Gaussian 09 GINC-KIMIK2019 CBGUSER 000186871 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.56949999999995 0 1 AuxInfo=1/0/N:9,10,11,12,13,6,4,7,14,5,8,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1/rA:25ClOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s5;s4;s7;s7;s10;s11;s1s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26293.inp" -scrdir="/scratch/" chk=000186871.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186871 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 6 8 8 5 6 9 15 7 8 16 17 18 10 11 19 20 21 12 22 13 23 14 24 14 25 1.7249 1.4569 1.3898 1.1982 1.5524 1.547 1.5238 1.1173 1.5055 1.5282 1.1207 1.1022 1.1015 1.4033 1.4052 1.0977 1.0975 1.0974 1.3975 1.0898 1.3959 1.091 1.3963 1.0902 1.3975 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 9 4 4 4 7 7 8 2 2 2 4 4 17 5 5 10 2 2 3 4 4 4 19 19 20 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 6 9 15 9 15 15 7 8 16 8 16 16 4 17 18 17 18 18 10 11 11 3 5 5 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 12 13 13 111.4263 104.6897 112.3664 109.759 111.9275 109.3783 108.6469 112.2341 105.3582 110.3991 111.508 109.9604 107.1848 108.0167 104.8683 105.2911 114.2131 113.4695 110.1899 119.6512 120.4778 119.8668 118.72 110.3088 130.9613 111.3426 111.4591 112.3631 106.8537 107.3353 107.195 120.2993 120.3341 119.3662 120.3363 120.1264 119.5347 118.7918 120.607 120.6008 118.7607 120.65 120.5887 119.0402 119.0155 121.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 6 6 6 6 6 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 6 6 6 15 15 15 4 4 8 8 16 16 4 4 7 7 16 16 5 5 11 11 5 5 10 10 7 7 22 22 7 7 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 17 18 3 5 7 8 16 7 8 16 7 8 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 2 3 2 3 2 3 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 12 -1.6904 -123.8694 119.8493 177.6926 -1.2889 117.1156 -4.42 -119.8265 -121.1941 117.2704 1.8639 -0.1841 -121.7196 122.8739 3.8334 120.0723 -112.497 -118.1447 -1.9058 125.5249 121.3938 -122.3673 5.0634 61.5613 -179.2258 -58.8813 179.0286 -61.7585 58.586 -60.0851 59.1278 179.4724 109.6863 -69.5694 -132.3681 48.3763 -13.6182 167.1261 3.6768 -175.1403 -118.3294 62.8535 121.277 -57.5402 -178.998 1.2506 0.2622 -179.4892 179.1183 -1.467 -0.1357 179.279 -0.1145 -179.88 179.6393 -0.1262 -0.134 179.5847 -179.5522 0.1666 179.8633 -0.1635 -0.3712 179.602 -179.7393 0.2875 0.5417 -179.4314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5593 LenP2D= 19083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00451 0.00667 0.00764 0.01491 0.02038 0.02078 0.02084 0.02111 0.02127 0.02130 0.02131 0.02135 0.02433 0.03444 0.04126 0.04503 0.04900 0.05183 0.05331 0.05571 0.05578 0.05733 0.06649 0.10558 0.11567 0.12957 0.15120 0.15612 0.15969 0.15999 0.16000 0.16002 0.16041 0.16058 0.16614 0.18641 0.22002 0.23332 0.24088 0.24999 0.25017 0.25539 0.26103 0.27181 0.29440 0.30081 0.30982 0.31528 0.31830 0.32646 0.33437 0.33550 0.33950 0.33970 0.34062 0.34698 0.34730 0.34780 0.34837 0.36966 0.41577 0.41721 0.42798 0.45191 0.46002 0.46154 0.48822 0.97348 RFO step: Lambda=-9.66838759D-07. 1 2 3 0.00266110 0.00000350 0.00000000 0.00000455 0.00000381 0.00000381 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.44651 2.80955 2.66615 2.34175 2.95897 2.95295 2.91576 2.08607 2.88342 2.92179 2.09012 2.08513 2.08421 2.67532 2.68183 2.08843 2.08924 2.09056 2.67055 2.07161 2.66572 2.07303 2.65821 2.06678 2.66225 2.06703 1.94026 1.82800 1.96747 1.90417 1.95619 1.90707 1.89917 1.99800 1.84754 1.91802 1.95271 1.88773 1.85467 1.88295 1.86155 1.86748 1.96000 1.97542 1.91034 2.10140 2.11095 2.07045 2.12431 1.91986 2.23900 1.93688 1.93909 1.93743 1.87868 1.88649 1.88293 2.11454 2.09183 2.07678 2.11325 2.09631 2.07347 2.07123 2.10922 2.10273 2.07231 2.10932 2.10153 2.07937 2.07925 2.12455 -0.04917 -2.15836 2.08165 3.11644 -0.01882 2.05705 -0.10211 -2.09802 -2.09483 2.02919 0.03329 0.01707 -2.14210 2.14518 0.09391 2.14038 -1.96887 -2.04474 0.00172 2.17566 2.13190 -2.10482 0.06912 1.07820 -3.11542 -1.02013 3.13552 -1.05810 1.03720 -1.03655 1.05302 -3.13487 1.90634 -1.20519 -2.27509 0.89657 -0.23823 2.93343 0.07822 -3.05651 -2.10914 1.03931 2.11731 -1.01742 -3.10395 0.04626 0.00827 -3.12471 3.10613 -0.05490 -0.00592 3.11624 -0.00249 -3.13928 3.13056 -0.00623 -0.00212 3.13208 -3.12453 0.00967 3.14154 -0.00593 -0.00483 3.13088 -3.13927 0.00820 0.00968 -3.12604 0.00003 0.00018 -0.00029 -0.00040 0.00009 -0.00004 0.00004 -0.00003 0.00014 0.00012 -0.00006 -0.00004 0.00002 0.00008 0.00004 0.00004 0.00003 0.00003 0.00022 -0.00001 0.00019 0.00001 0.00009 -0.00002 0.00008 -0.00003 0.00017 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00011 0.00000 0.00005 0.00008 0.00001 -0.00004 0.00005 -0.00007 0.00002 0.00014 -0.00009 -0.00005 0.00005 0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00049 -0.00001 -0.00036 -0.00041 0.00004 -0.00027 -0.00010 0.00015 -0.00006 -0.00024 0.00015 -0.00004 0.00000 -0.00010 -0.00016 -0.00008 -0.00011 -0.00013 0.00008 -0.00010 0.00006 -0.00007 -0.00013 -0.00011 -0.00013 -0.00012 0.00041 0.00011 0.00004 0.00009 0.00000 -0.00005 -0.00019 -0.00019 0.00004 -0.00010 0.00004 0.00028 -0.00007 -0.00034 -0.00012 -0.00004 0.00037 0.00002 0.00007 -0.00004 -0.00006 0.00011 0.00005 -0.00023 0.00025 0.00013 0.00016 0.00011 -0.00015 -0.00014 -0.00013 -0.00005 -0.00008 0.00013 -0.00005 -0.00013 0.00018 -0.00009 0.00008 0.00002 -0.00008 0.00006 0.00002 -0.00007 -0.00008 0.00016 -0.00033 -0.00051 -0.00052 0.00044 0.00024 -0.00020 -0.00015 -0.00005 -0.00010 -0.00006 0.00005 -0.00024 -0.00020 -0.00009 0.00027 0.00012 0.00053 0.00014 -0.00001 0.00040 0.00041 0.00026 0.00067 -0.00019 -0.00019 -0.00017 -0.00002 -0.00002 0.00000 -0.00020 -0.00021 -0.00019 0.00064 0.00025 0.00058 0.00020 0.00069 0.00031 -0.00006 -0.00027 0.00013 -0.00008 -0.00019 -0.00040 -0.00042 -0.00048 -0.00004 -0.00011 0.00040 0.00055 0.00003 0.00017 0.00002 0.00001 0.00008 0.00007 0.00002 0.00004 -0.00013 -0.00010 -0.00005 0.00003 -0.00004 0.00004 0.00004 -0.00005 0.00001 -0.00007 0.00059 0.00056 -0.00052 -0.00013 0.00016 0.00003 0.00017 -0.00018 0.00037 0.00054 -0.00026 -0.00011 0.00004 0.00021 0.00018 0.00016 0.00014 0.00018 0.00039 0.00005 0.00033 0.00009 0.00021 0.00000 0.00019 0.00000 0.00021 -0.00010 -0.00002 -0.00016 0.00029 0.00027 -0.00028 0.00018 0.00001 -0.00047 0.00035 -0.00013 0.00003 -0.00022 -0.00022 0.00007 0.00043 0.00008 -0.00018 0.00022 -0.00029 0.00007 0.00049 -0.00015 -0.00035 0.00016 0.00005 0.00010 -0.00013 -0.00012 -0.00008 -0.00003 -0.00018 0.00021 0.00000 -0.00014 0.00014 -0.00010 0.00010 0.00000 -0.00010 0.00009 0.00001 -0.00005 -0.00011 0.00016 -0.00298 -0.00324 -0.00296 0.00172 0.00184 -0.00118 -0.00176 -0.00158 -0.00090 -0.00148 -0.00129 -0.00137 -0.00195 -0.00176 0.00282 0.00267 0.00283 0.00274 0.00258 0.00275 0.00272 0.00256 0.00272 -0.00083 -0.00085 -0.00084 -0.00077 -0.00079 -0.00078 -0.00043 -0.00045 -0.00044 0.00310 0.00271 0.00352 0.00313 0.00368 0.00329 0.00005 0.00017 -0.00041 -0.00029 -0.00047 -0.00035 -0.00043 -0.00072 -0.00006 -0.00035 0.00045 0.00075 0.00006 0.00037 -0.00009 0.00001 0.00020 0.00029 0.00008 -0.00002 -0.00022 -0.00031 0.00024 0.00024 0.00014 0.00014 -0.00023 -0.00023 -0.00014 -0.00014 0.00010 0.00055 -0.00088 -0.00054 0.00020 -0.00024 0.00007 -0.00002 0.00031 0.00030 -0.00011 -0.00015 0.00005 0.00012 0.00002 0.00008 0.00003 0.00005 0.00047 -0.00005 0.00039 0.00002 0.00008 -0.00011 0.00006 -0.00012 0.00063 0.00000 0.00003 -0.00006 0.00030 0.00022 -0.00046 -0.00001 0.00005 -0.00058 0.00039 0.00016 -0.00004 -0.00057 -0.00033 0.00004 0.00080 0.00010 -0.00011 0.00018 -0.00035 0.00019 0.00051 -0.00039 -0.00012 0.00028 0.00020 0.00022 -0.00028 -0.00026 -0.00020 -0.00009 -0.00025 0.00034 -0.00004 -0.00027 0.00032 -0.00020 0.00018 0.00002 -0.00018 0.00015 0.00003 -0.00013 -0.00019 0.00032 -0.00330 -0.00376 -0.00348 0.00215 0.00208 -0.00138 -0.00192 -0.00162 -0.00100 -0.00153 -0.00124 -0.00161 -0.00214 -0.00185 0.00309 0.00279 0.00336 0.00288 0.00258 0.00315 0.00312 0.00282 0.00339 -0.00101 -0.00104 -0.00101 -0.00078 -0.00081 -0.00079 -0.00063 -0.00066 -0.00063 0.00374 0.00296 0.00410 0.00332 0.00437 0.00360 -0.00001 -0.00009 -0.00028 -0.00037 -0.00066 -0.00075 -0.00085 -0.00120 -0.00010 -0.00045 0.00085 0.00130 0.00009 0.00054 -0.00007 0.00002 0.00028 0.00037 0.00009 0.00002 -0.00034 -0.00041 0.00018 0.00027 0.00009 0.00018 -0.00019 -0.00028 -0.00012 -0.00021 3.44661 2.81010 2.66527 2.34121 2.95917 2.95270 2.91582 2.08604 2.88373 2.92210 2.09001 2.08499 2.08426 2.67544 2.68185 2.08851 2.08928 2.09061 2.67102 2.07156 2.66611 2.07305 2.65829 2.06667 2.66230 2.06691 1.94089 1.82800 1.96750 1.90411 1.95649 1.90729 1.89870 1.99799 1.84760 1.91744 1.95311 1.88789 1.85463 1.88238 1.86122 1.86751 1.96080 1.97552 1.91023 2.10158 2.11061 2.07064 2.12482 1.91947 2.23888 1.93717 1.93929 1.93765 1.87840 1.88623 1.88273 2.11445 2.09158 2.07712 2.11320 2.09604 2.07379 2.07103 2.10940 2.10275 2.07214 2.10947 2.10156 2.07924 2.07906 2.12487 -0.05248 -2.16212 2.07817 3.11859 -0.01675 2.05567 -0.10403 -2.09964 -2.09583 2.02766 0.03205 0.01546 -2.14424 2.14333 0.09701 2.14316 -1.96551 -2.04186 0.00430 2.17882 2.13502 -2.10200 0.07251 1.07719 -3.11646 -1.02114 3.13474 -1.05891 1.03641 -1.03718 1.05236 -3.13550 1.91008 -1.20223 -2.27099 0.89989 -0.23386 2.93703 0.07821 -3.05661 -2.10942 1.03894 2.11665 -1.01817 -3.10479 0.04506 0.00817 -3.12516 3.10698 -0.05359 -0.00583 3.11678 -0.00256 -3.13926 3.13084 -0.00586 -0.00203 3.13211 -3.12488 0.00926 -3.14146 -0.00566 -0.00474 3.13106 -3.13946 0.00792 0.00956 -3.12624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000064 0.009932 0.002661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.366029e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 6 8 8 5 6 9 15 7 8 16 17 18 10 11 19 20 21 12 22 13 23 14 24 14 25 1.8238 1.4867 1.4109 1.2392 1.5658 1.5626 1.543 1.1039 1.5258 1.5461 1.106 1.1034 1.1029 1.4157 1.4192 1.1051 1.1056 1.1063 1.4132 1.0962 1.4106 1.097 1.4067 1.0937 1.4088 1.0938 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 5 5 5 6 6 9 4 4 4 7 7 8 2 2 2 4 4 17 5 5 10 2 2 3 4 4 4 19 19 20 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 6 9 15 9 15 15 7 8 16 8 16 16 4 17 18 17 18 18 10 11 11 3 5 5 19 20 21 20 21 21 12 22 22 13 23 23 14 24 24 14 25 25 12 13 13 111.1685 104.7368 112.7279 109.1007 112.0817 109.267 108.8142 114.477 105.8565 109.8945 111.8822 108.1591 106.2646 107.8851 106.659 106.9986 112.2999 113.183 109.4544 120.4014 120.9488 118.628 121.7138 109.9996 128.2854 110.9752 111.1014 111.0065 107.6404 108.0881 107.884 121.1541 119.8533 118.9908 121.08 120.1099 118.801 118.6726 120.8493 120.4775 118.7348 120.8551 120.4087 119.1389 119.1325 121.7278 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 6 6 6 6 6 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 6 6 6 15 15 15 4 4 8 8 16 16 4 4 7 7 16 16 5 5 11 11 5 5 10 10 7 7 22 22 7 7 23 23 10 10 24 24 11 11 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 17 18 3 5 7 8 16 7 8 16 7 8 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 2 3 2 3 2 3 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 -2.8174 -123.6649 119.2697 178.5588 -1.0785 117.8604 -5.8508 -120.2077 -120.0247 116.2642 1.9072 0.978 -122.7331 122.91 5.3809 122.6347 -112.8077 -117.155 0.0987 124.6564 122.1489 -120.5974 3.9603 61.776 -178.5005 -58.4489 179.6521 -60.6244 59.4271 -59.39 60.3335 -179.6149 109.2253 -69.0521 -130.3531 51.3695 -13.6495 168.073 4.4817 -175.1252 -120.845 59.5481 121.313 -58.2939 -177.843 2.6505 0.4739 -179.0326 177.9679 -3.1454 -0.3394 178.5473 -0.1425 -179.8676 179.3681 -0.3569 -0.1216 179.455 -179.0226 0.554 -180.0031 -0.3397 -0.277 179.3864 -179.8668 0.4698 0.5547 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.56949999999995 AuxInfo=1/0/N:9,10,11,12,13,6,4,7,14,5,8,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1/rA:25ClOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s5;s4;s7;s7;s10;s11;s1s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.602400 0.000000 6.944033 2.228822 0.000000 6.738703 2.431058 3.630874 0.000000 6.008247 2.396061 2.484279 1.552381 0.000000 7.649921 1.456892 3.468465 1.547029 2.453811 0.000000 4.502899 3.458301 3.136206 2.538728 1.505509 3.521992 0.000000 6.735917 1.389801 1.198200 2.449852 1.528162 2.352321 2.507753 0.000000 7.754310 3.514669 4.626528 1.523773 2.555783 2.544756 3.641717 3.534988 0.000000 3.989576 4.755170 4.108049 3.535714 2.515224 4.763261 1.403341 3.669268 4.243432 0.000000 3.988423 3.637264 3.516996 3.191894 2.527292 3.761247 1.405208 2.986763 4.560323 2.430642 0.000000 2.695030 5.873613 5.141718 4.715931 3.803326 5.887467 2.429238 4.821092 5.494149 1.397486 2.808201 0.000000 2.695677 5.005643 4.678378 4.462477 3.810451 5.106028 2.429894 4.320050 5.743579 2.809090 1.395853 2.442897 0.000000 1.724869 5.953495 5.358237 5.069643 4.283421 6.005887 2.778035 5.059950 6.115368 2.404655 2.403884 1.396332 1.397518 0.000000 6.145840 3.187648 4.366255 1.117338 2.197977 2.188338 2.523078 3.218409 2.158489 3.446081 2.881121 4.389960 3.960302 4.578492 0.000000 6.474648 3.126877 2.814210 2.208739 1.120660 3.218681 2.162021 2.145488 2.548521 2.601593 3.439107 3.994270 4.585788 4.781256 2.965451 0.000000 8.711179 2.039940 4.082929 2.237560 3.240865 1.102164 4.485913 3.065213 2.600651 5.638766 4.847144 6.838275 6.197670 7.052751 2.978555 3.748355 0.000000 7.564149 2.045040 4.084408 2.227964 3.177758 1.101474 3.890113 3.042423 3.347423 5.198138 3.743571 6.144420 4.967864 6.026058 2.358607 4.105859 1.807206 0.000000 7.404184 4.370740 5.118747 2.178159 2.833466 3.506290 3.616087 4.105542 1.097716 3.848186 4.693321 5.038570 5.713537 5.835543 2.507461 2.579757 3.687161 4.242859 0.000000 8.418761 4.063219 5.514772 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71065 -18.80352 -18.75949 -10.02683 -9.96726 -9.96403 -9.93870 -9.93506 -9.93275 -9.92452 -9.92402 -9.92262 -9.92260 -9.90544 -9.19186 -7.01713 -7.00378 -7.00318 -1.02971 -0.95967 -0.83770 -0.79566 -0.75918 -0.70566 -0.70331 -0.65728 -0.64086 -0.58114 -0.56246 -0.54634 -0.51209 -0.48596 -0.46491 -0.44907 -0.43362 -0.42323 -0.41708 -0.40167 -0.39871 -0.38747 -0.38181 -0.37036 -0.36496 -0.35465 -0.34283 -0.33061 -0.32334 -0.31154 -0.30372 -0.29476 -0.27606 -0.25411 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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 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 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 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 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 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 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 0.74381 1.22405 0.97428 1.01005 1.08675 0.92493 1.78472 1.80247 1.80186 0.22816 0.22731 0.22728 0.70102 0.92037 0.91347 0.55423 0.94917 0.93252 1.13240 0.85925 0.95741 0.86750 1.17636 1.14810 1.10307 0.34557 0.33458 0.26239 1.13246 0.85919 0.97835 0.82024 1.19441 1.12219 1.09335 0.39845 0.26392 0.29301 1.17431 0.81411 0.72750 0.54992 0.87502 0.87384 0.87765 0.06898 0.01624 0.10761 1.17423 0.81396 0.71973 0.68586 0.88595 0.87564 0.90547 0.08602 0.12146 0.18294 1.17440 0.81414 0.74977 0.62385 0.94908 0.77006 0.87870 0.15944 0.09570 0.14576 1.17435 0.81394 0.75646 0.36542 0.89638 0.84951 0.85818 -0.16578 -0.03827 -0.07406 1.17457 0.81384 0.80358 0.24580 0.79244 0.89068 0.79155 0.13391 0.11355 0.08891 1.17422 0.81428 0.72630 0.70147 0.91906 0.88479 0.92042 0.23356 0.15186 0.23429 1.17436 0.81401 0.75329 0.54474 0.92180 0.84422 0.86270 0.08139 0.22993 0.21845 1.17434 0.81399 0.75157 0.54607 0.93526 0.84274 0.85722 0.10217 0.16401 0.16071 1.17435 0.81405 0.75258 0.51154 0.94226 0.83834 0.85093 0.09737 0.12778 0.08792 1.17435 0.81404 0.75204 0.51991 0.91669 0.84864 0.86643 -0.03231 0.18314 0.18204 1.17438 0.81398 0.75462 0.61184 0.80680 0.89226 0.89937 -0.05694 0.15052 0.11785 0.51173 0.22609 0.50507 0.24073 0.51559 0.24735 0.51755 0.25414 0.51317 0.25519 0.51344 0.25758 0.51315 0.25728 0.51837 0.24063 0.51759 0.23716 0.51389 0.22947 0.51346 0.23044 -0.8346 4.6945 -2.0140 5.1760 -94.7564 -92.0237 -87.4847 -8.8338 7.0272 9.2035 -3.3348 -0.6021 3.9369 -8.8338 7.0272 9.2035 -115.6072 1.1030 -0.9085 -15.5458 30.3431 1.8985 -26.9520 5.3318 -7.3104 0.9950 -3912.1038 -769.6489 -472.4053 113.4194 213.1388 129.6223 10.6178 160.0598 16.3061 -781.4542 -698.9249 -205.2737 23.8278 66.5024 36.8752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:9,10,11,12,13,6,4,7,14,5,8,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1/rA:25ClOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s5;s4;s7;s7;s10;s11;s1s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.828833 0.000000 7.077234 2.316095 0.000000 6.938778 2.465606 3.694824 0.000000 6.169678 2.423479 2.510061 1.565818 0.000000 7.871986 1.486749 3.565285 1.562632 2.477587 0.000000 4.644433 3.526146 3.140755 2.599959 1.525839 3.593120 0.000000 6.923319 1.410865 1.239202 2.483007 1.546147 2.390794 2.545049 0.000000 7.949438 3.556537 4.692932 1.542952 2.588309 2.575906 3.706600 3.576288 0.000000 4.106432 4.827628 4.093953 3.609145 2.553185 4.844595 1.415718 3.709750 4.318023 0.000000 4.105948 3.749532 3.570559 3.272273 2.563088 3.865178 1.419161 3.062563 4.645337 2.437932 0.000000 2.793462 5.976587 5.150309 4.809469 3.859526 5.994902 2.464033 4.888966 5.583852 1.413195 2.827025 0.000000 2.795126 5.134579 4.737671 4.558419 3.863815 5.226296 2.463909 4.410610 5.841649 2.825903 1.410639 2.459213 0.000000 1.823813 6.079491 5.398380 5.172411 4.345961 6.128828 2.820621 5.148477 6.215629 2.425577 2.425994 1.406665 1.408801 0.000000 6.358976 3.215271 4.414656 1.103898 2.191259 2.190616 2.582554 3.240089 2.167464 3.527462 2.957667 4.498313 4.062268 4.694439 0.000000 6.600200 3.133153 2.805664 2.203132 1.106045 3.228196 2.145566 2.138181 2.567387 2.606505 3.442512 4.016031 4.605285 4.808209 2.941839 0.000000 8.922063 2.090095 4.209913 2.228865 3.265789 1.103405 4.549739 3.120609 2.593795 5.707743 4.948070 6.931103 6.312774 7.164642 2.951749 3.763101 0.000000 7.803864 2.094186 4.200021 2.239461 3.201245 1.102918 3.969969 3.094603 3.370606 5.288926 3.862502 6.266561 5.107529 6.167211 2.362306 4.112771 1.801267 0.000000 7.572128 4.417008 5.171807 2.196099 2.865402 3.539862 3.668364 4.147739 1.105149 3.914054 4.755469 5.112430 5.786688 5.913291 2.514684 2.606011 3.686723 4.266339 0.000000 8.636033 4.098239 5.589684 2.198020 3.551027 2.843986 4.589961 4.418214 1.105580 5.247827 5.349949 6.427730 6.511263 6.959180 2.522896 3.660145 2.601701 3.417917 1.784431 0.000000 8.646744 3.496236 4.479074 2.197347 2.840049 2.833300 4.193302 3.503331 1.106278 4.787475 5.233654 6.148110 6.502887 6.868069 3.096148 2.538258 2.585909 3.820287 1.790081 1.788115 0.000000 4.961514 5.148060 4.343065 3.797657 2.758347 5.138097 2.179704 3.987165 4.131247 1.096248 3.435232 2.168084 3.922059 3.416257 3.908832 2.354645 5.848392 5.756603 3.561858 5.122463 4.452801 0.000000 4.959435 3.165957 3.419037 3.214160 2.778230 3.350080 2.186187 2.843040 4.728844 3.437033 1.097000 3.923822 2.164337 3.416205 2.955897 3.819037 4.451304 3.145716 5.075725 5.314907 5.278165 4.349770 0.000000 2.922750 6.959040 6.013117 5.682340 4.737909 6.957823 3.456790 5.817111 6.266971 2.185954 3.920682 1.093692 3.447496 2.176116 5.387487 4.703686 7.843562 7.282196 5.646509 7.114958 6.798063 2.505424 5.017411 0.000000 2.923485 5.648914 5.379703 5.306669 4.745412 5.761826 3.457527 5.097380 6.672085 3.919654 2.183817 3.446790 1.093824 2.177418 4.739148 5.577935 6.861879 5.455765 6.701162 7.251200 7.360634 5.015747 2.500243 4.345494 0.000000 1.3271269 0.2863119 0.2699380 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5564 LenP2D= 18946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.45D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1035.15312247018 -1035.14018857624 0.012933893944 -1035.33482937857 -0.194640802330 -1035.24433107603 0.090498302543 -1035.42296245562 -0.178631379597 -1035.43711534345 -0.014152887829 -1035.43820006378 -0.001084720327 -1035.43837841928 -0.000178355497 -1035.43839075470 -0.000012335418 -1035.43856995309 -0.000179198393 -1035.43856985722 0.000000095865 -1035.43857015414 -0.000000296914 -1035.43857026347 -0.000000109336 -1035.43857032511 -0.000000061634 -1035.43857032615 -0.000000001038 -1035.43857032623 -0.000000000086 -1035.43857032626 -0.000000000030 -1035.43857032626 0.000000000004 -1035.43857033 18 1.032137038796e+03 -4.330055944824e+03 1.314738308110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28346912e-01 1.84696465e+00 -7.92387225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.044379040 -0.006960102 -0.010935593 -0.008581874 -0.006225398 -0.005070214 0.017867434 -0.046686365 0.050275778 0.003030011 0.005497407 -0.008031293 -0.002419027 0.007700379 0.005683176 -0.007626210 -0.001788243 -0.011181243 -0.004398648 0.001303315 0.008761343 -0.011118237 0.030898502 -0.027519800 -0.001166081 0.008043257 -0.000104450 -0.000736539 0.002383241 0.002532140 -0.003650680 -0.001834784 -0.002640359 0.003643389 0.004786066 0.004534590 -0.001763903 -0.004846110 -0.005728803 -0.021496972 0.003758946 0.005553270 -0.004637580 -0.001985910 0.006662531 0.001567796 -0.004952020 -0.007988538 0.000525191 0.005358876 -0.003265149 -0.001411935 0.004412554 -0.003438171 0.004342169 0.002812066 0.001590929 -0.002829437 0.002221323 -0.004462977 -0.003466602 -0.002874625 0.004313682 -0.001639590 0.002096192 0.003085252 -0.002504505 -0.002503435 -0.001702605 0.002602911 0.000833175 0.000691173 0.001489877 -0.001448307 -0.001614667 0.050275778 0.011961328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.45010400380 -1035.45017315739 -0.000069153593 -1035.45015999403 0.000013163366 -1035.45017719880 -0.000017204773 -1035.45017806398 -0.000000865179 -1035.45017812976 -0.000000065777 -1035.45017815344 -0.000000023686 -1035.45017815465 -0.000000001211 -1035.45017815468 -0.000000000027 -1035.45017815469 -0.000000000013 -1035.45017815 10 1.031354944043e+03 -4.296281298724e+03 1.298340124516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707909 -18.812032 -18.764988 -10.033682 -9.976113 -9.970692 -9.943678 -9.939907 -9.939539 -9.930800 -9.930705 -9.929012 -9.928591 -9.911192 -9.186924 -7.012684 -6.998970 -6.998605 -1.011979 -0.946248 -0.819903 -0.783364 -0.754244 -0.704466 -0.700957 -0.657887 -0.640867 -0.578606 -0.561746 -0.545158 -0.513585 -0.483286 -0.462131 -0.446953 -0.431272 -0.422472 -0.415470 -0.400076 -0.397519 -0.383468 -0.381609 -0.368495 -0.359320 -0.350858 -0.342697 -0.331135 -0.323271 -0.310972 -0.304794 -0.291806 -0.273736 -0.258107 -0.249164 -0.235792 -0.221949 -0.062262 -0.060722 -0.049745 -0.019567 0.027311 0.066159 0.068974 0.076928 0.086807 0.091538 0.104788 0.116076 0.122966 0.126222 0.134916 0.142652 0.145883 0.158476 0.167290 0.169551 0.191035 0.199492 0.209504 0.214943 0.226785 0.255837 0.260483 0.265510 0.272008 0.280897 0.288114 0.294528 0.303997 0.312187 0.319085 0.325508 0.334816 0.341313 0.348017 0.359263 0.369575 0.373684 0.387194 0.391047 0.398345 0.406882 0.411657 0.420357 0.429821 0.434304 0.444870 0.469391 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0.05016 0.96354 0.40200 0.44014 -1.27270 0.40112 0.09067 -0.21199 -0.29162 0.12226 -0.37003 0.35740 -0.31619 0.04460 -0.23141 -1.20147 0.88656 -1.93679 1.32198 -0.17536 0.22554 -0.23255 -0.03575 -0.78002 -0.41007 -1.92860 -2.15584 0.21017 -1.34730 -0.82299 -1.94826 -2.27829 0.22888 -0.21927 0.00308 -0.09435 0.04214 -0.24696 -0.07012 0.02246 0.00420 -0.07872 -0.13459 0.01175 0.01978 0.01444 -0.02983 0.00057 0.08574 0.00854 0.00375 -0.05051 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 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 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 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 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 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 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 0.74383 1.22402 0.97458 1.01042 1.08802 0.92814 1.78331 1.80241 1.80181 0.22879 0.22763 0.22761 0.67622 0.91584 0.90886 0.59150 0.96726 0.95265 1.13246 0.85922 0.95979 0.87958 1.16638 1.14155 1.09292 0.34839 0.34318 0.27477 1.13255 0.85911 0.98181 0.84383 1.19178 1.11895 1.06219 0.40907 0.29021 0.29769 1.17434 0.81412 0.72688 0.56195 0.86961 0.86449 0.87996 0.07013 0.02397 0.11752 1.17426 0.81397 0.72037 0.68715 0.87340 0.87094 0.90773 0.08371 0.11833 0.17776 1.17445 0.81414 0.74913 0.63624 0.94534 0.76136 0.87092 0.15402 0.09453 0.14191 1.17440 0.81398 0.75609 0.38704 0.88801 0.84217 0.85214 -0.16414 -0.02591 -0.06923 1.17468 0.81388 0.80386 0.27282 0.77734 0.87075 0.77834 0.13574 0.11131 0.08932 1.17426 0.81430 0.72543 0.70808 0.91454 0.87639 0.91497 0.23438 0.15061 0.22978 1.17439 0.81403 0.75311 0.55881 0.91208 0.83832 0.86125 0.07625 0.23196 0.21685 1.17437 0.81401 0.75165 0.56000 0.92543 0.83831 0.85215 0.10636 0.16811 0.16274 1.17438 0.81408 0.75360 0.52310 0.93445 0.83375 0.84862 0.09053 0.13359 0.09113 1.17438 0.81407 0.75348 0.52846 0.90693 0.84484 0.86499 -0.03626 0.18487 0.18125 1.17451 0.81399 0.75109 0.64990 0.76382 0.87928 0.88758 -0.04278 0.13748 0.10097 0.51657 0.22089 0.51053 0.23497 0.51445 0.24865 0.51590 0.25461 0.50998 0.25947 0.51006 0.26420 0.50959 0.26356 0.51518 0.24820 0.51446 0.24539 0.51138 0.23154 0.51113 0.23269 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H -0.052910 -0.198232 -0.187189 -0.102973 -0.427636 -0.342037 0.545460 0.171974 -0.742753 -0.437041 -0.353145 -0.197242 -0.217021 -0.115835 0.262540 0.254494 0.236903 0.229484 0.230549 0.225740 0.226843 0.236618 0.240150 0.257078 0.256181 0.00000 -5.23345056e-01 1.89296648e+00 -8.56401260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3302 4.8114 -2.1768 5.4459 -96.4771 -92.1196 -87.8342 -8.8709 8.0383 9.4965 -4.3334 0.0240 4.3094 -8.8709 8.0383 9.4965 -133.5400 2.6826 -3.2414 -18.4850 33.2990 1.3416 -29.1626 6.4107 -8.3087 1.8130 -4160.2587 -780.0922 -486.4426 126.3424 234.6957 143.2863 13.6668 169.6229 21.3278 -816.3843 -732.5249 -209.9041 25.4559 69.2460 40.0408 0 -1035.4501782 9.253E-9 1.222E-4 -3.2218001,0.0178581,3.2039419,-6.5953095,5.9762462,7.0604094 C01 [X(C11H11Cl1O2)] -0.5233451 1.8929665 -0.8564013 @ 0.000024667 -0.000005869 -0.000008060 0.000290136 0.000079399 0.000346111 0.000023043 0.000311322 -0.000262942 -0.000086579 -0.000086532 -0.000044630 0.000006360 -0.000058801 0.000061785 -0.000046749 0.000207608 -0.000151561 0.000078208 0.000068234 -0.000030255 -0.000319477 -0.000567142 0.000193932 0.000060714 -0.000069016 -0.000048122 -0.000097456 0.000034950 0.000133355 -0.000152422 -0.000023240 -0.000003034 0.000202789 0.000044574 0.000023314 0.000130826 -0.000078284 -0.000106966 0.000045692 -0.000006911 -0.000012311 -0.000015282 0.000043477 0.000033212 -0.000027706 0.000021682 -0.000078105 0.000006437 -0.000075644 -0.000044875 0.000001910 0.000003178 -0.000021821 -0.000002602 0.000050988 0.000025975 -0.000013166 0.000039985 0.000001042 -0.000026684 0.000024061 0.000024850 -0.000041836 0.000006518 -0.000027180 -0.000040200 0.000031274 -0.000002711 -0.000006001 -0.000016204 -0.000021179 0.000005380 0.000020395 0.000020175 199.56949999999995 AuxInfo=1/0/N:9,10,11,12,13,6,4,7,14,5,8,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1/rA:25ClOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s5;s4;s7;s7;s10;s11;s1s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000186871 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:9,10,11,12,13,6,4,7,14,5,8,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1/rA:25ClOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s5;s4;s7;s7;s10;s11;s1s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26747.inp" -scrdir="/scratch/" chk=000186871-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186871 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000542 0.000127 0.094360 0.034286 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.492235e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.1360471216 170 392 170 55 55 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 25 25 25 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 0 199.56949999999995 AuxInfo=1/0/N:9,10,11,12,13,6,4,7,14,5,8,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1/rA:25ClOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s5;s4;s7;s7;s10;s11;s1s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.828833 0.000000 7.077234 2.316095 0.000000 6.938777 2.465606 3.694824 0.000000 6.169678 2.423480 2.510061 1.565817 0.000000 7.871986 1.486749 3.565286 1.562632 2.477587 0.000000 4.644433 3.526146 3.140756 2.599958 1.525839 3.593121 0.000000 6.923319 1.410866 1.239203 2.483006 1.546147 2.390795 2.545049 0.000000 7.949438 3.556537 4.692933 1.542952 2.588308 2.575906 3.706600 3.576288 0.000000 4.106431 4.827629 4.093954 3.609145 2.553186 4.844596 1.415718 3.709751 4.318023 0.000000 4.105947 3.749532 3.570559 3.272273 2.563088 3.865178 1.419161 3.062563 4.645337 2.437932 0.000000 2.793462 5.976587 5.150309 4.809468 3.859526 5.994902 2.464032 4.888965 5.583852 1.413194 2.827025 0.000000 2.795126 5.134579 4.737671 4.558419 3.863815 5.226297 2.463909 4.410610 5.841648 2.825903 1.410639 2.459213 0.000000 1.823813 6.079491 5.398380 5.172410 4.345961 6.128828 2.820620 5.148476 6.215629 2.425577 2.425993 1.406666 1.408800 0.000000 6.358976 3.215272 4.414657 1.103899 2.191259 2.190616 2.582554 3.240089 2.167464 3.527462 2.957667 4.498312 4.062267 4.694439 0.000000 6.600199 3.133153 2.805665 2.203132 1.106045 3.228197 2.145566 2.138182 2.567387 2.606505 3.442511 4.016030 4.605285 4.808208 2.941839 0.000000 8.922062 2.090095 4.209914 2.228866 3.265789 1.103404 4.549739 3.120609 2.593795 5.707743 4.948070 6.931102 6.312774 7.164642 2.951749 3.763101 0.000000 7.803863 2.094186 4.200021 2.239461 3.201245 1.102918 3.969969 3.094603 3.370606 5.288926 3.862501 6.266560 5.107529 6.167211 2.362306 4.112771 1.801267 0.000000 7.572128 4.417008 5.171807 2.196099 2.865402 3.539862 3.668364 4.147739 1.105149 3.914054 4.755469 5.112429 5.786687 5.913291 2.514684 2.606011 3.686724 4.266339 0.000000 8.636033 4.098240 5.589685 2.198021 3.551027 2.843986 4.589961 4.418215 1.105580 5.247828 5.349950 6.427730 6.511263 6.959180 2.522897 3.660145 2.601702 3.417918 1.784431 0.000000 8.646743 3.496236 4.479074 2.197347 2.840048 2.833299 4.193302 3.503331 1.106278 4.787475 5.233654 6.148109 6.502886 6.868069 3.096149 2.538258 2.585909 3.820287 1.790082 1.788115 0.000000 4.961513 5.148060 4.343065 3.797657 2.758348 5.138097 2.179703 3.987165 4.131248 1.096248 3.435232 2.168084 3.922059 3.416256 3.908832 2.354645 5.848392 5.756603 3.561859 5.122464 4.452801 0.000000 4.959435 3.165957 3.419038 3.214159 2.778230 3.350081 2.186187 2.843040 4.728843 3.437033 1.096999 3.923822 2.164337 3.416205 2.955896 3.819037 4.451304 3.145716 5.075725 5.314908 5.278164 4.349769 0.000000 2.922749 6.959039 6.013117 5.682339 4.737908 6.957823 3.456789 5.817110 6.266971 2.185953 3.920681 1.093691 3.447495 2.176116 5.387486 4.703685 7.843561 7.282195 5.646508 7.114958 6.798063 2.505424 5.017410 0.000000 2.923485 5.648914 5.379703 5.306668 4.745412 5.761826 3.457527 5.097380 6.672085 3.919653 2.183816 3.446790 1.093823 2.177418 4.739148 5.577935 6.861879 5.455765 6.701162 7.251201 7.360634 5.015746 2.500242 4.345493 0.000000 C11H11ClO2 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 0 199.56949999999995 AuxInfo=1/0/N:9,10,11,12,13,6,4,7,14,5,8,1,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1/rA:25ClOO1CCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s2s4;s5;s2s3s5;s4;s7;s7;s10;s11;s1s12s13;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3271268 0.2863119 0.2699380 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5564 LenP2D= 18946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.45D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1035.17799173443 -1035.11634543904 0.061646295389 -1035.32158989716 -0.205244458125 -1035.27028132397 0.051308573197 -1035.42130258792 -0.151021263956 -1035.44909980316 -0.027797215237 -1035.44970286234 -0.000603059182 -1035.45002292693 -0.000320064591 -1035.45005708765 -0.000034160721 -1035.45005943025 -0.000002342600 -1035.45015396503 -0.000094534779 -1035.45015407107 -0.000000106038 -1035.45015398468 0.000000086392 -1035.45015414682 -0.000000162146 -1035.45015416734 -0.000000020514 -1035.45015416776 -0.000000000424 -1035.45015416775 0.000000000015 -1035.45015416778 -0.000000000038 -1035.45015417 18 1.031355154542e+03 -4.296281742218e+03 1.298340386387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 2.80D+02 8.82D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 7.12D+01 1.44D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 4.79D-01 1.20D-01. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 5.14D-04 3.40D-03. 55 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 9.66D-08 2.54D-05. 6 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 1.76D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 2.96D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.772 -2.694 100.922 2.898 11.855 104.542 294.829 -0.462 178.206 7.646 32.898 207.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.500S 2017-10-13T04:18:43.000+02:00 -100.70790 -18.81203 -18.76499 -10.03368 -9.97611 -9.97069 -9.94367 -9.93990 -9.93954 -9.93079 -9.93070 -9.92900 -9.92859 -9.91120 -9.18692 -7.01268 -6.99896 -6.99860 -1.01198 -0.94625 -0.81990 -0.78336 -0.75424 -0.70447 -0.70095 -0.65789 -0.64087 -0.57860 -0.56174 -0.54516 -0.51359 -0.48328 -0.46212 -0.44695 -0.43127 -0.42247 -0.41547 -0.40008 -0.39752 -0.38347 -0.38161 -0.36850 -0.35932 -0.35086 -0.34270 -0.33113 -0.32327 -0.31097 -0.30479 -0.29180 -0.27373 -0.25810 -0.24916 -0.23579 -0.22195 -0.06226 -0.06072 -0.04974 -0.01956 0.02733 0.06615 0.06897 0.07696 0.08681 0.09153 0.10479 0.11608 0.12297 0.12623 0.13492 0.14266 0.14588 0.15848 0.16729 0.16955 0.19103 0.19953 0.20951 0.21496 0.22679 0.25584 0.26048 0.26552 0.27201 0.28093 0.28812 0.29452 0.30400 0.31219 0.31909 0.32554 0.33480 0.34132 0.34802 0.35927 0.36958 0.37369 0.38720 0.39106 0.39835 0.40689 0.41167 0.42036 0.42983 0.43431 0.44487 0.46937 0.47883 0.50414 0.50708 0.52294 0.54748 0.57894 0.58491 0.60801 0.62284 0.65141 0.67861 0.68511 0.70410 0.73295 0.76250 0.76500 0.78686 0.79090 0.84323 0.85272 0.87937 0.88414 0.89772 0.91179 0.93296 0.95385 0.97369 0.98238 0.99585 1.03012 1.05123 1.07197 1.07745 1.09512 1.12401 1.13904 1.16849 1.22476 1.23515 1.34167 1.36715 1.37523 1.45716 1.66371 1.73763 5.87022 5.90118 5.90544 8.79868 22.26943 22.42916 22.48050 22.50468 22.55436 22.57960 22.60834 22.64681 22.66845 22.69227 22.76127 41.49053 41.54689 217.69981 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H -0.052917 -0.198316 -0.187168 -0.103166 -0.427385 -0.341848 0.545501 0.171929 -0.742728 -0.437062 -0.353210 -0.197335 -0.216971 -0.115846 0.262513 0.254489 0.236871 0.229435 0.230549 0.225747 0.226846 0.236609 0.240191 0.257101 0.256171 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 C C C C C C C C C C C -0.052917 -0.198316 -0.187168 0.159346 -0.172896 0.124458 0.545501 0.171929 -0.059586 -0.200453 -0.113019 0.059766 0.039200 -0.115846 0.00000 -6.30834727e-01 1.88498822e+00 -7.99902689e-01 1.77772171e+02 -2.69385302e+00 1.00921864e+02 2.89832559e+00 1.18545612e+01 1.04541808e+02 -66.6400 -14.1440 -6.5846 -4.0632 -0.0020 -0.0016 0.0013 10.2279 54.2339 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 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 -66.5807 8.9723 54.1459 77.8113 123.1548 153.7696 212.8448 256.5503 258.2270 323.6545 336.3496 359.9859 406.6732 436.3092 476.7844 515.9211 563.2786 616.7362 627.0938 669.7216 696.3430 717.6073 811.6391 819.2363 828.8211 848.2685 873.7684 926.8328 943.8468 950.5930 964.4138 969.6171 1001.2016 1041.7856 1074.2663 1100.1808 1105.6168 1116.1347 1139.1632 1187.9015 1192.3309 1203.9141 1233.2897 1252.9661 1289.0435 1304.4868 1328.0900 1347.4836 1378.8512 1396.9181 1401.8172 1473.6327 1478.2554 1479.2860 1485.6975 1587.8668 1601.8310 1696.9273 2976.7112 3018.5688 3022.6088 3031.5222 3075.4659 3077.2974 3090.7533 3126.9036 3132.6840 3169.0556 3172.2168 2.5870 4.0742 7.1111 8.6687 6.3035 5.4634 7.2438 2.6559 1.1893 5.1667 3.9953 3.8395 2.8804 4.4139 5.0671 3.5897 5.1195 6.0268 6.8940 6.6710 6.4854 3.6690 1.9576 2.9618 1.2610 4.4746 2.5844 1.2775 2.0885 1.7071 1.4372 3.0777 4.1705 2.8484 2.7170 2.1370 2.9693 1.6121 1.9563 1.1317 1.1520 1.8650 1.3545 1.4105 1.4370 1.4050 1.3859 1.3992 6.0493 1.2312 2.4173 1.0551 2.0162 1.1419 1.0807 7.3090 6.3081 12.8058 1.0359 1.0756 1.0690 1.0836 1.1004 1.1005 1.1080 1.0902 1.0901 1.0949 1.0960 0.0068 0.0002 0.0123 0.0309 0.0563 0.0761 0.1933 0.1030 0.0467 0.3189 0.2663 0.2932 0.2807 0.4951 0.6787 0.5630 0.9570 1.3506 1.5973 1.7629 1.8528 1.1132 0.7598 1.1712 0.5104 1.8970 1.1625 0.6466 1.0962 0.9089 0.7876 1.7048 2.4631 1.8214 1.8474 1.5240 2.1385 1.1833 1.4957 0.9409 0.9650 1.5926 1.2138 1.3047 1.4069 1.4086 1.4402 1.4969 6.7762 1.4155 2.7987 1.3500 2.5958 1.4722 1.4054 10.8577 9.5363 21.7261 5.4078 5.7745 5.7544 5.8672 6.1322 6.1399 6.2364 6.2806 6.3028 6.4788 6.4982 2.4355 0.5725 2.2870 2.9899 0.3608 1.6927 0.5313 0.7281 0.0847 0.3668 1.2664 4.7301 0.0182 11.6618 2.6224 19.3341 20.7512 0.3823 0.4208 2.3534 9.2020 3.1613 31.9998 8.9741 0.0924 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