.1575 0.6114 0.7082 1.1967 0.8536 1.4015 1.2010 2.0145 1.7385 1.4751 2.3164 0.5389 1.1931 3.3649 1.0376 3.5361 0.6814 0.9728 0.8128 0.7956 2.7485 2.1904 1.5286 1.1866 1.5652 1.9443 0.9770 1.8762 2.1275 1.5138 4.0194 7.1598 4.4606 3.4248 3.4084 7.4145 7.4689 13.5724 10.3284 11.9159 3.1939 4.6177 7.0176 6.2878 6.3647 6.3724 6.4810 6.5387 7.7686 8.8919 3.6252 1.5893 2.1512 0.0603 2.3931 0.0822 0.1216 2.6103 7.1567 2.1751 3.8921 3.0631 5.6094 3.8310 39.2529 25.4987 233.6350 0.4637 3.3665 1.8011 1.1520 10.1752 0.7233 10.0936 0.5965 17.1114 17.1076 70.0507 16.6839 9.3721 0.1254 51.0983 9.5380 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