Gaussian 09 GINC-KIMIK2026 CBGUSER 000144879 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 123.51660000000001 0 1 AuxInfo=1/0/N:6,7,4,5,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:13ClO1CC3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23375.inp" -scrdir="/scratch/" chk=000144879.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144879 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 4 5 8 9 6 10 7 11 7 12 13 1.7377 1.2275 1.5001 1.5001 1.4976 1.0941 1.341 1.0799 1.3409 1.0799 1.4405 1.0779 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 8 9 8 9 9 6 10 10 7 11 11 7 12 12 6 13 13 2 3 3 102.372 109.5619 110.8412 109.5608 110.8491 113.1208 109.2679 125.4256 125.305 109.2713 125.4208 125.3066 109.5464 126.156 124.2969 109.5423 126.1629 124.294 126.1673 112.1069 121.7257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 9 9 4 4 8 8 9 9 4 4 5 5 9 9 3 3 10 10 3 3 11 11 4 4 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 6 10 6 10 6 10 7 11 7 11 7 11 1 2 1 2 1 2 7 12 7 12 6 13 6 13 5 13 5 13 0.1423 -179.4396 -116.0705 64.3476 118.3965 -61.1854 -0.1486 179.4447 116.0651 -64.3417 -118.3972 61.1961 -124.3244 55.7898 124.1101 -55.7757 -0.1119 -179.9977 -0.0889 -179.7814 179.4937 -0.1988 0.1046 179.7953 -179.4892 0.2015 -0.0101 -179.7079 179.6893 -0.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1875 LenP2D= 6935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.10D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00793 0.01134 0.01495 0.01940 0.02053 0.02141 0.02336 0.04421 0.05753 0.06134 0.07940 0.09356 0.14045 0.15114 0.15999 0.16003 0.16015 0.21181 0.22023 0.25518 0.26215 0.30168 0.31565 0.32399 0.34375 0.36007 0.36130 0.36192 0.36249 0.38200 0.51981 0.57766 0.90631 RFO step: Lambda=-3.44453256D-07. 1 2 0.00084301 0.00000052 0.00000041 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.64558 2.30785 2.89090 2.89103 2.88217 2.08852 2.59001 2.06231 2.59001 2.06231 2.79589 2.06497 2.06497 1.80181 1.95465 1.92718 1.95427 1.92697 1.89802 1.89847 2.14922 2.23540 1.89843 2.14922 2.23545 1.91264 2.19601 2.17450 1.91265 2.19598 2.17451 2.08423 1.93547 2.26348 -0.03528 3.11952 -2.14070 1.01410 2.02456 -1.10382 0.03525 -3.11966 2.14093 -1.01398 -2.02474 1.10354 -2.13810 1.00463 2.13066 -1.00979 -0.00347 3.13927 0.02328 -3.10873 -3.13236 0.01881 -0.02320 3.10872 3.13256 -0.01871 -0.00005 -3.13211 3.13210 0.00004 0.00003 0.00011 0.00011 0.00011 0.00008 -0.00003 0.00018 0.00001 0.00018 0.00001 0.00003 0.00006 0.00006 -0.00006 0.00000 0.00004 -0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00011 0.00008 0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00007 0.00006 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00004 0.00011 0.00005 0.00009 0.00003 -0.00010 -0.00004 -0.00011 -0.00005 -0.00009 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00006 -0.00007 0.00000 -0.00002 0.00006 0.00007 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00012 0.00041 0.00044 0.00012 -0.00012 0.00031 0.00004 0.00031 0.00004 0.00004 0.00016 0.00016 -0.00042 -0.00052 0.00067 -0.00063 0.00063 0.00028 0.00029 0.00004 -0.00033 0.00028 0.00004 -0.00032 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00018 -0.00039 0.00028 0.00011 -0.00012 0.00002 0.00115 0.00129 0.00068 0.00082 0.00013 -0.00003 -0.00107 -0.00123 -0.00070 -0.00086 -0.00102 -0.00169 0.00025 -0.00043 -0.00033 -0.00100 0.00008 -0.00054 -0.00007 -0.00068 -0.00010 0.00053 0.00007 0.00070 0.00002 -0.00061 0.00062 -0.00001 0.00007 0.00012 0.00042 0.00045 0.00010 -0.00012 0.00031 0.00005 0.00031 0.00005 0.00005 0.00017 0.00017 -0.00042 -0.00053 0.00066 -0.00064 0.00062 0.00031 0.00028 0.00006 -0.00035 0.00027 0.00006 -0.00033 -0.00007 -0.00010 0.00018 -0.00006 -0.00011 0.00018 -0.00038 0.00028 0.00011 -0.00003 0.00006 0.00126 0.00135 0.00077 0.00085 0.00004 -0.00007 -0.00118 -0.00128 -0.00079 -0.00090 -0.00104 -0.00169 0.00023 -0.00043 -0.00034 -0.00100 0.00001 -0.00061 -0.00007 -0.00070 -0.00004 0.00061 0.00007 0.00072 0.00002 -0.00062 0.00063 -0.00001 3.64565 2.30797 2.89132 2.89148 2.88227 2.08840 2.59032 2.06236 2.59033 2.06236 2.79594 2.06513 2.06513 1.80139 1.95412 1.92783 1.95363 1.92758 1.89833 1.89876 2.14929 2.23505 1.89869 2.14928 2.23512 1.91257 2.19591 2.17468 1.91259 2.19587 2.17469 2.08385 1.93575 2.26359 -0.03531 3.11958 -2.13944 1.01545 2.02533 -1.10297 0.03529 -3.11973 2.13975 -1.01526 -2.02552 1.10265 -2.13914 1.00294 2.13089 -1.01022 -0.00381 3.13827 0.02330 -3.10934 -3.13244 0.01811 -0.02324 3.10933 3.13263 -0.01799 -0.00004 -3.13273 3.13273 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000053 0.002716 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.505755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 4 5 8 9 6 10 7 11 7 12 13 1.9292 1.2213 1.5298 1.5299 1.5252 1.1052 1.3706 1.0913 1.3706 1.0913 1.4795 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 5 8 9 8 9 9 6 10 10 7 11 11 7 12 12 6 13 13 2 3 3 103.2361 111.993 110.419 111.9714 110.407 108.7486 108.7746 123.1414 128.0789 108.7718 123.1414 128.0817 109.586 125.822 124.5896 109.5871 125.8204 124.59 119.4178 110.8942 129.688 -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 = -0.0001|-DE/DX = 0.0001|-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 5 5 8 8 9 9 4 4 8 8 9 9 4 4 5 5 9 9 3 3 10 10 3 3 11 11 4 4 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 6 10 6 10 6 10 7 11 7 11 7 11 1 2 1 2 1 2 7 12 7 12 6 13 6 13 5 13 5 -2.0217 178.7354 -122.6533 58.1037 115.9985 -63.2445 2.0197 -178.7432 122.6661 -58.0968 -116.0088 63.2283 -122.5043 57.5612 122.0778 -57.8567 -0.1986 179.8669 1.334 -178.117 -179.4713 1.0778 -1.3291 178.1164 179.4824 -1.0721 -0.0031 -179.4569 179.4561 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:6,7,4,5,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:13ClO1CC3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.653971 0.000000 2.687196 2.383863 0.000000 3.768140 2.902825 1.500078 0.000000 3.766299 2.902728 1.500129 2.337715 0.000000 4.864212 3.492823 2.318642 1.340997 2.272769 0.000000 4.863314 3.492698 2.318692 2.272868 1.340944 1.440510 0.000000 1.737661 1.227458 1.497613 2.448974 2.448998 3.337254 3.337230 0.000000 2.650842 3.289760 1.094127 2.148304 2.148447 3.052337 3.052459 2.174122 0.000000 3.974091 3.370147 2.300956 1.079901 3.389718 2.153674 3.316648 2.931590 2.698024 0.000000 3.970659 3.369872 2.300940 3.389679 1.079884 3.316550 2.153626 2.931503 2.698173 4.416229 0.000000 5.839668 4.317503 3.367193 2.160037 3.297376 1.077904 2.233118 4.304689 4.047247 2.601077 4.300184 0.000000 5.838280 4.317250 3.367258 3.297448 2.160047 2.233083 1.077896 4.304624 4.047453 4.300239 2.601139 2.655219 0.000000 4.3257429 1.0773217 1.0763680 -9.91341 -9.91096 -9.91073 -9.20751 -7.03172 -7.02115 -7.01842 -1.01029 -0.82779 -0.81049 -0.68777 -0.66214 -0.55320 -0.50250 -0.49880 -0.47844 -0.46479 -0.40534 -0.40524 -0.36968 -0.36188 -0.34214 -0.33671 -0.29957 -0.29921 -0.28616 -0.25288 -0.21066 -0.08713 -0.07322 0.01207 0.03056 0.10814 0.12373 0.12677 0.12997 0.13658 0.13954 0.17976 0.19743 0.22324 0.24654 0.26129 0.27221 0.28276 0.31143 0.32353 0.35614 0.36089 0.36454 0.37115 0.39770 0.41408 0.42114 0.42736 0.44184 0.47131 0.49933 0.53542 0.55819 0.59123 0.60435 0.64202 0.67512 0.70823 0.70914 0.74607 0.75649 0.81895 0.83157 0.83393 0.91489 0.95174 0.96160 1.02800 1.12825 1.17547 1.18526 1.35400 1.35834 1.65862 5.85941 5.87454 5.88401 8.74465 22.29669 22.42882 22.47042 22.58153 22.68252 22.72728 41.50578 217.64496 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 O|O|O|O|O|O|O|O|O|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 -100.72602 -18.79543 -10.04787 -9.93956 -9.91343 -9.91341 -9.91096 -9.91073 -9.20751 -7.03172 -7.02115 -7.01842 -1.01029 -0.82779 -0.81049 -0.68777 -0.66214 -0.55320 -0.50250 -0.49880 -0.47844 -0.46479 -0.40534 -0.40524 -0.36968 -0.36188 -0.34214 -0.33671 -0.29957 -0.29921 -0.28616 -0.25288 -0.21066 -0.08713 -0.07322 0.01207 0.03056 0.10814 0.12373 0.12677 0.12997 0.13658 0.13954 0.17976 0.19743 0.22324 0.24654 0.26129 0.27221 0.28276 0.31143 0.32353 0.35614 0.36089 0.36454 0.37115 0.39770 0.41408 0.42114 0.42736 0.44184 0.47131 0.49933 0.53542 0.55819 0.59123 0.60435 0.64202 0.67512 0.70823 0.70914 0.74607 0.75649 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-1.26783 -0.57288 -0.22050 -0.03109 0.43834 -0.01832 -0.73369 0.06553 -0.09744 0.00155 2.29833 2.11493 1.90664 1.37658 3.07067 0.15641 -0.03234 0.02510 -0.06914 -0.09650 -0.09390 0.05558 0.05291 0.03303 0.00565 0.02584 0.01805 -0.01869 0.00000 0.00002 -0.00012 -0.00001 -0.00042 -0.00002 -0.00043 -0.00009 -0.00009 -0.00004 0.00001 -0.00001 0.00066 0.02227 -0.02658 -0.05857 0.05837 0.08599 0.13355 0.02353 0.10557 0.02640 0.02717 -0.08995 -0.13149 -0.04003 0.13547 -0.10638 0.01934 -0.00267 0.03418 0.00799 0.00073 0.02018 0.00187 0.01127 -0.00866 0.00615 -0.02566 -0.04016 -0.01331 -0.04092 -0.10693 0.06923 0.01749 0.05158 -0.04163 0.00025 -0.05457 -0.00376 0.03174 0.02102 -0.10664 -0.13045 -0.11085 -0.09639 0.01084 0.10468 -0.01204 -0.11333 -0.00872 0.00796 -0.00707 -0.10142 -0.06666 -0.02859 -0.00731 0.05666 -0.00504 0.02328 -0.04545 0.04047 -0.01500 0.01859 0.10290 -0.00638 -0.23266 0.00603 -0.01328 0.07578 -0.79028 0.60285 -0.61806 -0.37194 0.96786 -0.01628 -0.00230 -0.00409 0.00430 0.00771 0.02622 -0.01534 0.01350 -0.00851 -0.00144 0.00659 -0.00126 0.00136 0.00004 -0.00033 0.00052 0.00003 0.00170 0.00006 0.00185 0.00014 0.00131 0.00051 -0.00029 0.00037 0.00779 -0.01398 -0.00137 -0.00076 -0.01693 0.00604 0.02638 0.01626 0.06287 0.01344 0.00667 -0.04621 -0.11656 -0.02805 0.11654 -0.07709 0.02087 -0.00702 0.05026 0.00144 -0.00100 0.03256 0.01021 0.09176 0.01789 0.40126 -0.21396 -0.01566 -0.28327 0.03950 -0.84924 0.47802 -0.21650 0.62448 -0.59872 0.07827 -0.80291 0.15673 -0.43739 0.29731 0.16453 -0.54812 -2.04230 -2.07795 0.63114 1.80919 -0.79578 -1.04191 -0.50107 0.86797 0.35906 -0.35817 -0.84758 -2.30528 -0.00768 1.91591 0.61490 -0.10637 1.26460 0.57995 -0.18907 -0.03316 0.44232 -0.01261 0.73371 0.06366 -0.09773 0.00161 2.29941 -2.11288 1.90672 1.38893 -3.06593 0.15745 0.03236 0.02488 -0.06906 -0.09686 -0.09384 0.05560 -0.05300 0.03299 0.00569 -0.02588 0.01809 -0.01876 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74385 1.22400 0.97461 1.01032 1.09495 0.89860 1.79105 1.79935 1.79806 0.22756 0.22759 0.22707 0.78112 0.87947 0.87021 0.65989 0.92521 0.83013 1.13256 0.85907 0.98734 0.83267 1.29827 0.98949 1.08033 0.39771 0.33543 0.17252 1.17422 0.81405 0.73940 0.57687 0.88603 0.88509 0.92355 0.03403 0.04759 0.23921 1.17439 0.81414 0.75559 0.49753 0.88421 0.92287 0.80138 0.04143 0.15823 0.18848 1.17439 0.81414 0.75559 0.49751 0.88428 0.92296 0.80122 0.04143 0.15850 0.18805 1.17442 0.81414 0.76605 0.47575 0.92990 0.91348 0.78087 0.10996 0.04492 0.21122 1.17442 0.81414 0.76605 0.47573 0.92986 0.91343 0.78099 0.10980 0.04460 0.21168 1.17465 0.81386 0.80314 0.45175 0.87152 0.71418 0.88895 0.07961 0.19826 0.06324 0.50571 0.19185 0.51700 0.21774 0.51700 0.21771 0.52013 0.22369 0.52013 0.22367 1.9007 -0.0070 1.9543 2.7262 -52.7207 -48.2146 -57.2181 0.0133 -4.0732 0.0366 -0.0029 4.5032 -4.5003 0.0133 -4.0732 0.0366 71.3348 0.0875 -8.9806 19.8976 0.0423 -10.0025 17.9400 -0.0025 -5.6460 0.0109 -1045.8847 -195.1783 -201.7663 -0.1252 18.4094 -0.1930 0.1356 34.1283 -0.0166 -205.4130 -221.0111 -73.2588 0.0676 11.4822 -0.0584 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:6,7,4,5,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:13ClO1CC3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.743637 0.000000 2.854216 2.489306 0.000000 3.971177 3.122171 1.529797 0.000000 3.966936 3.123646 1.529867 2.398437 0.000000 5.119460 3.853492 2.359741 1.370574 2.329604 0.000000 5.117420 3.854196 2.359761 2.329587 1.370577 1.479521 0.000000 1.929159 1.221260 1.525181 2.532588 2.532324 3.482284 3.482144 0.000000 2.677315 3.320071 1.105199 2.177493 2.177402 3.080271 3.080237 2.152026 0.000000 4.105779 3.495878 2.314465 1.091330 3.450796 2.216860 3.394909 2.957430 2.714016 0.000000 4.098112 3.498395 2.314529 3.450788 1.091329 3.394934 2.216888 2.957029 2.713810 4.468312 0.000000 6.115335 4.725850 3.422070 2.196729 3.368957 1.092733 2.284437 4.474353 4.083183 2.683377 4.399475 0.000000 6.112196 4.726923 3.422093 3.368945 2.196717 2.284443 1.092734 4.474160 4.083126 4.399453 2.683397 2.720204 0.000000 4.0267345 0.9713590 0.9664401 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1862 LenP2D= 6825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.60D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -766.153582727519 -763.890864940532 2.262717786987 -766.184480985700 -2.293616045167 -766.374701365024 -0.190220379324 -766.376666586185 -0.001965221162 -766.377536671124 -0.000870084938 -766.377955990663 -0.000419319539 -766.377984201300 -0.000028210637 -766.377985480831 -0.000001279530 -766.378121503905 -0.000136023074 -766.378121677131 -0.000000173226 -766.378121537024 0.000000140107 -766.378121717011 -0.000000179987 -766.378121720596 -0.000000003585 -766.378121720883 -0.000000000288 -766.378121720932 -0.000000000048 -766.378121720943 -0.000000000012 -766.378121721 17 7.643240069660e+02 -2.613536219988e+03 6.799532404251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.47777385e-01 -2.73648308e-03 7.68885746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 6 6 6 6 6 6 1 1 1 1 1 -0.052236405 -0.000095302 0.020714252 -0.015583494 0.000138212 -0.013952144 0.004929782 0.000040426 0.011417197 -0.010382512 0.022195344 0.008567492 -0.010514424 -0.022269931 0.008415889 0.022952719 0.009553821 -0.008727152 0.022975970 -0.009453908 -0.008791044 0.040356122 -0.000071884 -0.020435522 -0.004691478 -0.000023936 0.005721056 -0.006483622 0.006766352 0.001438904 -0.006495572 -0.006782918 0.001390556 0.007590195 0.006711907 -0.002859256 0.007582718 -0.006708184 -0.002900230 0.052236405 0.015184878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.395505519151 -766.395539056008 -0.000033536857 -766.395538953387 0.000000102620 -766.395539221065 -0.000000267678 -766.395539286495 -0.000000065430 -766.395539290863 -0.000000004368 -766.395539291903 -0.000000001040 -766.395539291939 -0.000000000037 -766.395539291936 0.000000000003 -766.395539291943 -0.000000000008 -766.395539292 10 7.636076946541e+02 -2.582081601311e+03 6.646888491167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 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 O O O O O O O O O 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 -100.699084 -18.819057 -10.062036 -9.959335 -9.930755 -9.930725 -9.929659 -9.929511 -9.177791 -7.001998 -6.991767 -6.989712 -1.025117 -0.815323 -0.758945 -0.688551 -0.665350 -0.556412 -0.509556 -0.498818 -0.477754 -0.451953 -0.409091 -0.405012 -0.379083 -0.366760 -0.349293 -0.342670 -0.302691 -0.278881 -0.272412 -0.261825 -0.219951 -0.099373 -0.090503 -0.037343 0.009497 0.098594 0.109458 0.110536 0.119981 0.128623 0.129467 0.163629 0.181683 0.211257 0.232019 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0.00030 0.00034 0.00745 -0.00782 -0.00606 -0.00481 0.01563 -0.00755 -0.03185 0.02159 0.06012 0.02244 0.02464 0.04394 0.12112 -0.00995 0.12643 0.07362 0.01377 0.00002 0.04387 -0.00307 0.00465 -0.03836 0.01662 0.07882 -0.01012 -0.44001 -0.08816 -0.13312 -0.43520 0.00008 -0.78789 -0.55055 -0.47795 0.13848 -0.76526 -0.15517 0.94813 0.13436 -0.46311 -0.38757 0.52527 2.16459 0.17378 -1.07070 -0.89993 -0.08060 -1.98445 0.34900 0.44884 -0.64946 -0.07003 0.47492 -0.41119 2.57640 -1.94050 -0.29403 1.07681 0.34454 -0.08357 0.52684 -0.30542 -0.01401 -0.09123 0.35356 -0.05316 0.67613 -0.11137 -0.04791 2.36445 -2.16294 1.64793 1.23157 2.97529 0.15246 -0.03518 -0.01086 -0.07056 -0.05902 -0.08662 0.05103 0.04445 0.02233 -0.00156 0.04192 0.01016 -0.01081 0.00000 0.00002 -0.00012 -0.00002 -0.00045 -0.00007 -0.00038 -0.00013 -0.00008 -0.00004 0.00001 0.00000 0.00026 0.03250 -0.01575 -0.05707 0.05794 -0.08779 0.13543 0.03637 0.09730 0.03559 0.04990 -0.07937 -0.13302 -0.01476 0.13967 -0.09994 0.01506 0.00619 0.02563 0.00103 0.00165 0.02126 0.00496 0.01525 -0.00961 -0.01485 0.04315 -0.02233 -0.02386 0.04735 -0.11253 0.07175 -0.03058 0.04122 -0.04632 0.00305 -0.06208 -0.00193 0.03666 0.04801 0.11774 -0.14702 -0.04347 0.04660 0.02090 0.02602 -0.16726 -0.00290 -0.00096 0.04415 0.07299 0.07111 -0.03753 -0.06765 -0.06967 -0.00061 0.03044 0.02024 0.01544 -0.03469 0.00468 -0.01153 -0.00188 0.08570 -0.06263 0.25229 -0.01207 0.06708 -0.84461 -0.62208 -0.54368 -0.34498 0.93454 -0.04096 -0.00205 -0.00186 0.00578 0.00644 0.02535 -0.01455 0.01186 -0.00657 -0.00097 0.00850 -0.00174 0.00110 0.00003 -0.00023 0.00050 0.00003 0.00184 0.00023 0.00142 0.00055 0.00079 0.00050 -0.00031 0.00034 0.00750 -0.00781 -0.00605 -0.00480 -0.01562 -0.00758 0.03186 0.02168 0.06006 0.02235 0.02414 -0.04449 -0.12108 -0.00974 0.12619 -0.07397 0.01375 -0.00001 0.04380 -0.00313 -0.00467 0.03921 0.01604 0.07863 0.01018 -0.44002 0.08943 -0.13224 -0.43524 -0.03020 -0.78715 0.55137 -0.47698 0.13833 -0.76588 0.15538 -0.94940 0.13018 0.45954 -0.39059 0.07048 -2.22609 0.16506 1.07266 0.89625 -0.08145 -1.98654 0.35205 -0.44378 -0.65104 -0.06719 0.46907 0.40597 -2.57694 -1.94104 -0.29854 -1.07741 -0.34809 -0.08435 -0.52878 -0.28645 -0.00521 0.07396 0.36515 -0.06474 -0.67395 -0.11185 -0.04573 2.36966 2.14509 1.66330 1.25811 -2.96473 0.15436 0.03537 -0.01118 -0.07055 -0.06006 -0.08648 0.05102 -0.04456 0.02230 -0.00148 -0.04195 0.01030 -0.01103 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74386 1.22399 0.97466 1.01143 1.08763 0.92112 1.79086 1.79944 1.79652 0.22871 0.22838 0.22813 0.76544 0.87149 0.83941 0.75819 0.96844 0.86040 1.13260 0.85902 0.99388 0.82723 1.27386 1.00033 1.08421 0.38250 0.33957 0.16650 1.17431 0.81408 0.73743 0.60341 0.85771 0.87775 0.91901 0.00228 0.04158 0.22693 1.17446 0.81419 0.75656 0.52014 0.87760 0.91077 0.78583 0.04034 0.15145 0.20681 1.17446 0.81419 0.75657 0.52015 0.87769 0.91077 0.78570 0.04025 0.15159 0.20655 1.17449 0.81420 0.76541 0.50309 0.92670 0.89670 0.76122 0.10151 0.04713 0.22455 1.17449 0.81420 0.76541 0.50306 0.92662 0.89669 0.76131 0.10130 0.04706 0.22486 1.17489 0.81379 0.80281 0.51477 0.83321 0.67719 0.85635 0.08463 0.18567 0.06963 0.49845 0.20072 0.51058 0.22522 0.51057 0.22519 0.51251 0.23648 0.51251 0.23647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C H H H H H -0.098087 -0.059694 -0.254493 -0.238152 -0.237921 -0.215005 -0.215008 -0.012937 0.300832 0.264198 0.264239 0.251008 0.251021 0.00000 1.32173108e+00 -1.43313606e-03 5.24153274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3595 -0.0036 1.3323 3.6140 -56.3938 -48.0483 -57.7192 0.0028 -2.6668 0.0449 -2.3401 6.0055 -3.6654 0.0028 -2.6668 0.0449 95.1911 0.1770 -14.8475 23.0298 0.0904 -13.6329 20.6955 0.0214 -7.3586 -0.0042 -1200.1274 -200.7745 -218.0808 -0.5210 41.6831 -0.5375 0.3330 49.9020 0.1830 -227.2151 -251.3865 -78.2505 0.1668 17.2084 -0.1459 0 -766.3955393 3.672E-9 8.68E-5 -1.7397946,4.4649341,-2.7251395,0.0020933,-1.9826749,0.0333916 C01 [X(C6H5Cl1O1)] 1.3217311 -0.0014331 0.5241533 @ -0.000051998 0.000012193 -0.000009504 -0.000078678 0.000043453 -0.000096374 -0.000107296 0.000047778 0.000363899 -0.000097899 0.000044467 -0.000092485 -0.000107997 -0.000064095 -0.000098112 0.000152802 -0.000038774 -0.000016799 0.000150340 0.000045403 -0.000011036 0.000085077 -0.000093884 0.000054365 -0.000034072 0.000003714 -0.000038411 0.000018824 0.000015677 0.000010665 0.000015719 -0.000014859 0.000011065 0.000028131 0.000046391 -0.000038947 0.000027047 -0.000047463 -0.000038328 123.51660000000001 AuxInfo=1/0/N:6,7,4,5,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:13ClO1CC3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000144879 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H5ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.51660000000001 0 1 AuxInfo=1/0/N:6,7,4,5,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:13ClO1CC3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9639.inp" -scrdir="/scratch/" chk=000144879-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144879 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (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| 0.000387 0.000098 0.018872 0.007134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.209745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 387.3895234007 98 224 98 33 33 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:6,7,4,5,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:13ClO1CC3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.743637 0.000000 2.854215 2.489305 0.000000 3.971178 3.122171 1.529797 0.000000 3.966936 3.123646 1.529867 2.398437 0.000000 5.119461 3.853492 2.359742 1.370574 2.329604 0.000000 5.117421 3.854196 2.359761 2.329586 1.370577 1.479521 0.000000 1.929159 1.221259 1.525180 2.532588 2.532323 3.482284 3.482144 0.000000 2.677315 3.320071 1.105199 2.177493 2.177403 3.080271 3.080237 2.152026 0.000000 4.105778 3.495878 2.314465 1.091330 3.450796 2.216861 3.394909 2.957430 2.714015 0.000000 4.098113 3.498396 2.314529 3.450788 1.091329 3.394934 2.216888 2.957029 2.713810 4.468312 0.000000 6.115335 4.725850 3.422070 2.196729 3.368957 1.092733 2.284437 4.474352 4.083183 2.683377 4.399475 0.000000 6.112196 4.726923 3.422093 3.368945 2.196717 2.284442 1.092734 4.474159 4.083126 4.399453 2.683397 2.720204 0.000000 C6H5ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:6,7,4,5,3,8,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,8.1/rA:13ClO1CC3C3C3C3C3HHHHH/rB:;;s3;s3;s4;s5s6;s1s2s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 4.0267356 0.9713589 0.9664400 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= 1953 NPrTT= 9773 LenC2= 1862 LenP2D= 6825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.60D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -766.213793615520 -765.890358092590 0.323435522931 -766.224335819025 -0.333977726435 -766.389674199283 -0.165338380258 -766.392114946522 -0.002440747239 -766.394288324214 -0.002173377692 -766.395344778313 -0.001056454099 -766.395424026290 -0.000079247977 -766.395439947651 -0.000015921361 -766.395444453458 -0.000004505807 -766.395554408987 -0.000109955529 -766.395554540112 -0.000000131125 -766.395554408789 0.000000131323 -766.395554571607 -0.000000162818 -766.395554575675 -0.000000004067 -766.395554575838 -0.000000000163 -766.395554575904 -0.000000000066 -766.395554575903 0.000000000000 -766.395554576 18 7.636074865107e+02 -2.582081082807e+03 6.646885183196e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12737002. IVT= 48920 IEndB= 48920 NGot= 2818572288 MDV= 2806754843 LenX= 2806754843 LenY= 2806744798 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12721815. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.03D+02 7.49D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 7.08D+01 2.33D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 3.87D-01 1.14D-01. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 5.27D-04 4.23D-03. 29 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 1.22D-07 6.22D-05. 6 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 1.52D-11 5.16D-07. 2 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 1.40D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 193 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.565 -0.241 60.936 11.572 0.164 50.263 199.097 -0.869 112.288 42.066 -0.079 109.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT169.100S 2017-07-21T23:24:27.000+02:00 -100.69910 -18.81905 -10.06204 -9.95934 -9.93077 -9.93074 -9.92967 -9.92952 -9.17780 -7.00201 -6.99178 -6.98973 -1.02511 -0.81533 -0.75895 -0.68856 -0.66536 -0.55641 -0.50956 -0.49882 -0.47776 -0.45196 -0.40909 -0.40501 -0.37909 -0.36676 -0.34930 -0.34267 -0.30270 -0.27888 -0.27242 -0.26183 -0.21995 -0.09937 -0.09051 -0.03734 0.00949 0.09859 0.10945 0.11052 0.11997 0.12863 0.12946 0.16363 0.18170 0.21123 0.23202 0.25294 0.27041 0.27310 0.31267 0.31545 0.34576 0.34601 0.35072 0.35811 0.37203 0.39645 0.40142 0.41621 0.42733 0.46031 0.50189 0.52039 0.54251 0.57426 0.60875 0.61736 0.64889 0.68198 0.71643 0.74368 0.75185 0.81453 0.81651 0.83222 0.89082 0.89638 0.95669 1.01631 1.11079 1.15092 1.16909 1.32939 1.33849 1.62949 5.88108 5.89859 5.91316 8.68944 22.28258 22.41378 22.45120 22.56721 22.64629 22.68392 41.47505 217.56971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C H H H H H -0.098069 -0.059675 -0.254623 -0.238035 -0.237835 -0.215063 -0.215040 -0.012996 0.300861 0.264189 0.264234 0.251023 0.251030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O C C C C C C -0.098069 -0.059675 0.046238 0.026154 0.026399 0.035960 0.035990 -0.012996 0.00000 1.25699307e+00 1.30219911e-02 -6.64560973e-01 1.04565404e+02 -2.41276399e-01 6.09364657e+01 1.15724575e+01 1.64452139e-01 5.02626476e+01 -46.8155 -6.5040 -4.6507 -0.0029 -0.0023 -0.0018 12.3128 107.5952 191.0283 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 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 -46.7565 107.5944 191.0223 250.7252 374.7278 410.3306 515.7981 632.4909 680.2411 727.9309 729.3659 798.0003 829.2468 892.2406 938.4288 948.1288 991.2257 1006.2802 1026.8249 1093.0311 1105.7504 1173.6566 1225.9838 1270.7288 1355.2876 1515.3187 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