Gaussian 09 GINC-KIMIK2031 CBGUSER 000213323 EM64L-G09RevD.01 17-Nov-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 237.5975999999999 0 1 AuxInfo=1/0/N:11,12,8,9,16,15,10,5,6,14,13,7,17,1,4,2,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29ClOO1NC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s5;s6;s1s7;s10;s13;s14s15;s2s3s14;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7485.inp" -scrdir="/scratch/" chk=000213323.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 000213323 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 R29 R30 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 13 17 29 17 5 6 7 8 11 9 12 10 13 9 18 19 14 20 21 22 23 24 25 26 15 16 17 16 27 28 1.7116 1.3792 0.9967 1.2091 1.422 1.4213 1.4303 1.3871 1.4767 1.3875 1.4767 1.4038 1.4111 1.4329 1.0706 1.0705 1.4021 1.0972 1.101 1.1002 1.1002 1.1008 1.0993 1.1015 1.3978 1.4034 1.4805 1.3957 1.0922 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 6 4 4 8 4 4 9 4 4 10 5 5 9 6 6 8 7 7 14 5 5 5 21 21 22 6 6 6 24 24 25 1 1 7 10 10 16 13 13 16 14 14 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 6 7 7 8 11 11 9 12 12 10 13 13 9 18 18 8 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 15 15 16 17 17 16 27 27 15 28 28 3 14 14 112.0943 108.7692 125.3262 125.9035 107.1636 122.3188 130.5159 107.1457 122.5326 130.3189 119.8079 121.0433 119.1476 108.4444 126.5428 125.0128 108.4767 126.5084 125.0149 119.5937 120.2332 120.173 110.936 112.0676 111.9788 106.9506 106.9533 107.6715 110.9364 112.4589 111.5383 107.0061 106.9828 107.6387 119.9737 118.9899 121.0352 120.8175 117.9499 121.2326 119.5855 120.0832 120.3305 119.8163 119.6868 120.4969 119.4139 111.3385 129.2476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 4 8 8 8 4 4 12 12 4 4 4 9 9 9 4 4 13 13 4 4 10 10 5 5 18 18 7 7 20 20 1 1 7 7 10 10 17 17 10 10 16 16 13 13 27 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 3 14 8 11 8 11 9 12 9 12 10 13 10 13 9 18 9 18 21 22 23 21 22 23 8 19 8 19 24 25 26 24 25 26 14 20 14 20 1 15 1 15 6 19 6 19 16 17 16 17 16 27 16 27 15 28 15 28 2 3 2 3 14 28 14 28 -0.0943 179.994 0.0722 179.6602 179.7038 -0.7082 0.0363 179.4843 -179.5926 -0.1446 -71.2423 108.3598 108.3271 -72.0708 -0.1502 179.8491 -179.6922 0.3071 -173.2704 -53.8028 67.318 6.2118 125.6794 -113.1998 -0.1281 179.85 -179.5178 0.4603 -165.2277 -45.4259 75.6149 14.0805 133.8824 -105.0769 179.7825 -0.3638 0.1728 -179.9735 -0.6882 179.7178 178.9164 -0.6775 0.1764 -179.8022 -179.8229 0.1985 0.3644 -179.6699 -179.4893 0.4763 -178.9597 0.7065 0.6382 -179.6956 -0.4077 179.6717 179.6278 -0.2928 -177.5541 2.5452 2.4114 -177.4893 -0.0932 179.8267 -179.7586 0.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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= 8515 NPrTT= 43170 LenC2= 7734 LenP2D= 25513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.06D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00986 0.01070 0.01242 0.01353 0.01510 0.01549 0.01739 0.01787 0.01891 0.01965 0.02001 0.02029 0.02045 0.02053 0.02094 0.02109 0.02133 0.02563 0.03416 0.03956 0.05963 0.07135 0.07159 0.07538 0.07541 0.14095 0.15714 0.15995 0.16000 0.16000 0.16000 0.16001 0.16004 0.16029 0.16055 0.16124 0.16322 0.18888 0.22672 0.22825 0.23432 0.24666 0.24943 0.24976 0.24991 0.25010 0.25050 0.25772 0.25881 0.27637 0.29258 0.33542 0.33584 0.33633 0.33654 0.33693 0.33766 0.33999 0.34244 0.34321 0.34855 0.34953 0.35999 0.37158 0.37360 0.38226 0.40220 0.40818 0.41303 0.41589 0.42667 0.44333 0.45078 0.45237 0.46084 0.47556 0.47936 0.48291 0.50674 0.90548 RFO step: Lambda=-4.04057988D-07. 1 2 3 0.00163728 0.00000312 0.00000000 0.00000291 0.00000014 0.00000014 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 R29 R30 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 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 3.42346 2.65207 1.87933 2.36937 2.67855 2.67793 2.70332 2.64002 2.83974 2.63984 2.83873 2.66829 2.68485 2.72556 2.05840 2.05841 2.67596 2.06879 2.08338 2.09294 2.09259 2.08350 2.09252 2.09279 2.66546 2.67972 2.81133 2.66109 2.06641 2.06519 1.90107 1.91741 2.17897 2.18635 1.86342 2.13548 2.28396 1.86331 2.13636 2.28341 2.09409 2.13149 2.05757 1.89003 2.17968 2.21347 1.89058 2.17907 2.21353 2.11276 2.08491 2.08549 1.90505 1.95837 1.96933 1.87859 1.87588 1.87271 1.90588 1.96182 1.96164 1.87794 1.87668 1.87616 2.09078 2.06638 2.12594 2.09353 2.05987 2.12978 2.08532 2.08973 2.10809 2.09115 2.08689 2.10513 2.12718 1.96097 2.19504 -0.00046 -3.14156 0.00434 3.12106 3.11514 -0.05134 -0.00002 3.12847 -3.11065 0.01784 -1.32570 1.80742 1.78041 -1.36966 -0.00685 3.12946 -3.12065 0.01565 -3.09370 -1.01291 1.10517 0.01639 2.09718 -2.06793 -0.00422 3.13516 -3.13119 0.00819 -3.03956 -0.95686 1.16262 0.08545 2.16815 -1.99555 3.13674 -0.01260 0.00327 3.13712 -0.01927 3.13678 3.11401 -0.01312 0.00702 -3.13230 -3.12916 0.01470 0.00707 -3.13940 -3.12678 0.00994 -3.11491 0.01662 0.01242 -3.13924 -0.00789 3.13720 3.13878 0.00068 -3.13109 0.01103 0.00552 -3.13555 -0.00166 3.13640 -3.13308 0.00498 -0.00007 0.00007 0.00003 0.00021 -0.00002 -0.00005 0.00002 0.00000 0.00003 0.00001 0.00003 -0.00007 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00014 -0.00006 0.00001 0.00001 -0.00007 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00007 0.00002 0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00001 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00009 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00021 -0.00001 -0.00002 0.00008 -0.00002 -0.00002 -0.00003 0.00000 0.00008 -0.00001 0.00007 0.00002 0.00000 0.00007 0.00003 0.00004 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00015 0.00012 0.00001 -0.00014 -0.00009 0.00001 0.00008 -0.00007 -0.00003 0.00010 0.00005 -0.00004 -0.00001 0.00003 -0.00007 0.00003 0.00000 -0.00006 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00006 0.00004 0.00000 -0.00004 -0.00002 -0.00006 0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00019 -0.00012 -0.00008 0.00024 -0.00030 -0.00033 -0.00022 -0.00041 -0.00031 -0.00015 0.00010 -0.00006 0.00018 -0.00077 -0.00050 -0.00086 -0.00059 0.00066 0.00011 0.00054 0.00000 -0.00185 -0.00183 -0.00185 -0.00172 -0.00170 -0.00172 0.00055 0.00030 0.00028 0.00002 -0.00352 -0.00351 -0.00346 -0.00321 -0.00321 -0.00315 0.00014 0.00030 -0.00012 0.00005 0.00052 -0.00026 0.00079 0.00000 -0.00077 -0.00051 -0.00021 0.00005 0.00010 0.00010 -0.00007 -0.00007 -0.00064 -0.00050 0.00013 0.00027 0.00004 -0.00010 0.00005 -0.00010 0.00008 -0.00048 0.00008 -0.00049 -0.00016 -0.00001 -0.00029 -0.00014 -0.00045 0.00037 0.00012 0.00026 -0.00005 -0.00012 0.00021 0.00007 0.00010 0.00009 0.00012 -0.00018 0.00012 -0.00007 0.00002 0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00009 0.00010 0.00004 -0.00022 -0.00016 0.00007 0.00000 -0.00021 -0.00013 0.00001 0.00016 0.00013 0.00008 -0.00022 0.00013 0.00009 -0.00025 -0.00008 -0.00011 0.00019 -0.00007 0.00006 0.00000 -0.00005 0.00006 -0.00001 0.00010 -0.00019 0.00008 -0.00023 -0.00008 -0.00009 0.00018 0.00019 0.00005 -0.00016 -0.00021 -0.00001 0.00013 0.00021 0.00007 0.00031 0.00008 -0.00040 -0.00019 0.00007 0.00012 0.00028 -0.00018 -0.00009 0.00002 0.00016 -0.00019 -0.00042 0.00026 0.00017 0.00005 0.00041 -0.00081 -0.00092 0.00036 0.00025 -0.00013 -0.00139 -0.00130 -0.00256 0.00063 0.00010 0.00197 0.00144 0.00141 0.00044 0.00152 0.00056 -0.00063 -0.00060 -0.00066 -0.00076 -0.00073 -0.00079 0.00100 -0.00024 0.00240 0.00116 0.00074 0.00067 0.00060 -0.00085 -0.00092 -0.00099 -0.00025 -0.00056 0.00026 -0.00005 -0.00113 0.00040 -0.00165 -0.00012 -0.00153 -0.00026 -0.00054 0.00073 -0.00010 0.00005 0.00021 0.00036 0.00134 0.00110 -0.00017 -0.00041 -0.00019 0.00006 -0.00035 -0.00010 0.00069 0.00107 0.00085 0.00123 0.00032 0.00006 0.00057 0.00031 -0.00024 0.00036 0.00009 0.00034 -0.00007 -0.00015 0.00018 0.00007 0.00018 0.00008 0.00020 -0.00016 0.00012 0.00000 0.00006 0.00005 0.00007 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00007 0.00011 0.00005 -0.00024 -0.00012 0.00007 0.00001 -0.00036 -0.00001 0.00002 0.00003 0.00005 0.00009 -0.00014 0.00007 0.00006 -0.00014 -0.00004 -0.00015 0.00019 -0.00004 -0.00001 0.00004 -0.00005 0.00000 0.00004 0.00009 -0.00018 0.00009 -0.00023 -0.00005 -0.00011 0.00018 0.00020 0.00003 -0.00022 -0.00015 0.00003 0.00014 0.00017 0.00005 0.00024 0.00012 -0.00037 -0.00018 0.00006 0.00012 0.00024 -0.00018 -0.00006 0.00002 0.00015 -0.00017 -0.00023 0.00014 0.00009 0.00029 0.00011 -0.00113 -0.00114 -0.00005 -0.00006 -0.00028 -0.00129 -0.00136 -0.00238 -0.00014 -0.00040 0.00111 0.00085 0.00207 0.00056 0.00207 0.00056 -0.00248 -0.00243 -0.00251 -0.00248 -0.00243 -0.00251 0.00155 0.00005 0.00268 0.00118 -0.00278 -0.00284 -0.00286 -0.00406 -0.00413 -0.00415 -0.00011 -0.00025 0.00014 0.00000 -0.00061 0.00013 -0.00087 -0.00012 -0.00229 -0.00076 -0.00074 0.00079 0.00000 0.00015 0.00014 0.00029 0.00070 0.00059 -0.00003 -0.00014 -0.00015 -0.00004 -0.00031 -0.00019 0.00078 0.00059 0.00093 0.00074 0.00017 0.00005 0.00028 0.00017 3.42322 2.65243 1.87942 2.36971 2.67848 2.67778 2.70351 2.64009 2.83992 2.63991 2.83893 2.66813 2.68497 2.72556 2.05846 2.05846 2.67604 2.06879 2.08336 2.09296 2.09255 2.08349 2.09256 2.09272 2.66557 2.67977 2.81110 2.66097 2.06648 2.06520 1.90070 1.91740 2.17899 2.18638 1.86346 2.13557 2.28382 1.86338 2.13642 2.28327 2.09405 2.13134 2.05776 1.88999 2.17967 2.21351 1.89053 2.17907 2.21358 2.11286 2.08472 2.08558 1.90483 1.95832 1.96923 1.87877 1.87608 1.87274 1.90567 1.96167 1.96167 1.87808 1.87684 1.87621 2.09102 2.06650 2.12557 2.09335 2.05993 2.12990 2.08557 2.08955 2.10803 2.09118 2.08704 2.10496 2.12695 1.96111 2.19512 -0.00017 -3.14144 0.00321 3.11992 3.11508 -0.05140 -0.00029 3.12718 -3.11201 0.01546 -1.32584 1.80702 1.78152 -1.36881 -0.00479 3.13001 -3.11859 0.01621 -3.09618 -1.01534 1.10266 0.01391 2.09475 -2.07044 -0.00267 3.13522 -3.12851 0.00937 -3.04234 -0.95971 1.15976 0.08139 2.16402 -1.99970 3.13663 -0.01285 0.00340 3.13712 -0.01988 3.13692 3.11315 -0.01324 0.00473 -3.13307 -3.12990 0.01549 0.00707 -3.13925 -3.12664 0.01022 -3.11420 0.01721 0.01238 -3.13938 -0.00805 3.13715 3.13847 0.00049 -3.13031 0.01162 0.00645 -3.13481 -0.00149 3.13645 -3.13280 0.00515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000032 0.009572 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.987780e-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 R29 R30 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 13 17 29 17 5 6 7 8 11 9 12 10 13 9 18 19 14 20 21 22 23 24 25 26 15 16 17 16 27 28 1.8116 1.4034 0.9945 1.2538 1.4174 1.4171 1.4305 1.397 1.5027 1.3969 1.5022 1.412 1.4208 1.4423 1.0893 1.0893 1.4161 1.0948 1.1025 1.1075 1.1074 1.1025 1.1073 1.1075 1.4105 1.418 1.4877 1.4082 1.0935 1.0929 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 17 5 5 6 4 4 8 4 4 9 4 4 10 5 5 9 6 6 8 7 7 14 5 5 5 21 21 22 6 6 6 24 24 25 1 1 7 10 10 16 13 13 16 14 14 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 6 7 7 8 11 11 9 12 12 10 13 13 9 18 18 8 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 15 15 16 17 17 16 27 27 15 28 28 3 14 14 108.9231 109.8595 124.846 125.2688 106.7658 122.3541 130.8611 106.7601 122.4046 130.83 119.9825 122.1256 117.8902 108.2905 124.8863 126.8224 108.3224 124.8514 126.826 121.0525 119.4563 119.4898 109.1516 112.2064 112.8344 107.6355 107.4802 107.2982 109.1991 112.4039 112.3938 107.5982 107.5256 107.4958 119.7926 118.395 121.8073 119.9503 118.0216 122.0275 119.4801 119.7326 120.7848 119.8142 119.5702 120.6153 121.8782 112.3555 125.7663 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 29 29 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 4 8 8 8 4 4 12 12 4 4 4 9 9 9 4 4 13 13 4 4 10 10 5 5 18 18 7 7 20 20 1 1 7 7 10 10 17 17 10 10 16 16 13 13 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 3 14 8 11 8 11 9 12 9 12 10 13 10 13 9 18 9 18 21 22 23 21 22 23 8 19 8 19 24 25 26 24 25 26 14 20 14 20 1 15 1 15 6 19 6 19 16 17 16 17 16 27 16 27 15 28 15 28 2 3 2 3 14 28 14 -0.0264 -179.9979 0.2488 178.8233 178.4842 -2.9414 -0.0009 179.2483 -178.2271 1.0221 -75.957 103.5574 102.01 -78.4755 -0.3926 179.3046 -178.8003 0.8969 -177.2561 -58.0353 63.3214 0.9391 120.1598 -118.4834 -0.2416 179.6315 -179.4039 0.4692 -174.1542 -54.8243 66.6132 4.8957 124.2256 -114.3368 179.7219 -0.7216 0.1871 179.7436 -1.1043 179.7244 178.4198 -0.7514 0.4021 -179.4679 -179.2877 0.8424 0.4051 -179.8744 -179.1513 0.5693 -178.471 0.9523 0.7114 -179.8653 -0.4523 179.748 179.8386 0.039 -179.398 0.6319 0.3164 -179.6537 -0.0951 179.7024 -179.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 0 237.5975999999999 AuxInfo=1/0/N:11,12,8,9,16,15,10,5,6,14,13,7,17,1,4,2,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29ClOO1NC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s5;s6;s1s7;s10;s13;s14s15;s2s3s14;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.621311 0.000000 6.791932 2.236567 0.000000 3.014851 6.072949 5.233093 0.000000 3.903236 6.814430 5.723992 1.422008 0.000000 3.383096 7.060590 6.199693 1.421316 2.311464 0.000000 2.708135 4.786803 4.319707 1.430350 2.533813 2.539764 0.000000 4.597688 8.054298 6.840092 2.260585 1.387083 2.288749 3.643986 0.000000 4.336049 8.183964 7.091203 2.260069 2.287978 1.387464 3.646423 1.432894 0.000000 4.004864 3.651147 2.918727 2.452143 3.259758 3.530260 1.403847 4.432473 4.558370 0.000000 4.513481 6.532753 5.452453 2.539324 1.476723 3.721534 3.039695 2.601183 3.741496 3.409905 0.000000 3.495093 7.080413 6.484682 2.541322 3.722920 1.476720 3.055478 3.741466 2.599461 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7.390228 7.922447 2.661431 0.000000 4.881355 4.021786 2.631475 2.683398 3.196336 3.662253 2.173888 4.247372 4.473236 1.097202 3.322929 4.240201 3.426754 2.171650 3.912832 3.432351 2.671746 5.072969 5.420335 0.000000 5.344383 7.514053 6.334096 3.445974 2.134182 4.436388 4.116248 2.773677 4.131569 4.486136 1.100967 5.854197 4.974377 5.566851 5.976725 6.232486 6.347481 2.752993 4.999519 4.292941 0.000000 4.009536 6.316873 5.599621 2.839138 2.147551 4.122197 2.972086 3.346127 4.344477 3.469527 1.100209 5.320954 3.514512 4.322603 4.373396 4.721249 5.306761 3.801782 5.358988 3.692732 1.768867 0.000000 5.126230 5.858147 4.568146 2.924959 2.146490 4.167975 3.135435 3.283696 4.323167 3.022772 1.100244 5.392965 4.210207 4.037294 4.998595 4.925665 4.646458 3.690781 5.319970 2.702558 1.768925 1.776489 0.000000 4.450238 8.004994 7.296491 3.437395 4.430020 2.134059 4.114141 4.131855 2.779758 4.926450 5.843752 1.100802 4.554562 5.934298 5.629169 6.240645 7.004842 5.001214 2.766338 5.070869 6.544294 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74382 1.22403 0.97470 1.00907 1.09305 0.91793 1.79200 1.79533 1.80148 0.22741 0.22729 0.22730 0.79535 0.83641 0.90820 0.68441 0.75188 0.93152 1.13229 0.85946 0.94729 0.88137 0.99225 1.21131 1.26579 0.21096 0.43204 0.51669 1.13244 0.85922 0.97229 0.83894 1.31001 1.07602 1.02551 0.45016 0.19470 0.35733 1.15915 0.83102 0.81746 0.76976 0.98144 1.12962 0.98556 0.13613 0.39037 0.14743 1.17435 0.81420 0.75929 0.27019 0.88571 0.85252 0.83699 -0.01097 0.17442 -0.10766 1.17435 0.81420 0.75981 0.27059 0.86190 0.86674 0.84492 -0.02659 0.18052 -0.10584 1.17431 0.81396 0.75927 0.30463 0.85397 0.90743 0.83627 -0.07801 -0.33260 0.18368 1.17430 0.81421 0.74618 0.51369 0.90649 0.83945 0.90543 0.15081 0.26742 0.10558 1.17430 0.81421 0.74592 0.51312 0.91183 0.83757 0.90278 0.17166 0.25089 0.09815 1.17437 0.81387 0.75428 0.58387 0.91746 0.95686 0.74657 0.11697 0.24455 0.21042 1.17413 0.81432 0.72269 0.71200 0.93367 0.93231 0.89193 0.22637 0.22554 0.17322 1.17413 0.81432 0.72228 0.71086 0.93481 0.93523 0.88910 0.24028 0.21912 0.17058 1.17438 0.81378 0.75058 0.69302 0.88027 0.89208 0.82646 0.06028 0.05893 0.25370 1.17429 0.81394 0.75545 0.42073 0.90974 0.91544 0.81379 -0.11616 -0.19984 0.22721 1.17434 0.81403 0.75229 0.51458 0.90346 0.95192 0.77861 -0.07432 0.15754 0.22309 1.17438 0.81398 0.75493 0.57791 0.96421 0.91396 0.73984 0.15043 0.03932 0.20488 1.17454 0.81382 0.80779 0.18840 0.85291 0.88426 0.74831 0.12248 0.13400 0.16376 0.52276 0.22076 0.52279 0.22045 0.50577 0.19066 0.50931 0.24603 0.51076 0.25518 0.51222 0.24948 0.50956 0.24651 0.51118 0.25613 0.50957 0.25172 0.51188 0.22677 0.50875 0.20412 0.46838 0.14370 -2.3470 -1.7993 0.2414 2.9671 -96.5959 -109.6623 -101.2280 5.2381 0.0941 -0.4985 5.8995 -7.1669 1.2674 5.2381 0.0941 -0.4985 -124.2988 17.5774 -10.5176 -11.2558 31.4621 -4.7040 4.9528 23.5535 2.3915 -4.7073 -3111.4621 -1378.9509 -844.4299 -30.2024 -57.5923 98.0318 148.8472 -114.2042 148.9410 -877.8899 -736.9770 -377.6873 42.8760 -63.3483 20.4825 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 0 237.5975999999999 AuxInfo=1/0/N:11,12,8,9,16,15,10,5,6,14,13,7,17,1,4,2,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29ClOO1NC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s5;s6;s1s7;s10;s13;s14s15;s2s3s14;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.792116 0.000000 6.892556 2.323830 0.000000 3.102765 6.140778 5.191284 0.000000 3.905837 6.887501 5.722916 1.417427 0.000000 3.548414 7.078856 6.062045 1.417098 2.319912 0.000000 2.803259 4.864334 4.306809 1.430536 2.524412 2.528967 0.000000 4.641156 8.112813 6.788156 2.259033 1.397036 2.301840 3.642163 0.000000 4.462438 8.212573 6.965517 2.258608 2.301453 1.396942 3.643809 1.442306 0.000000 4.103720 3.702800 2.895189 2.461506 3.292071 3.485958 1.411997 4.447169 4.536272 0.000000 4.430010 6.640374 5.566710 2.558714 1.502725 3.751979 3.041122 2.637577 3.782046 3.496646 0.000000 3.743068 7.054440 6.281966 2.558578 3.751890 1.502191 3.049853 3.781810 2.636676 3.874799 5.095042 0.000000 1.811619 5.026866 5.107843 2.495321 3.526024 3.355003 1.420763 4.601095 4.522079 2.426755 3.880632 3.546625 0.000000 4.618519 2.402299 2.442487 3.765326 4.606672 4.755376 2.462053 5.824881 5.897197 1.416058 4.575453 4.888022 2.807362 0.000000 2.775212 4.183350 4.885649 3.789994 4.781596 4.657493 2.473973 5.944936 5.884188 2.825165 4.884965 4.625415 1.410501 2.445298 0.000000 4.091409 2.775171 3.709782 4.282899 5.221374 5.232966 2.852432 6.460394 6.465864 2.453790 5.176585 5.202457 2.434636 1.418044 1.408186 0.000000 6.105602 1.403413 1.253816 4.949226 5.645924 5.888835 3.801280 6.823828 6.947905 2.489557 5.484182 6.001706 4.294359 1.487694 3.823225 2.541978 0.000000 5.525763 8.982621 7.557070 3.311343 2.208825 3.354690 4.649221 1.089259 2.269340 5.382349 3.013018 4.803382 5.585668 6.750429 6.915930 7.418397 7.678281 0.000000 5.244399 9.150162 7.852559 3.310801 3.354403 2.208398 4.651589 2.269378 1.089263 5.519325 4.803864 3.011372 5.463975 6.866590 6.818260 7.427238 7.883196 2.748060 0.000000 4.973273 4.056466 2.572365 2.680564 3.249241 3.576897 2.170841 4.259396 4.416575 1.094758 3.480163 4.104349 3.423091 2.174853 3.919850 3.442430 2.678276 5.107392 5.350565 0.000000 5.279863 7.613541 6.422377 3.448100 2.135572 4.447482 4.115670 2.778487 4.145098 4.552598 1.102475 5.885888 4.931340 5.634011 5.953394 6.257337 6.450457 2.729368 5.047638 4.409775 0.000000 3.878125 6.558224 5.866658 2.892534 2.177809 4.164158 3.046167 3.360844 4.374483 3.664155 1.107534 5.382610 3.481351 4.517051 4.379126 4.828653 5.560962 3.782167 5.409901 3.949277 1.783797 0.000000 5.013583 5.883921 4.663469 2.935876 2.185390 4.203491 3.086710 3.359849 4.392363 3.064162 1.107350 5.428617 4.072755 4.034134 4.858924 4.841361 4.706375 3.765920 5.423109 2.872575 1.781878 1.783872 0.000000 4.621973 8.032949 7.150232 3.446804 4.446646 2.135763 4.120498 4.145516 2.779598 4.894262 5.885034 1.102541 4.626262 5.929766 5.702648 6.278634 6.965202 5.048151 2.731050 4.993884 6.561326 6.255682 6.267852 0.000000 4.262799 6.294260 5.501923 2.875798 4.159584 2.179606 2.995216 4.387380 3.381470 3.433152 5.372322 1.107316 3.608847 4.312251 4.449535 4.752795 5.264403 5.427921 3.814588 3.599591 6.244982 5.702471 5.484804 1.783249 0.000000 3.051761 7.131507 6.709284 2.951036 4.205885 2.179590 3.157376 4.375364 3.332991 4.163164 5.437055 1.107458 3.179296 4.978261 4.179098 4.981922 6.228594 5.400009 3.724898 4.645962 6.278198 5.504645 5.848081 1.782536 1.786044 0.000000 2.887179 4.837383 5.852592 4.664926 5.627514 5.435406 3.457072 6.743339 6.646150 3.918520 5.703675 5.296043 2.171440 3.442701 1.093500 2.180589 4.718224 7.694353 7.534902 5.013240 6.728447 5.056598 5.772277 6.324270 5.208433 4.658180 0.000000 4.953275 2.414212 4.016677 5.375619 6.290458 6.303974 3.945213 7.546458 7.553090 3.440920 6.149682 6.180088 3.430969 2.175937 2.178253 1.092851 2.763842 8.493287 8.504228 4.339713 7.208361 5.746068 5.748085 7.234733 5.666204 5.904228 2.524418 0.000000 7.754267 0.994498 2.391301 6.903271 7.583333 7.819813 5.698448 8.779051 8.904654 4.441925 7.293809 7.805442 5.972818 3.258683 5.174159 3.766405 1.965664 9.609481 9.822729 4.604078 8.213362 7.290194 6.446989 8.741913 6.986014 7.961401 5.827807 3.375655 0.000000 0.6287272 0.2897033 0.2439516 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= 196 196 196 197 197 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 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= 8515 NPrTT= 43170 LenC2= 7726 LenP2D= 25417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1166.46059725433 -1166.46195017866 -0.001352924335 -1166.72343806865 -0.261487889994 -1166.67005443355 0.053383635110 -1166.83067901121 -0.160624577669 -1166.84135148014 -0.010672468927 -1166.84326712109 -0.001915640946 -1166.84351073195 -0.000243610858 -1166.84351725045 -0.000006518502 -1166.84367590607 -0.000158655622 -1166.84367600111 -0.000000095038 -1166.84367617547 -0.000000174359 -1166.84367642683 -0.000000251364 -1166.84367643589 -0.000000009063 -1166.84367643742 -0.000000001523 -1166.84367643762 -0.000000000200 -1166.84367643759 0.000000000027 -1166.84367644 17 1.162920079425e+03 -5.310199595940e+03 1.695742484023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.23363129e-01 -7.07883539e-01 9.49748482e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035828537 -0.031241152 0.004719453 -0.023707661 -0.019597977 0.003472083 0.015884518 0.069215331 -0.013617027 0.007860499 0.003182112 -0.000490584 -0.000038408 -0.001191181 0.008338532 -0.001507741 0.002146133 -0.007848760 0.008747671 0.009277195 -0.000533633 -0.002470323 -0.002197041 0.005694460 -0.003711283 -0.000414111 -0.005495343 0.004685004 0.004084738 -0.001302129 -0.004274692 0.000118411 -0.011576191 -0.002106838 -0.003573962 0.012005164 -0.021637667 0.020197749 -0.003117000 -0.005512549 0.009656957 -0.002524612 -0.006446317 -0.007132828 0.001266218 -0.009983548 -0.007367154 0.001009505 -0.007395884 -0.047654540 0.009502066 0.007879646 0.004463497 -0.010333558 0.009188293 0.002468122 0.010001475 -0.000202853 -0.001932779 0.000832666 0.001998714 0.000727389 0.000952682 -0.002802846 -0.003844368 -0.001718605 -0.004655449 0.002004880 -0.002154060 0.001797296 0.001146234 -0.000658003 -0.004726373 0.001019751 0.001311782 -0.001149806 -0.003978802 0.002273016 0.000681194 -0.001236951 0.000118781 0.001710389 0.001294439 -0.000129084 0.006068479 0.000359907 0.000000708 0.069215331 0.012459838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1166.85569140209 -1166.85572159449 -0.000030192402 -1166.85580284143 -0.000081246943 -1166.85580196909 0.000000872342 -1166.85580344909 -0.000001480003 -1166.85580343543 0.000000013667 -1166.85580351398 -0.000000078550 -1166.85580352234 -0.000000008364 -1166.85580352263 -0.000000000290 -1166.85580352271 -0.000000000075 -1166.85580352268 0.000000000025 -1166.85580352 11 1.162133671254e+03 -5.279565949701e+03 1.680894872688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22400 0.97498 1.00955 1.09389 0.92300 1.79112 1.79424 1.80187 0.22797 0.22779 0.22765 0.77795 0.81729 0.90878 0.71968 0.77513 0.95734 1.13236 0.85939 0.95226 0.89245 0.99126 1.18779 1.26779 0.22118 0.41795 0.51759 1.13254 0.85915 0.97657 0.85928 1.30287 1.04920 1.02001 0.45971 0.20709 0.37442 1.15915 0.83102 0.81812 0.76800 0.98286 1.12963 0.98699 0.14017 0.38461 0.13977 1.17438 0.81422 0.75876 0.29038 0.87933 0.85192 0.83032 -0.00642 0.17456 -0.10223 1.17438 0.81422 0.75933 0.28954 0.86215 0.86307 0.83523 -0.01076 0.17499 -0.10251 1.17432 0.81397 0.75918 0.32627 0.85659 0.90276 0.82897 -0.08589 -0.32390 0.19347 1.17433 0.81424 0.74513 0.52641 0.89680 0.83815 0.89908 0.15057 0.26574 0.09597 1.17433 0.81424 0.74503 0.52617 0.90075 0.83631 0.89744 0.16616 0.25250 0.09203 1.17440 0.81388 0.75543 0.58775 0.90997 0.96157 0.73676 0.09607 0.24145 0.21196 1.17417 0.81433 0.72153 0.72182 0.92954 0.92900 0.88038 0.22558 0.22644 0.17342 1.17417 0.81433 0.72156 0.72004 0.93104 0.93003 0.87871 0.23492 0.21926 0.17229 1.17452 0.81378 0.74725 0.74060 0.84874 0.86676 0.81086 0.05256 0.02641 0.25577 1.17432 0.81397 0.75512 0.43347 0.90360 0.91020 0.80645 -0.12467 -0.19549 0.23549 1.17437 0.81405 0.75330 0.52596 0.89465 0.95436 0.77184 -0.07106 0.15283 0.22862 1.17440 0.81400 0.75551 0.58532 0.95960 0.91066 0.73406 0.15195 0.03727 0.21160 1.17463 0.81386 0.80587 0.23722 0.83597 0.87753 0.72968 0.11905 0.12276 0.17613 0.51453 0.24017 0.51453 0.24026 0.50592 0.18848 0.50891 0.24896 0.50781 0.25754 0.50922 0.25357 0.50899 0.24945 0.50816 0.26096 0.50758 0.25417 0.51017 0.22714 0.50979 0.20623 0.47111 0.13964 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 N C C C C C C C C C C C C C H H H H H H H H H H H H 0.003937 -0.440013 -0.240832 -0.340305 0.334784 0.340365 0.554250 -0.406415 -0.404962 -0.489234 -0.796208 -0.796362 -0.337238 0.287536 -0.198930 -0.334385 0.107305 0.245307 0.245209 0.305603 0.242130 0.234648 0.237208 0.241556 0.230880 0.238247 0.262685 0.283983 0.389253 0.00000 -1.04772432e+00 -6.66849395e-01 4.49670720e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6630 -1.6950 0.1143 3.1588 -96.7653 -110.6809 -101.1538 5.4417 0.2469 -0.4974 6.1014 -7.8142 1.7128 5.4417 0.2469 -0.4974 -129.4372 19.0226 -6.8450 -14.7996 36.6036 -3.6189 4.7295 25.9984 1.1960 -2.3421 -3161.9242 -1471.5090 -839.8400 -38.4132 -36.6321 116.8350 102.5778 -80.4346 101.3225 -884.0891 -737.0242 -391.0073 24.9878 -44.2560 23.3773 0 -1166.8558035 5.535E-9 6.441E-5 4.5362312,-5.80968,1.2734488,4.0457384,0.1835727,-0.3697754 C01 [X(C13H12Cl1N1O2)] -1.0477243 -0.6668494 0.0449671 @ -0.000057384 0.000032145 -0.000017256 -0.000068876 -0.000080900 0.000019120 -0.000029297 0.000206086 -0.000030806 0.000047893 0.000115658 0.000041813 -0.000017893 -0.000082522 0.000043925 -0.000046602 -0.000035102 -0.000088221 -0.000105216 0.000013422 -0.000008069 -0.000044170 0.000158067 0.000024993 0.000093379 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AuxInfo=1/0/N:11,12,8,9,16,15,10,5,6,14,13,7,17,1,4,2,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29ClOO1NC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s5;s6;s1s7;s10;s13;s14s15;s2s3s14;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213323 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:11,12,8,9,16,15,10,5,6,14,13,7,17,1,4,2,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29ClOO1NC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s5;s6;s1s7;s10;s13;s14s15;s2s3s14;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17953.inp" -scrdir="/scratch/" chk=000213323-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 000213323 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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| 0.000281 0.000083 0.053532 0.011865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.918924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1269.6816734234 202 468 202 65 65 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 0 237.5975999999999 AuxInfo=1/0/N:11,12,8,9,16,15,10,5,6,14,13,7,17,1,4,2,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29ClOO1NC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s5;s6;s1s7;s10;s13;s14s15;s2s3s14;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.792116 0.000000 6.892555 2.323830 0.000000 3.102765 6.140778 5.191284 0.000000 3.905837 6.887500 5.722915 1.417427 0.000000 3.548413 7.078856 6.062045 1.417098 2.319912 0.000000 2.803259 4.864334 4.306808 1.430536 2.524412 2.528967 0.000000 4.641156 8.112813 6.788155 2.259033 1.397036 2.301840 3.642163 0.000000 4.462438 8.212572 6.965516 2.258608 2.301453 1.396942 3.643809 1.442307 0.000000 4.103720 3.702800 2.895188 2.461506 3.292070 3.485958 1.411997 4.447168 4.536272 0.000000 4.430010 6.640374 5.566709 2.558715 1.502724 3.751979 3.041122 2.637576 3.782046 3.496645 0.000000 3.743069 7.054440 6.281966 2.558578 3.751890 1.502191 3.049852 3.781809 2.636676 3.874798 5.095041 0.000000 1.811619 5.026866 5.107843 2.495320 3.526023 3.355002 1.420763 4.601095 4.522078 2.426754 3.880631 3.546625 0.000000 4.618519 2.402299 2.442486 3.765326 4.606671 4.755375 2.462052 5.824880 5.897196 1.416058 4.575452 4.888021 2.807362 0.000000 2.775212 4.183349 4.885648 3.789993 4.781595 4.657493 2.473973 5.944936 5.884188 2.825165 4.884965 4.625416 1.410502 2.445298 0.000000 4.091409 2.775171 3.709781 4.282899 5.221373 5.232966 2.852433 6.460394 6.465864 2.453790 5.176585 5.202457 2.434636 1.418045 1.408186 0.000000 6.105601 1.403412 1.253815 4.949226 5.645923 5.888834 3.801280 6.823828 6.947904 2.489557 5.484182 6.001706 4.294359 1.487694 3.823224 2.541978 0.000000 5.525764 8.982621 7.557069 3.311343 2.208825 3.354690 4.649221 1.089259 2.269340 5.382349 3.013018 4.803382 5.585668 6.750429 6.915930 7.418397 7.678281 0.000000 5.244399 9.150161 7.852559 3.310800 3.354404 2.208398 4.651589 2.269379 1.089263 5.519324 4.803864 3.011371 5.463974 6.866589 6.818260 7.427238 7.883195 2.748060 0.000000 4.973273 4.056466 2.572364 2.680565 3.249242 3.576897 2.170841 4.259396 4.416574 1.094759 3.480163 4.104348 3.423091 2.174852 3.919850 3.442430 2.678276 5.107392 5.350565 0.000000 5.279863 7.613540 6.422376 3.448101 2.135572 4.447482 4.115670 2.778487 4.145098 4.552597 1.102476 5.885888 4.931340 5.634011 5.953394 6.257338 6.450457 2.729368 5.047638 4.409776 0.000000 3.878125 6.558224 5.866658 2.892535 2.177809 4.164158 3.046167 3.360844 4.374483 3.664154 1.107534 5.382610 3.481351 4.517051 4.379127 4.828653 5.560962 3.782167 5.409901 3.949277 1.783796 0.000000 5.013583 5.883921 4.663469 2.935877 2.185390 4.203491 3.086710 3.359848 4.392363 3.064162 1.107350 5.428617 4.072755 4.034134 4.858925 4.841362 4.706375 3.765920 5.423109 2.872576 1.781878 1.783872 0.000000 4.621974 8.032949 7.150231 3.446804 4.446647 2.135763 4.120498 4.145516 2.779598 4.894262 5.885034 1.102541 4.626261 5.929765 5.702649 6.278635 6.965202 5.048151 2.731050 4.993884 6.561326 6.255682 6.267852 0.000000 4.262798 6.294260 5.501922 2.875797 4.159583 2.179605 2.995216 4.387380 3.381469 3.433152 5.372322 1.107315 3.608846 4.312251 4.449535 4.752795 5.264403 5.427920 3.814587 3.599591 6.244982 5.702470 5.484804 1.783248 0.000000 3.051762 7.131507 6.709283 2.951035 4.205885 2.179590 3.157376 4.375364 3.332991 4.163164 5.437055 1.107458 3.179295 4.978261 4.179098 4.981922 6.228594 5.400010 3.724898 4.645962 6.278199 5.504645 5.848081 1.782536 1.786043 0.000000 2.887179 4.837384 5.852592 4.664925 5.627514 5.435405 3.457072 6.743339 6.646150 3.918520 5.703675 5.296042 2.171440 3.442702 1.093500 2.180588 4.718224 7.694353 7.534901 5.013240 6.728447 5.056599 5.772277 6.324269 5.208432 4.658179 0.000000 4.953275 2.414212 4.016676 5.375619 6.290458 6.303974 3.945213 7.546458 7.553090 3.440920 6.149682 6.180089 3.430970 2.175938 2.178253 1.092851 2.763842 8.493288 8.504228 4.339714 7.208362 5.746068 5.748086 7.234734 5.666204 5.904228 2.524418 0.000000 7.754267 0.994498 2.391301 6.903271 7.583333 7.819813 5.698449 8.779051 8.904654 4.441926 7.293809 7.805442 5.972818 3.258684 5.174159 3.766405 1.965664 9.609482 9.822728 4.604078 8.213362 7.290194 6.446990 8.741914 6.986015 7.961401 5.827807 3.375655 0.000000 C13H12ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:11,12,8,9,16,15,10,5,6,14,13,7,17,1,4,2,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29ClOO1NC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s5;s6;s1s7;s10;s13;s14s15;s2s3s14;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6287273 0.2897033 0.2439516 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= 8515 NPrTT= 43170 LenC2= 7726 LenP2D= 25417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1166.49193317463 -1166.41800675147 0.073926423166 -1166.69623649435 -0.278229742886 -1166.68141699824 0.014819496110 -1166.82795051537 -0.146533517127 -1166.85232815540 -0.024377640033 -1166.85526775961 -0.002939604209 -1166.85573310504 -0.000465345426 -1166.85575690810 -0.000023803067 -1166.85575802585 -0.000001117745 -1166.85583864381 -0.000080617958 -1166.85583894632 -0.000000302516 -1166.85583888128 0.000000065044 -1166.85583917340 -0.000000292125 -1166.85583921000 -0.000000036598 -1166.85583921229 -0.000000002295 -1166.85583921247 -0.000000000177 -1166.85583921251 -0.000000000037 -1166.85583921252 -0.000000000010 -1166.85583921 19 1.162133519114e+03 -5.279565812612e+03 1.680894780863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388073. 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= 20503 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= 9.89D-15 1.11D-09 XBig12= 4.12D+02 1.16D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 1.36D+02 3.08D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 7.33D-01 1.02D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 4.33D-04 1.95D-03. 69 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 5.15D-08 2.42D-05. 13 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 6.44D-12 3.02D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 1.44D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.605 1.773 156.679 -2.239 0.865 115.544 387.527 -1.756 327.826 -3.235 -8.927 191.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.700S 2017-11-17T06:51:56.000+01:00 -100.72368 -18.82425 -18.77894 -14.04315 -10.05295 -9.99520 -9.98115 -9.95271 -9.94469 -9.94389 -9.94242 -9.92272 -9.92249 -9.89474 -9.89328 -9.87662 -9.87622 -9.20255 -7.02846 -7.01487 -7.01377 -1.02948 -0.94909 -0.90396 -0.83236 -0.78989 -0.74163 -0.71209 -0.70114 -0.67555 -0.65107 -0.61796 -0.58731 -0.57533 -0.55965 -0.52352 -0.51080 -0.47244 -0.46074 -0.44224 -0.43361 -0.42142 -0.41752 -0.41520 -0.38777 -0.38612 -0.38125 -0.36729 -0.36644 -0.36416 -0.35998 -0.35235 -0.34151 -0.33905 -0.32373 -0.31262 -0.31055 -0.30849 -0.28919 -0.28480 -0.26176 -0.24844 -0.24674 -0.20347 -0.16700 -0.10899 -0.07462 -0.03232 -0.02114 0.00472 0.02794 0.05075 0.07529 0.08890 0.09494 0.10252 0.11647 0.12312 0.13299 0.13609 0.14601 0.14702 0.15072 0.16522 0.17115 0.17188 0.17474 0.17504 0.18057 0.19592 0.20203 0.20698 0.21171 0.21920 0.23158 0.23922 0.24761 0.25391 0.26309 0.26454 0.27195 0.29603 0.30895 0.31374 0.32991 0.33770 0.34235 0.34602 0.35277 0.35672 0.36861 0.37011 0.37705 0.38185 0.39238 0.40061 0.41022 0.41390 0.42077 0.43136 0.43777 0.44809 0.45027 0.45921 0.46362 0.47650 0.48212 0.49634 0.50621 0.52539 0.53962 0.57827 0.58036 0.58484 0.60083 0.62209 0.63189 0.64278 0.65437 0.65951 0.66751 0.69102 0.70668 0.72325 0.72714 0.73126 0.77887 0.79046 0.81715 0.82894 0.84404 0.86037 0.88273 0.88900 0.91046 0.93257 0.94298 0.95534 0.98297 0.98695 1.01068 1.03435 1.06181 1.07567 1.08597 1.09237 1.11156 1.11484 1.12629 1.13345 1.17029 1.20865 1.25252 1.27468 1.31306 1.33512 1.38207 1.43929 1.51083 1.57187 1.70790 5.87439 5.89391 5.90988 8.84060 22.24501 22.41545 22.45394 22.46522 22.53949 22.57231 22.60550 22.63268 22.64196 22.66782 22.68047 22.75466 22.76241 31.54878 41.44698 41.52878 217.74996 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 N C C C C C C C C C C C C C H H H H H H H H H H H H 0.004049 -0.440001 -0.240816 -0.340081 0.334733 0.340235 0.554207 -0.406444 -0.404975 -0.489248 -0.796215 -0.796233 -0.337381 0.287501 -0.198861 -0.334354 0.107283 0.245313 0.245230 0.305591 0.242131 0.234645 0.237198 0.241520 0.230842 0.238204 0.262687 0.283982 0.389258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C C C C C C C 0.004049 -0.050743 -0.240816 -0.340081 0.334733 0.340235 0.554207 -0.161132 -0.159745 -0.183657 -0.082241 -0.085667 -0.337381 0.287501 0.063827 -0.050372 0.107283 0.00000 9.89639136e-01 7.44555449e-01 -1.04524790e-01 2.16605466e+02 1.77276889e+00 1.56679407e+02 -2.23948425e+00 8.64768245e-01 1.15543684e+02 -4.6510 -0.0023 -0.0009 0.0013 7.7889 9.4384 26.4382 52.1508 58.8378 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 26.0063 52.1453 58.8250 82.4422 90.9997 123.1899 130.5811 146.9650 156.5387 207.8738 219.0688 262.5589 281.6797 294.3441 299.7244 334.5686 416.4947 430.6784 469.8310 500.1137 527.4941 545.5884 587.7999 613.5750 615.6386 626.5835 639.6402 673.4601 693.7202 736.6849 752.3968 773.0550 810.9962 837.6186 843.9804 950.4711 965.3690 969.4083 981.8420 997.5113 1028.6269 1033.1727 1036.0752 1042.0823 1049.7007 1073.3491 1140.3703 1145.3748 1218.3722 1237.1313 1247.4558 1307.5034 1325.7355 1328.4642 1370.2169 1375.9287 1403.3549 1407.3029 1429.0491 1464.9003 1465.6892 1468.3479 1473.7377 1478.3487 1545.1952 1573.3400 1583.6716 1604.8436 1646.3168 2964.5439 2966.1102 3033.0113 3035.2478 3092.0126 3093.0771 3162.1727 3166.1103 3187.6872 3202.1160 3222.5684 3533.4101 4.4099 7.9204 5.0004 6.7716 4.9984 1.5660 1.2127 4.0959 1.6176 4.6346 3.9726 4.6742 3.1118 11.5294 5.3028 4.7511 3.3965 4.6616 3.3582 7.9133 4.7952 2.3321 4.4304 2.9099 1.6754 4.5746 5.5094 6.1685 4.7130 4.7640 3.9516 1.2096 6.5646 1.3446 1.4279 1.6762 1.9238 1.5896 1.3609 4.8081 2.7537 1.6910 2.1018 1.4203 1.4565 2.3038 1.6433 1.4942 1.3980 2.8685 1.5950 3.1901 4.7574 3.0852 8.2071 3.5178 1.2261 1.2863 4.4321 1.0652 1.0591 2.4912 1.1738 1.2539 5.4503 7.6276 5.6573 6.8984 8.9764 1.0388 1.0386 1.0981 1.0981 1.0959 1.0956 1.0929 1.0895 1.0969 1.0926 1.1037 1.0643 0.0018 0.0127 0.0102 0.0271 0.0244 0.0140 0.0122 0.0521 0.0234 0.1180 0.1123 0.1898 0.1455 0.5885 0.2807 0.3133 0.3471 0.5094 0.4368 1.1661 0.7861 0.4090 0.9019 0.6455 0.3741 1.0582 1.3281 1.6484 1.3363 1.5233 1.3180 0.4259 2.5439 0.5558 0.5993 0.8922 1.0563 0.8802 0.7730 2.8188 1.7167 1.0635 1.3293 0.9087 0.9456 1.5638 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