Gaussian 09 GINC-KIMIK2110 CBGUSER 000121803 EM64L-G09RevD.01 27-Aug-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 207.54689999999994 0 1 AuxInfo=1/0/N:10,13,14,7,11,12,8,9,6,1,4,5,2,3/E:(2,3)(5,6)(7,8)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:29ClOOO1O1CCC3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s7;s2;s3;s11;s12;s7;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25127.inp" -scrdir="/scratch/" chk=000121803.chk nprocshared=8 mem=21GB #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 000121803 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 8 11 9 12 8 9 7 8 9 10 15 16 17 18 19 13 20 21 14 22 23 24 25 26 27 28 29 1.8122 1.3664 1.4312 1.3657 1.4312 1.2257 1.2259 1.5411 1.5293 1.5297 1.5258 1.097 1.0988 1.0942 1.094 1.095 1.5139 1.0957 1.0956 1.5138 1.0957 1.0957 1.0936 1.095 1.095 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 8 9 1 1 1 7 7 8 6 6 6 10 10 15 2 2 4 3 3 5 7 7 7 17 17 18 2 2 2 13 13 20 3 3 3 14 14 22 11 11 11 24 24 25 12 12 12 27 27 28 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 8 9 8 9 9 10 15 16 15 16 16 4 6 6 5 6 6 17 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.7717 115.7402 108.0801 105.8118 103.2871 109.3335 114.5282 115.0342 114.2475 111.1864 109.4973 108.745 106.9497 105.7931 124.7792 110.4863 124.6523 124.8869 111.0165 124.0153 111.3748 111.6755 109.8464 108.5721 107.8568 107.3571 109.0059 109.4428 109.4613 109.7349 109.7443 109.437 109.0048 109.45 109.4649 109.738 109.7422 109.4264 110.969 110.5906 110.583 108.8627 108.8535 106.8684 110.9677 110.5908 110.5869 108.8555 108.8631 106.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 12 12 9 9 9 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 6 6 6 15 15 15 16 16 16 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 11 11 11 9 9 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 6 13 20 21 5 6 14 22 23 10 15 16 10 15 16 10 15 16 2 4 2 4 2 4 3 5 3 5 3 5 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 0.0143 176.8411 179.9921 -59.9865 59.9482 0.0051 -176.8209 179.9991 -59.9721 59.9563 172.7701 -63.6857 52.8583 58.0426 -178.4132 -61.8691 -72.728 50.8162 167.3602 146.482 -36.6864 -97.3384 79.4933 33.16 -150.0083 92.0684 -84.7907 -25.2075 157.9335 -153.1416 29.9993 56.2835 -65.2909 175.7128 -68.566 169.8595 50.8632 177.6126 56.0382 -62.9581 179.9989 -59.0813 59.0957 60.1581 -178.9221 -60.7451 -60.132 60.7878 178.9648 179.9747 -59.1153 59.0576 60.1238 -178.9661 -60.7932 -60.1538 60.7562 178.9291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6469 LenP2D= 21067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.22D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00335 0.00557 0.00582 0.00593 0.00701 0.00797 0.01281 0.02127 0.02141 0.03618 0.04043 0.04487 0.04634 0.04872 0.05173 0.05422 0.05469 0.05505 0.05536 0.05650 0.05681 0.05764 0.05832 0.05837 0.07976 0.08455 0.09807 0.10738 0.11361 0.12418 0.13559 0.13565 0.15843 0.15861 0.15996 0.16000 0.16000 0.16001 0.16007 0.16046 0.16300 0.18168 0.21277 0.21921 0.22212 0.22430 0.23363 0.24853 0.25043 0.25230 0.25549 0.26039 0.27169 0.29368 0.29927 0.30376 0.30835 0.31050 0.31856 0.33842 0.33914 0.34104 0.34157 0.34164 0.34167 0.34224 0.34238 0.34240 0.34243 0.34302 0.34407 0.34469 0.34734 0.35008 0.39328 0.40791 0.50796 0.51925 0.86878 0.93075 RFO step: Lambda=-1.82727919D-07. 1 2 3 0.00161206 0.00000201 0.00000000 0.00000133 0.00000022 0.00000022 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 R27 R28 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 A43 A44 A45 A46 A47 A48 A49 A50 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 3.61836 2.62003 2.83506 2.62511 2.83382 2.35439 2.35840 2.92419 2.92045 2.91535 2.92138 2.08409 2.08889 2.08434 2.08587 2.08739 2.87952 2.08861 2.08714 2.88035 2.08794 2.08779 2.08876 2.08435 2.08548 2.08864 2.08489 2.08540 2.02541 2.01742 1.85797 1.86775 1.79761 1.92909 2.03889 1.95699 1.99885 1.87477 1.86523 1.91715 1.92260 1.88088 2.16954 1.91308 2.19706 2.16131 1.93866 2.18223 1.94192 1.95764 1.90234 1.89049 1.88629 1.88296 1.86164 1.88792 1.87896 1.97195 1.96792 1.89158 1.86374 1.88450 1.88349 1.97000 1.96906 1.88938 1.91328 1.93286 1.93933 1.89279 1.89072 1.89372 1.91305 1.93691 1.93889 1.89025 1.89023 1.89322 0.05718 3.11344 3.11266 -1.04439 0.99623 0.02700 -3.06895 3.11116 -1.04891 0.98973 3.10132 -1.04751 0.96701 1.07895 -3.06989 -1.05537 -1.18635 0.94800 2.96252 2.63690 -0.59170 -1.63002 1.42457 0.67815 -2.55045 1.75776 -1.33753 -0.27132 2.91657 -2.52336 0.66453 1.03486 -1.08592 3.11328 -1.07628 3.08613 1.00213 3.13768 1.01690 -1.06709 -3.12952 -1.04168 1.06435 1.08160 -3.11375 -1.00772 -1.07072 1.01711 3.12314 3.14068 -1.05543 1.05240 1.07257 -3.12354 -1.01571 -1.07618 1.01089 3.11872 -0.00004 -0.00007 -0.00001 0.00003 -0.00001 0.00003 -0.00008 0.00005 -0.00008 -0.00007 -0.00002 -0.00006 -0.00003 -0.00006 -0.00007 -0.00005 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00004 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00005 -0.00006 -0.00004 0.00000 -0.00006 -0.00007 -0.00008 -0.00006 0.00019 0.00021 0.00024 0.00016 0.00018 0.00021 0.00016 0.00018 0.00022 0.00042 0.00046 0.00045 0.00049 0.00040 0.00044 0.00049 0.00043 0.00050 0.00044 0.00053 0.00047 0.00018 0.00019 0.00018 0.00014 0.00015 0.00014 0.00013 0.00014 0.00014 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00015 0.00010 0.00005 -0.00009 0.00009 -0.00003 0.00001 0.00013 -0.00005 -0.00001 0.00003 -0.00009 -0.00002 -0.00009 -0.00013 -0.00008 -0.00001 -0.00004 -0.00006 -0.00008 -0.00004 -0.00005 -0.00008 -0.00008 -0.00008 -0.00007 -0.00009 -0.00008 -0.00004 -0.00003 -0.00014 -0.00011 -0.00010 0.00024 0.00028 -0.00023 0.00026 -0.00006 -0.00007 -0.00008 0.00001 -0.00009 -0.00011 -0.00012 0.00023 -0.00004 0.00019 -0.00013 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00016 0.00005 0.00000 0.00013 -0.00003 -0.00001 -0.00026 0.00004 -0.00002 0.00022 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00004 0.00009 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 0.00010 0.00048 0.00055 -0.00318 -0.00327 -0.00336 0.00036 -0.00006 -0.00283 -0.00300 -0.00311 -0.00038 -0.00035 -0.00052 -0.00030 -0.00027 -0.00044 -0.00045 -0.00042 -0.00059 0.00170 0.00175 0.00160 0.00165 0.00200 0.00204 0.00004 -0.00038 0.00014 -0.00029 -0.00024 -0.00067 0.00108 0.00112 0.00111 0.00103 0.00108 0.00106 0.00118 0.00122 0.00121 -0.00030 -0.00031 -0.00024 -0.00010 -0.00012 -0.00005 -0.00016 -0.00017 -0.00010 -0.00050 -0.00053 -0.00043 -0.00016 -0.00020 -0.00010 -0.00033 -0.00036 -0.00026 -0.00015 0.00010 0.00007 -0.00010 0.00011 -0.00005 -0.00001 0.00008 -0.00005 -0.00003 0.00000 -0.00009 -0.00003 -0.00010 -0.00014 -0.00009 -0.00003 -0.00006 -0.00007 -0.00009 -0.00005 -0.00006 -0.00008 -0.00009 -0.00009 -0.00007 -0.00010 -0.00009 -0.00004 -0.00003 -0.00012 -0.00008 -0.00011 0.00023 0.00023 -0.00020 0.00021 -0.00001 -0.00007 -0.00007 0.00000 -0.00008 -0.00012 -0.00012 0.00025 -0.00001 0.00018 -0.00014 -0.00004 -0.00002 0.00005 -0.00001 0.00003 0.00000 0.00004 -0.00017 0.00006 -0.00002 0.00011 -0.00001 0.00002 -0.00026 0.00003 -0.00004 0.00020 0.00003 0.00006 -0.00006 -0.00004 0.00000 -0.00004 0.00008 0.00004 -0.00003 -0.00004 -0.00002 -0.00005 0.00009 0.00047 0.00057 -0.00323 -0.00333 -0.00341 0.00036 -0.00011 -0.00290 -0.00308 -0.00317 -0.00019 -0.00014 -0.00028 -0.00014 -0.00009 -0.00023 -0.00029 -0.00024 -0.00037 0.00213 0.00221 0.00205 0.00214 0.00240 0.00249 0.00053 0.00005 0.00064 0.00016 0.00029 -0.00020 0.00126 0.00131 0.00129 0.00117 0.00122 0.00121 0.00131 0.00137 0.00135 -0.00029 -0.00029 -0.00026 -0.00010 -0.00010 -0.00006 -0.00014 -0.00014 -0.00011 -0.00050 -0.00052 -0.00045 -0.00017 -0.00019 -0.00012 -0.00033 -0.00035 -0.00028 3.61820 2.62013 2.83512 2.62501 2.83393 2.35434 2.35839 2.92428 2.92041 2.91532 2.92138 2.08400 2.08886 2.08425 2.08573 2.08730 2.87949 2.08855 2.08706 2.88026 2.08789 2.08773 2.08867 2.08426 2.08539 2.08857 2.08479 2.08530 2.02537 2.01739 1.85785 1.86767 1.79750 1.92932 2.03912 1.95679 1.99906 1.87476 1.86516 1.91708 1.92260 1.88080 2.16942 1.91297 2.19731 2.16130 1.93884 2.18209 1.94188 1.95762 1.90239 1.89048 1.88632 1.88296 1.86167 1.88775 1.87901 1.97193 1.96802 1.89157 1.86376 1.88424 1.88352 1.96996 1.96926 1.88941 1.91333 1.93281 1.93929 1.89279 1.89068 1.89380 1.91310 1.93688 1.93885 1.89023 1.89018 1.89332 0.05765 3.11401 3.10942 -1.04773 0.99282 0.02736 -3.06906 3.10826 -1.05199 0.98656 3.10113 -1.04766 0.96674 1.07880 -3.06999 -1.05559 -1.18664 0.94775 2.96215 2.63902 -0.58949 -1.62797 1.42670 0.68055 -2.54796 1.75829 -1.33748 -0.27068 2.91673 -2.52307 0.66434 1.03612 -1.08461 3.11457 -1.07511 3.08735 1.00334 3.13899 1.01826 -1.06574 -3.12981 -1.04198 1.06409 1.08150 -3.11385 -1.00778 -1.07087 1.01697 3.12304 3.14018 -1.05595 1.05195 1.07240 -3.12373 -1.01583 -1.07651 1.01054 3.11844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000026 0.007084 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.526846e-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 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 8 11 9 12 8 9 7 8 9 10 15 16 17 18 19 13 20 21 14 22 23 24 25 26 27 28 29 1.9148 1.3865 1.5002 1.3891 1.4996 1.2459 1.248 1.5474 1.5454 1.5427 1.5459 1.1029 1.1054 1.103 1.1038 1.1046 1.5238 1.1052 1.1045 1.5242 1.1049 1.1048 1.1053 1.103 1.1036 1.1053 1.1033 1.1035 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 9 1 1 1 7 7 8 6 6 6 10 10 15 2 2 4 3 3 5 7 7 7 17 17 18 2 2 2 13 13 20 3 3 3 14 14 22 11 11 11 24 24 25 12 12 12 27 27 28 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 8 9 8 9 9 10 15 16 15 16 16 4 6 6 5 6 6 17 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.0476 115.5894 106.454 107.0144 102.9957 110.5288 116.8199 112.1272 114.5254 107.4165 106.87 109.8445 110.1569 107.7666 124.3056 109.6115 125.8825 123.8338 111.0772 125.0325 111.2638 112.1647 108.9961 108.3169 108.0765 107.8856 106.6638 108.17 107.6562 112.9845 112.7534 108.3797 106.7845 107.9741 107.9158 112.8727 112.8187 108.2537 109.6226 110.7449 111.1156 108.4491 108.3302 108.5024 109.6099 110.9766 111.0901 108.3034 108.3019 108.4738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 12 12 9 9 9 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 6 6 6 15 15 15 16 16 16 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 8 11 11 11 9 9 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 6 13 20 21 5 6 14 22 23 10 15 16 10 15 16 10 15 16 2 4 2 4 2 4 3 5 3 5 3 5 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 3.2761 178.3869 178.342 -59.8394 57.0799 1.5471 -175.8378 178.2564 -60.0981 56.7072 177.6928 -60.0182 55.4057 61.819 -175.8919 -60.468 -67.9729 54.3161 169.74 151.083 -33.9019 -93.3934 81.6217 38.855 -146.1299 100.7122 -76.6349 -15.5456 167.1073 -144.5781 38.0748 59.2933 -62.2184 178.3778 -61.6664 176.8219 57.4181 179.7757 58.2641 -61.1398 -179.3081 -59.684 60.9826 61.9712 -178.4047 -57.7381 -61.3478 58.2762 178.9428 179.9479 -60.4716 60.2981 61.454 -178.9656 -58.1959 -61.6605 57.9199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 207.54689999999994 AuxInfo=1/0/N:10,13,14,7,11,12,8,9,6,1,4,5,2,3/E:(2,3)(5,6)(7,8)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:29ClOOO1O1CCC3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s7;s2;s3;s11;s12;s7;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828356 0.000000 3.291188 3.904366 0.000000 2.938659 2.297859 4.796385 0.000000 3.277918 2.789915 2.298470 4.022689 0.000000 1.812170 2.380860 2.388195 2.443949 2.437369 0.000000 2.718897 3.250768 2.725473 3.175663 3.713637 1.541104 0.000000 2.670772 1.366395 3.715890 1.225731 2.950984 1.529309 2.504858 0.000000 2.626426 2.763540 1.365683 3.689946 1.225877 1.529690 2.583073 2.580424 0.000000 4.136595 3.185313 3.309427 3.769271 4.233236 2.575705 1.525761 3.007147 3.252341 0.000000 4.968476 1.431163 5.325902 2.702581 4.009420 3.710844 4.468336 2.369756 4.169139 4.211466 0.000000 4.459321 4.862524 1.431187 6.040870 2.703304 3.715840 4.139981 4.913060 2.368770 4.530581 6.217897 0.000000 6.181200 2.398182 5.863312 4.192452 4.473256 4.762437 5.460619 3.664304 4.830071 4.912104 1.513890 6.493637 0.000000 5.419450 6.123143 2.398130 7.191272 4.193102 4.770713 4.778745 6.098238 3.663341 5.079214 7.495227 1.513823 7.752741 0.000000 2.949831 4.180571 2.414919 4.161874 4.016288 2.190980 1.097005 3.471619 2.793293 2.146420 5.477205 3.749359 6.382512 4.097171 0.000000 2.826277 3.745337 3.747859 2.985543 4.570394 2.170855 1.098763 2.752061 3.505509 2.124313 4.760498 5.174155 5.927373 5.763631 1.751230 0.000000 4.522108 3.156342 2.864697 4.333312 3.814787 2.822027 2.177668 3.343844 2.952159 1.094222 4.252893 3.855806 4.658776 4.417345 2.555185 3.053285 0.000000 4.479363 2.767740 4.122155 3.319475 4.540580 2.895058 2.181257 2.733989 3.748258 1.094022 3.486767 5.332126 4.232086 6.036137 3.066140 2.451049 1.776725 0.000000 4.876208 4.254120 3.980703 4.641022 5.234456 3.510685 2.159053 4.018906 4.185157 1.095040 5.187447 5.138323 5.840672 5.400090 2.419113 2.469834 1.769541 1.763742 0.000000 5.291042 2.071881 5.836595 2.677055 4.845185 4.035970 4.474267 2.649849 4.779910 4.075838 1.095686 6.863274 2.147698 8.032206 5.546307 4.566593 4.326214 3.153052 4.916125 0.000000 4.982879 2.072080 5.821287 2.676929 4.211441 4.070937 5.053340 2.649834 4.541380 5.060704 1.095644 6.685404 2.147784 8.049410 6.049201 5.255677 5.159373 4.386171 6.061464 1.788835 0.000000 5.101509 4.664089 2.071990 6.215340 2.677667 4.073692 4.555251 5.018731 2.648900 4.639007 5.907717 1.095683 5.936770 2.147676 4.355802 5.637962 3.781970 5.317036 5.305153 6.612937 6.435080 0.000000 4.401756 5.245358 2.072201 6.261114 2.677705 4.038966 4.732196 5.206738 2.649027 5.347815 6.572058 1.095716 6.902861 2.147754 4.361747 5.689251 4.768658 6.091110 6.024046 7.307719 6.875262 1.788775 0.000000 7.070812 3.355653 6.950122 4.820714 5.498817 5.735381 6.405878 4.508552 5.891140 5.821550 2.161637 7.580171 1.093570 8.841680 7.371166 6.770734 5.638840 5.032029 6.694654 2.496978 2.496930 7.003031 7.966445 0.000000 6.206157 2.655158 5.669397 4.619854 4.017738 4.869327 5.767878 3.949797 4.623661 5.357157 2.157973 6.095619 1.094991 7.425948 6.592080 6.362121 4.948665 4.857232 6.345797 3.062104 2.496249 5.461099 6.395915 1.780217 0.000000 6.452185 2.655169 5.685273 4.619797 4.667907 4.840804 5.276876 3.949844 4.854679 4.455728 2.157899 6.287494 1.095018 7.408133 6.142040 5.815682 4.089220 3.801643 5.282869 2.495757 3.062114 5.666754 6.851653 1.780138 1.758957 0.000000 6.349654 6.932420 3.355533 8.133608 4.821305 5.742407 5.846288 7.013607 4.507454 6.084813 8.262610 2.161502 8.385386 1.093492 5.189545 6.845180 5.340837 7.010008 6.408029 8.869858 8.794231 2.496682 2.496953 9.459804 7.953776 8.036487 0.000000 5.180569 6.553690 2.655367 7.290809 4.620571 4.850716 4.765471 6.301562 3.949179 5.314067 7.969656 2.157926 8.402273 1.095002 3.917232 5.628386 4.849778 6.327222 5.550073 8.451451 8.467689 3.062097 2.495999 9.495741 8.129371 8.113206 1.780083 0.000000 5.776903 6.105964 2.654870 7.251759 4.620387 4.878754 4.592246 6.149331 3.948797 4.612344 7.440306 2.157900 7.641812 1.095032 3.910142 5.576837 3.901361 5.598632 4.773806 7.868330 8.120075 2.496116 3.062152 8.716871 7.428666 7.157869 1.780193 1.758915 0.000000 0.7553163 0.4180387 0.3504588 -10.04194 -10.04105 -9.99311 -9.95983 -9.95654 -9.91251 -9.89722 -9.89265 -9.89115 -9.17931 -7.00550 -6.99092 -6.99067 -1.04531 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1.03830 1.05786 1.06108 1.06565 1.07259 1.08185 1.09102 1.09484 1.10242 1.11043 1.14350 1.17018 1.20267 1.23109 1.27194 1.27333 1.27972 1.43273 1.67225 1.70531 1.77093 1.78432 5.91257 5.91726 5.93367 8.79691 22.38099 22.46535 22.49096 22.49789 22.57876 22.62034 22.62212 22.63969 22.65955 41.50463 41.51826 41.55445 41.55951 217.69118 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 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 -100.69895 -18.81950 -18.81654 -18.77152 -18.76938 -10.04194 -10.04105 -9.99311 -9.95983 -9.95654 -9.91251 -9.89722 -9.89265 -9.89115 -9.17931 -7.00550 -6.99092 -6.99067 -1.04531 -1.03887 -0.96118 -0.95857 -0.82039 -0.72933 -0.72074 -0.70838 -0.65342 -0.61445 -0.58721 -0.55809 -0.53412 -0.51473 -0.49609 -0.46074 -0.45688 -0.43013 -0.42840 -0.41623 -0.40736 -0.39740 -0.38045 -0.37404 -0.36529 -0.36487 -0.36147 -0.35756 -0.33988 -0.32951 -0.32457 -0.32000 -0.31180 -0.30826 -0.30227 -0.27212 -0.26820 -0.26575 -0.25930 -0.24088 -0.23392 -0.07525 -0.05427 0.01793 0.05872 0.07729 0.08334 0.08657 0.10357 0.10763 0.10862 0.12119 0.13613 0.14299 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3.298241 2.912336 2.327626 4.016709 0.000000 1.914752 2.397705 2.418925 2.489522 2.479524 0.000000 2.781948 3.248050 2.765577 3.261242 3.801100 1.547416 0.000000 2.790414 1.386459 3.693464 1.245890 2.977118 1.545437 2.541677 0.000000 2.715671 2.749358 1.389150 3.690277 1.248012 1.542737 2.632250 2.562129 0.000000 4.239387 3.197736 3.188298 3.928812 4.361881 2.601993 1.545926 3.099827 3.278032 0.000000 5.178349 1.500248 5.265764 2.766680 4.139674 3.799051 4.557426 2.449443 4.203342 4.335175 0.000000 4.672605 4.813332 1.499592 6.116979 2.750110 3.808126 4.258778 4.946721 2.445000 4.505525 6.193263 0.000000 6.362114 2.425636 5.690765 4.252087 4.607822 4.803461 5.486807 3.714833 4.816722 4.943772 1.523776 6.343859 0.000000 5.644625 6.001125 2.427367 7.255466 4.238807 4.829140 4.843708 6.097901 3.715439 4.929739 7.400441 1.524217 7.497924 0.000000 2.898946 4.170570 2.497169 4.211996 4.051244 2.152298 1.102852 3.477633 2.817089 2.182592 5.560365 3.900924 6.407712 4.233831 0.000000 2.845363 3.705104 3.817815 3.026456 4.608125 2.146899 1.105395 2.741027 3.529336 2.188494 4.807753 5.315290 5.926766 5.884765 1.783862 0.000000 4.624889 3.267532 2.639761 4.535729 3.997621 2.873973 2.200738 3.495750 2.990732 1.102987 4.476189 3.733689 4.793125 4.109883 2.550381 3.111409 0.000000 4.622921 2.708860 3.942211 3.504843 4.613192 2.910274 2.212641 2.816023 3.714169 1.103792 3.551545 5.224278 4.178527 5.812622 3.114319 2.548866 1.788903 0.000000 4.950986 4.261310 3.931606 4.774297 5.389151 3.536048 2.172947 4.093188 4.247715 1.104597 5.297148 5.186906 5.871082 5.324891 2.489546 2.519718 1.786840 1.785328 0.000000 5.465394 2.122840 5.812425 2.709812 4.982620 4.118261 4.577678 2.713064 4.832225 4.259209 1.105244 6.889813 2.204249 7.988180 5.655103 4.617600 4.618582 3.309897 5.077472 0.000000 5.150616 2.115591 5.731955 2.704940 4.225923 4.115771 5.113757 2.684720 4.506385 5.166547 1.104465 6.612423 2.200809 7.933469 6.085575 5.282054 5.343769 4.461904 6.158060 1.791986 0.000000 5.267356 4.568874 2.119469 6.220799 2.700627 4.147741 4.710842 5.003195 2.705125 4.698827 5.807431 1.104892 5.717113 2.202995 4.571102 5.790133 3.804358 5.241899 5.464898 6.589034 6.257079 0.000000 4.537164 5.237904 2.118651 6.313568 2.672630 4.086715 4.781606 5.228968 2.679519 5.297516 6.595522 1.104809 6.839540 2.202268 4.390410 5.754804 4.648570 5.988818 6.024854 7.359029 6.845062 1.790556 0.000000 7.267683 3.398317 6.792473 4.898727 5.612986 5.796020 6.465480 4.577123 5.883138 5.900932 2.162143 7.428804 1.105323 8.587599 7.428314 6.806933 5.814827 5.042473 6.772751 2.556653 2.548871 6.768841 7.898513 0.000000 6.366191 2.670294 5.437436 4.664184 4.111120 4.878859 5.755314 3.976866 4.561967 5.329752 2.174656 5.864154 1.102992 7.096366 6.565856 6.331209 5.003125 4.745459 6.325524 3.114711 2.545533 5.134733 6.271955 1.791639 0.000000 6.636346 2.686977 5.534864 4.677248 4.895889 4.894283 5.298728 4.007787 4.896466 4.469114 2.179775 6.186203 1.103590 7.168617 6.183178 5.802107 4.232666 3.695749 5.292086 2.552079 3.116004 5.543718 6.839914 1.790783 1.790832 0.000000 6.568122 6.839184 3.399314 8.203966 4.879359 5.815482 5.929810 7.029001 4.574816 5.974480 8.184002 2.162319 8.148866 1.105258 5.332621 6.977341 5.094115 6.814940 6.372004 8.845123 8.685137 2.551704 2.552184 9.213575 7.638160 7.829635 0.000000 5.409410 6.449267 2.682823 7.383610 4.654455 4.896336 4.774808 6.314738 3.988663 5.094088 7.911553 2.178181 8.187089 1.103279 3.963398 5.716646 4.455774 6.079526 5.370925 8.427114 8.405478 3.116208 2.548598 9.289991 7.853490 7.888799 1.790175 0.000000 6.034721 5.919299 2.683179 7.304374 4.672493 4.946955 4.701901 6.129140 4.006581 4.465717 7.268353 2.179808 7.276769 1.103544 4.159986 5.750055 3.563842 5.343430 4.730739 7.763936 7.935150 2.552992 3.116899 8.351968 6.980726 6.796381 1.790374 1.790705 0.000000 0.6840661 0.4248720 0.3437386 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6463 LenP2D= 20924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.59D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1111.60255564887 -1111.46957286782 0.132982781046 -1111.84268180620 -0.373108938377 -1111.76173867933 0.080943126873 -1111.96861990455 -0.206881225227 -1112.00831245070 -0.039692546146 -1112.00863975289 -0.000327302191 -1112.00877256975 -0.000132816861 -1112.00878532727 -0.000012757521 -1112.00878772749 -0.000002400215 -1112.00891794234 -0.000130214856 -1112.00891805888 -0.000000116537 -1112.00891804822 0.000000010660 -1112.00891822890 -0.000000180679 -1112.00891825015 -0.000000021253 -1112.00891825037 -0.000000000220 -1112.00891825040 -0.000000000025 -1112.00891825039 0.000000000011 -1112.00891825 18 1.108562265681e+03 -4.827180278979e+03 1.502411768868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.75694495e-01 1.00276487e+00 -1.23186448e+00 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 17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010883642 -0.028100669 0.024845608 0.022169364 0.004421177 -0.004840022 -0.004438660 -0.017721036 -0.015630300 -0.023065151 -0.020993112 0.003971612 -0.003399256 0.024136582 0.023447665 0.002111016 0.005206468 -0.020925769 -0.001148581 -0.007932214 -0.008518112 0.021064691 0.014615338 -0.001489882 -0.013640754 -0.015122197 -0.012494280 -0.000182530 0.005555078 -0.002157810 -0.029045727 0.012809232 -0.000762244 0.023802875 0.019833268 0.005849899 0.008847194 0.004311790 -0.001047291 -0.000858403 -0.007879688 -0.006039614 0.004245633 0.001808569 0.006495846 -0.003686013 -0.004738224 0.006007900 0.001842793 0.006655252 -0.000726671 -0.006542313 0.002242098 -0.000769941 0.002258924 -0.002631282 -0.004872455 -0.004278170 -0.007105772 -0.001934089 -0.003080508 -0.005514009 0.004615773 -0.004638760 0.006126399 0.002857230 -0.002337312 0.002030532 0.007437742 -0.006423522 0.000712648 0.000129405 0.001465413 0.003511321 0.004953869 0.000821302 0.001661363 -0.006455465 0.003631331 0.004751358 0.002212316 0.003831201 -0.004825091 0.002195935 -0.000209718 0.002174820 -0.006356858 0.029045727 0.010521279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1112.02327632029 -1112.02331294140 -0.000036621112 -1112.02330949114 0.000003450266 -1112.02330687567 0.000002615467 -1112.02330605742 0.000000818251 -1112.02330720537 -0.000001147951 -1112.02330723354 -0.000000028169 -1112.02330727287 -0.000000039329 -1112.02330727448 -0.000000001612 -1112.02330727452 -0.000000000044 -1112.02330727451 0.000000000008 -1112.02330727447 0.000000000040 -1112.02330727 12 1.107653281980e+03 -4.789288639671e+03 1.484203049545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -100.695633 -18.818063 -18.816926 -18.772121 -18.770009 -10.043502 -10.043117 -10.002113 -9.966220 -9.964946 -9.918095 -9.904059 -9.901090 -9.893815 -9.174115 -7.000569 -6.986003 -6.985780 -1.024246 -1.017342 -0.944135 -0.941289 -0.797227 -0.721478 -0.714090 -0.702995 -0.652316 -0.604236 -0.584901 -0.558723 -0.533970 -0.505366 -0.482486 -0.448114 -0.446194 -0.425737 -0.421337 -0.411045 -0.401000 -0.391169 -0.376988 -0.369546 -0.363245 -0.362513 -0.358170 -0.356716 -0.335422 -0.331349 -0.325347 -0.318537 -0.316153 -0.309757 -0.303933 -0.270978 -0.264462 -0.262102 -0.257222 -0.238231 -0.235088 -0.092241 -0.059294 -0.005533 0.039803 0.052804 0.076016 0.079854 0.097194 0.099993 0.105630 0.116240 0.129100 0.135679 0.143389 0.150479 0.154577 0.155962 0.159682 0.164074 0.172786 0.176897 0.181355 0.182770 0.185195 0.191594 0.195663 0.212682 0.216419 0.240754 0.245723 0.258154 0.262923 0.265369 0.269093 0.278505 0.280954 0.286119 0.289979 0.308178 0.309056 0.332830 0.343871 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-0.22458 0.08694 -0.03206 -0.16490 0.05528 -0.05123 0.06394 0.09436 -0.10821 -0.23570 0.18470 0.02834 -0.15515 0.77030 0.28404 0.66225 -0.07220 0.53271 -0.56236 -0.75881 0.03162 -0.04142 -0.89824 -0.08029 -0.60896 0.95499 0.83818 -0.93258 -1.03714 -0.19228 -0.77436 0.07480 -0.05363 0.35108 -0.09196 -0.05266 -0.16820 0.23832 -0.06769 -0.06404 0.09110 0.00418 -0.02569 0.07678 -0.02552 -0.00048 0.00190 0.01504 -0.00998 -0.02427 0.03281 -0.08385 -0.00444 0.01359 -0.10549 0.08246 0.01635 -0.00734 -0.00330 -0.00434 -0.00044 -0.00266 -0.00191 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74385 1.22399 0.97475 1.01105 1.08860 0.93037 1.80224 1.79050 1.79401 0.22750 0.22897 0.22839 0.91549 0.75997 0.80804 0.94686 0.72956 0.78630 1.13242 0.85923 0.95223 0.90355 1.09349 1.07877 1.23930 0.30612 0.24407 0.45244 1.13242 0.85925 0.95242 0.90002 1.03631 1.17125 1.20465 0.21963 0.37839 0.40661 1.13255 0.85911 0.97995 0.85441 1.17229 1.18167 1.01775 0.29956 0.34519 0.36068 1.13255 0.85911 0.97942 0.85361 1.23886 1.09420 1.03976 0.41963 0.31666 0.27122 1.17457 0.81366 0.71662 0.86871 0.87280 0.78242 0.83907 0.13511 0.09666 0.07906 1.17430 0.81418 0.72623 0.63345 0.94914 0.89874 0.80970 0.17949 0.15044 0.01386 1.17461 0.81392 0.80297 0.20721 0.90646 0.79682 0.73814 0.00170 0.03487 0.17409 1.17461 0.81394 0.80135 0.22802 0.80598 0.82874 0.80562 0.05393 0.05614 0.11444 1.17423 0.81437 0.72342 0.69899 0.92844 0.90438 0.87804 0.22347 0.18461 0.16449 1.17445 0.81421 0.75199 0.60637 0.68678 0.90428 0.98042 0.05842 0.06212 0.18555 1.17445 0.81421 0.75163 0.60235 0.80751 0.82759 0.93725 0.05649 0.12005 0.13097 1.17421 0.81437 0.72613 0.68477 0.92980 0.85985 0.93316 0.21040 0.11748 0.22272 1.17421 0.81437 0.72604 0.68384 0.88447 0.93327 0.90449 0.15135 0.22063 0.17964 0.50890 0.24249 0.50955 0.24784 0.50932 0.25251 0.51138 0.26405 0.50975 0.27144 0.51276 0.25915 0.51206 0.24709 0.51254 0.25544 0.51207 0.25176 0.50676 0.27943 0.50773 0.25117 0.50874 0.26453 0.50675 0.27753 0.50837 0.25778 0.50861 0.26278 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 25 26 27 28 29 Cl O O O O C C C C C C C C C H H H H H H H H H H H H H H H 0.009558 -0.261631 -0.260954 -0.203168 -0.204995 -0.378688 -0.349536 0.349216 0.317230 -0.694441 -0.224598 -0.222498 -0.672896 -0.672326 0.248609 0.242608 0.238172 0.224574 0.218804 0.228089 0.240857 0.232016 0.236176 0.213803 0.241103 0.226726 0.215725 0.233850 0.228616 0.00000 5.68548226e-01 1.25336917e+00 -1.34317131e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4451 3.1857 -3.4140 4.8880 -76.0085 -92.6012 -93.5251 -4.8444 2.2462 2.5804 11.3698 -5.2229 -6.1468 -4.8444 2.2462 2.5804 6.4742 63.2256 -23.0953 6.4024 62.6708 -3.9990 -4.8036 9.5879 -13.7835 -3.8873 -2366.4437 -1327.1026 -747.6425 -12.7959 29.2959 2.8275 89.5448 -6.9719 74.2953 -631.6225 -553.5957 -341.8750 41.4175 7.7704 2.5507 0 -1112.0233073 4.929E-9 4.358E-5 8.4531388,-3.8831207,-4.5700181,-3.6017267,1.6700237,1.9184562 C01 [X(C9H15Cl1O4)] 0.5685482 1.2533692 -1.3431713 @ -0.000004674 0.000029862 -0.000027787 -0.000034100 -0.000102560 -0.000055147 0.000012734 0.000057871 -0.000038634 -0.000042558 0.000004323 0.000003981 0.000011688 -0.000033413 -0.000073317 -0.000071687 0.000144714 0.000052459 0.000064891 -0.000058692 -0.000061072 0.000129851 0.000047789 0.000030226 -0.000043163 -0.000092711 0.000125580 -0.000023695 0.000014979 -0.000018135 -0.000006468 0.000044233 0.000023213 0.000053600 -0.000010147 0.000001084 -0.000001545 0.000034152 -0.000002372 0.000001403 -0.000016726 -0.000009737 -0.000059544 0.000006934 -0.000002083 0.000011863 0.000025554 0.000019215 -0.000022537 -0.000052394 -0.000009427 0.000062599 -0.000031423 0.000008536 -0.000013855 0.000037723 0.000037288 0.000030434 0.000019954 0.000015049 0.000010472 -0.000011187 -0.000041685 0.000008654 -0.000036031 -0.000013249 -0.000024622 0.000011513 -0.000018807 0.000050586 -0.000007688 -0.000012723 -0.000036710 -0.000034059 -0.000029085 -0.000028705 -0.000019375 0.000042079 -0.000021178 -0.000029569 -0.000020968 -0.000023350 0.000055705 0.000016134 0.000009616 0.000000668 0.000059385 207.54689999999994 AuxInfo=1/0/N:10,13,14,7,11,12,8,9,6,1,4,5,2,3/E:(2,3)(5,6)(7,8)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:29ClOOO1O1CCC3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s7;s2;s3;s11;s12;s7;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000121803 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H15ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.54689999999994 0 1 AuxInfo=1/0/N:10,13,14,7,11,12,8,9,6,1,4,5,2,3/E:(2,3)(5,6)(7,8)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:29ClOOO1O1CCC3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s7;s2;s3;s11;s12;s7;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26315.inp" -scrdir="/scratch/" chk=000121803-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 000121803 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 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000053 0.121901 0.032062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.4090132880 178 408 178 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 0 0 0 0 207.54689999999994 AuxInfo=1/0/N:10,13,14,7,11,12,8,9,6,1,4,5,2,3/E:(2,3)(5,6)(7,8)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:29ClOOO1O1CCC3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s7;s2;s3;s11;s12;s7;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.981801 0.000000 3.489308 3.789305 0.000000 3.057119 2.328440 4.832529 0.000000 3.298241 2.912337 2.327625 4.016709 0.000000 1.914751 2.397706 2.418925 2.489521 2.479524 0.000000 2.781948 3.248051 2.765577 3.261241 3.801100 1.547417 0.000000 2.790413 1.386460 3.693464 1.245890 2.977119 1.545437 2.541677 0.000000 2.715671 2.749359 1.389150 3.690277 1.248011 1.542738 2.632250 2.562129 0.000000 4.239386 3.197736 3.188298 3.928812 4.361880 2.601993 1.545926 3.099827 3.278032 0.000000 5.178349 1.500247 5.265763 2.766679 4.139674 3.799051 4.557426 2.449443 4.203342 4.335175 0.000000 4.672606 4.813333 1.499592 6.116979 2.750110 3.808127 4.258779 4.946721 2.445000 4.505525 6.193263 0.000000 6.362115 2.425636 5.690765 4.252088 4.607822 4.803461 5.486808 3.714834 4.816723 4.943772 1.523777 6.343860 0.000000 5.644625 6.001125 2.427366 7.255465 4.238806 4.829140 4.843707 6.097901 3.715439 4.929738 7.400441 1.524217 7.497924 0.000000 2.898946 4.170571 2.497170 4.211996 4.051245 2.152299 1.102852 3.477633 2.817090 2.182592 5.560365 3.900925 6.407713 4.233831 0.000000 2.845362 3.705105 3.817815 3.026456 4.608125 2.146899 1.105394 2.741026 3.529336 2.188494 4.807753 5.315291 5.926766 5.884764 1.783861 0.000000 4.624888 3.267532 2.639760 4.535729 3.997621 2.873973 2.200738 3.495750 2.990732 1.102987 4.476189 3.733689 4.793125 4.109882 2.550381 3.111409 0.000000 4.622921 2.708860 3.942211 3.504843 4.613192 2.910274 2.212641 2.816023 3.714169 1.103793 3.551544 5.224278 4.178527 5.812621 3.114319 2.548866 1.788903 0.000000 4.950985 4.261311 3.931605 4.774296 5.389151 3.536048 2.172947 4.093188 4.247715 1.104598 5.297148 5.186906 5.871083 5.324890 2.489546 2.519718 1.786840 1.785329 0.000000 5.465394 2.122839 5.812424 2.709812 4.982620 4.118261 4.577678 2.713065 4.832225 4.259209 1.105243 6.889813 2.204249 7.988179 5.655103 4.617600 4.618582 3.309896 5.077472 0.000000 5.150617 2.115591 5.731955 2.704940 4.225924 4.115771 5.113757 2.684721 4.506386 5.166548 1.104465 6.612424 2.200809 7.933469 6.085576 5.282055 5.343770 4.461904 6.158060 1.791986 0.000000 5.267356 4.568874 2.119469 6.220798 2.700626 4.147741 4.710842 5.003195 2.705125 4.698827 5.807430 1.104892 5.717112 2.202996 4.571103 5.790133 3.804358 5.241899 5.464899 6.589034 6.257079 0.000000 4.537164 5.237904 2.118651 6.313568 2.672630 4.086715 4.781606 5.228968 2.679519 5.297516 6.595522 1.104809 6.839540 2.202268 4.390411 5.754804 4.648569 5.988818 6.024854 7.359028 6.845062 1.790556 0.000000 7.267683 3.398316 6.792473 4.898727 5.612986 5.796020 6.465480 4.577123 5.883139 5.900932 2.162143 7.428805 1.105323 8.587599 7.428315 6.806933 5.814827 5.042473 6.772752 2.556652 2.548871 6.768841 7.898513 0.000000 6.366191 2.670293 5.437436 4.664183 4.111119 4.878858 5.755315 3.976866 4.561967 5.329752 2.174656 5.864154 1.102992 7.096366 6.565856 6.331209 5.003125 4.745458 6.325524 3.114710 2.545533 5.134732 6.271955 1.791639 0.000000 6.636346 2.686977 5.534864 4.677248 4.895889 4.894284 5.298728 4.007788 4.896466 4.469114 2.179775 6.186203 1.103590 7.168617 6.183178 5.802107 4.232666 3.695749 5.292087 2.552078 3.116005 5.543719 6.839915 1.790783 1.790832 0.000000 6.568122 6.839184 3.399314 8.203966 4.879359 5.815482 5.929811 7.029001 4.574816 5.974480 8.184002 2.162318 8.148866 1.105259 5.332622 6.977341 5.094115 6.814940 6.372004 8.845123 8.685138 2.551704 2.552184 9.213576 7.638160 7.829635 0.000000 5.409410 6.449268 2.682823 7.383610 4.654455 4.896337 4.774808 6.314738 3.988663 5.094088 7.911553 2.178181 8.187089 1.103279 3.963398 5.716646 4.455774 6.079526 5.370926 8.427113 8.405479 3.116209 2.548598 9.289992 7.853490 7.888799 1.790176 0.000000 6.034721 5.919299 2.683179 7.304374 4.672493 4.946955 4.701901 6.129140 4.006581 4.465716 7.268353 2.179808 7.276769 1.103544 4.159987 5.750054 3.563842 5.343430 4.730739 7.763936 7.935150 2.552993 3.116899 8.351969 6.980726 6.796382 1.790374 1.790705 0.000000 C9H15ClO4 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 0 0 0 0 0 207.54689999999994 AuxInfo=1/0/N:10,13,14,7,11,12,8,9,6,1,4,5,2,3/E:(2,3)(5,6)(7,8)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:29ClOOO1O1CCC3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s3s5s6;s7;s2;s3;s11;s12;s7;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6840661 0.4248721 0.3437386 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= 7021 NPrTT= 34791 LenC2= 6463 LenP2D= 20924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.59D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1111.62672700053 -1111.39772232356 0.229004676969 -1111.83823855632 -0.440516232763 -1111.74608702633 0.092151529992 -1111.99061341343 -0.244526387104 -1112.02241507565 -0.031801662212 -1112.02297387935 -0.000558803700 -1112.02319667037 -0.000222791023 -1112.02323599609 -0.000039325725 -1112.02323980635 -0.000003810256 -1112.02331546026 -0.000075653908 -1112.02331557961 -0.000000119349 -1112.02331546142 0.000000118183 -1112.02331570751 -0.000000246084 -1112.02331572524 -0.000000017732 -1112.02331572580 -0.000000000557 -1112.02331572582 -0.000000000025 -1112.02331572582 0.000000000006 -1112.02331573 18 1.107653295091e+03 -4.789288655350e+03 1.484203031245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 2818572288 MDV= 2691549495 LenX= 2691549495 LenY= 2691517370 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.80D-15 1.11D-09 XBig12= 1.61D+02 3.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.80D-15 1.11D-09 XBig12= 8.09D+01 2.36D+00. 87 vectors produced by pass 2 Test12= 7.80D-15 1.11D-09 XBig12= 1.94D-01 3.88D-02. 87 vectors produced by pass 3 Test12= 7.80D-15 1.11D-09 XBig12= 1.42D-04 1.23D-03. 51 vectors produced by pass 4 Test12= 7.80D-15 1.11D-09 XBig12= 1.35D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 7.80D-15 1.11D-09 XBig12= 1.44D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.11D-09 XBig12= 3.63D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 406 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.557 -0.602 126.974 3.597 -3.512 104.802 191.219 -7.863 223.687 13.407 -6.992 180.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057.700S 2017-08-27T22:35:43.000+02:00 -100.69564 -18.81806 -18.81692 -18.77213 -18.77001 -10.04350 -10.04312 -10.00212 -9.96622 -9.96494 -9.91809 -9.90406 -9.90108 -9.89381 -9.17412 -7.00057 -6.98601 -6.98579 -1.02425 -1.01734 -0.94413 -0.94129 -0.79723 -0.72148 -0.71409 -0.70299 -0.65232 -0.60424 -0.58490 -0.55872 -0.53397 -0.50536 -0.48249 -0.44811 -0.44619 -0.42574 -0.42134 -0.41105 -0.40100 -0.39117 -0.37699 -0.36955 -0.36324 -0.36251 -0.35817 -0.35671 -0.33542 -0.33135 -0.32535 -0.31854 -0.31615 -0.30976 -0.30393 -0.27098 -0.26446 -0.26210 -0.25723 -0.23823 -0.23509 -0.09224 -0.05929 -0.00553 0.03980 0.05281 0.07602 0.07986 0.09720 0.09999 0.10563 0.11624 0.12910 0.13569 0.14339 0.15049 0.15458 0.15596 0.15969 0.16407 0.17279 0.17690 0.18135 0.18277 0.18520 0.19160 0.19566 0.21267 0.21641 0.24078 0.24572 0.25815 0.26293 0.26537 0.26910 0.27851 0.28096 0.28612 0.28999 0.30819 0.30907 0.33287 0.34388 0.36023 0.36160 0.37740 0.38923 0.41326 0.43894 0.44399 0.45666 0.45977 0.46850 0.49091 0.49925 0.52488 0.53098 0.54146 0.56130 0.63189 0.66343 0.69335 0.69719 0.74078 0.74902 0.76824 0.77512 0.78893 0.80821 0.82320 0.84779 0.86017 0.87362 0.88541 0.90078 0.92300 0.94129 0.95131 0.98371 1.01564 1.02222 1.04402 1.05131 1.05472 1.06161 1.07121 1.07904 1.08128 1.09679 1.10721 1.12487 1.17363 1.17837 1.22023 1.25268 1.25770 1.28133 1.42528 1.67286 1.69086 1.74908 1.76151 5.91361 5.91674 5.94180 8.74532 22.36246 22.46333 22.48093 22.48469 22.56719 22.60838 22.60957 22.62241 22.64822 41.49619 41.50600 41.54935 41.55427 217.62587 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 25 26 27 28 29 Cl O O O O C C C C C C C C C H H H H H H H H H H H H H H H 0.009640 -0.261657 -0.260964 -0.203171 -0.204982 -0.378920 -0.349359 0.349271 0.317280 -0.694458 -0.224662 -0.222527 -0.672800 -0.672371 0.248582 0.242584 0.238153 0.224580 0.218801 0.228099 0.240851 0.232040 0.236191 0.213790 0.241075 0.226709 0.215725 0.233862 0.228640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O O C C C C C C C C C 0.009640 -0.261657 -0.260964 -0.203171 -0.204982 -0.378920 0.141806 0.349271 0.317280 -0.012924 0.244288 0.245704 0.008774 0.005856 0.00000 5.28613896e-01 -1.56778131e+00 9.80004984e-01 1.30556756e+02 -6.02049471e-01 1.26973565e+02 3.59702262e+00 -3.51175565e+00 1.04802238e+02 -10.4064 -8.2113 -1.6522 -0.0013 -0.0013 0.0003 19.1839 29.8651 53.1384 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5968 29.7586 53.0972 62.6881 81.5025 94.5485 111.2172 125.8236 140.7244 175.8036 193.1549 203.4791 221.2764 232.6647 260.0311 267.2618 291.7467 308.1730 332.7544 358.6335 378.3434 401.4764 509.1279 622.6181 689.2449 702.5435 763.0076 793.0695 796.7280 798.9926 799.7695 817.1029 869.9088 947.6377 951.1664 1019.1694 1022.6195 1065.6552 1092.3868 1106.3079 1112.6564 1115.1706 1133.3415 1135.1349 1176.5162 1199.5560 1249.4546 1249.4614 1301.8060 1326.0347 1354.5367 1356.1972 1393.5566 1401.3561 1402.0028 1460.1235 1462.5134 1464.1844 1472.1188 1473.7621 1474.5157 1484.2257 1485.5794 1485.8531 1631.3806 1650.2879 2995.3135 2996.3925 2996.6467 3012.5720 3013.3819 3020.8423 3072.5453 3073.2316 3079.5224 3091.3016 3093.0839 3093.4268 3107.4349 3108.3619 3110.1127 4.1688 3.4379 5.0392 2.5257 2.3998 2.6973 4.4422 3.3681 1.8771 3.9394 1.9691 2.1825 2.7664 1.9727 1.7904 2.2064 2.4382 4.8429 5.2848 4.9551 3.8216 4.6419 4.6267 9.0133 4.5456 5.0174 5.9858 4.3826 1.4265 1.1130 1.2399 3.1348 5.8228 2.8951 2.1777 2.2792 2.3428 2.9159 2.7376 3.7079 2.2463 2.3277 1.4598 1.4683 5.6718 2.6604 1.1341 1.1391 1.3153 1.3410 1.3691 1.3768 1.1965 1.2611 1.2628 1.0761 1.0404 1.0400 1.0676 1.0634 1.0463 1.0546 1.0623 1.0646 11.8764 11.5817 1.0355 1.0359 1.0359 1.0584 1.0582 1.0618 1.1065 1.1064 1.1008 1.0989 1.0985 1.0986 1.1017 1.1029 1.1028 0.0008 0.0018 0.0084 0.0058 0.0094 0.0142 0.0324 0.0314 0.0219 0.0717 0.0433 0.0532 0.0798 0.0629 0.0713 0.0929 0.1223 0.2710 0.3448 0.3755 0.3223 0.4408 0.7066 2.0586 1.2723 1.4591 2.0532 1.6241 0.5335 0.4186 0.4673 1.2331 2.5961 1.5318 1.1608 1.3949 1.4435 1.9510 1.9247 2.6738 1.6385 1.7055 1.1047 1.1147 4.6256 2.2555 1.0431 1.0477 1.3133 1.3892 1.4800 1.4920 1.3690 1.4591 1.4624 1.3517 1.3111 1.3137 1.3632 1.3608 1.3403 1.3688 1.3812 1.3847 18.6229 18.5841 5.4739 5.4797 5.4808 5.6593 5.6615 5.7089 6.1547 6.1569 6.1505 6.1869 6.1922 6.1939 6.2681 6.2783 6.2851 0.2481 0.9238 0.2892 0.6903 3.4937 0.2575 0.7000 0.6399 0.8720 0.5173 1.1360 1.1840 3.5170 1.3712 3.2956 5.0833 2.2279 7.7635 13.4537 4.0797 2.5148 2.8351 8.0103 23.6377 7.2848 3.4198 4.9931 11.6488 14.2179 5.5554 9.5963 3.8114 29.5483 39.2590 14.5173 77.2009 66.6585 9.1212 279.1121 133.3831 1.9837 22.0752 6.9641 7.9644 130.9737 134.5578 0.0784 0.2659 18.5925 3.2058 2.1815 0.9015 10.9271 25.2717 26.4011 19.2964 11.4741 13.5668 4.6069 5.2382 9.8820 6.8624 12.4159 17.5735 175.2672 151.2442 22.5366 18.6930 19.8179 17.3062 15.1130 8.3763 4.4200 4.8931 5.6739 30.8426 30.3027 23.6092 32.7692 37.7823 37.1047 17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.03 -0.08 0.05 -0.01 -0.05 -0.03 -0.04 0.02 -0.02 -0.03 0.22 0.04 0.09 -0.04 0.01 0.04 -0.01 0.06 0.09 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