Gaussian 09 GINC-KIMIK2029 CBGUSER 000222854 EM64L-G09RevD.01 4-Dec-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 219.60219999999993 0 1 AuxInfo=1/0/N:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11620.inp" -scrdir="/scratch/" chk=000222854.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 000222854 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 12 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 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 11 7 29 4 5 17 18 6 7 11 12 8 19 9 10 13 10 20 21 14 15 22 23 24 25 16 26 16 27 28 1.7242 1.3796 0.9864 1.5032 1.5026 1.1188 1.1106 1.3952 1.414 1.4047 1.4029 1.4076 1.0899 1.3983 1.4006 1.4948 1.3983 1.0852 1.0887 1.396 1.3981 1.0889 1.0996 1.0973 1.099 1.3981 1.0895 1.3986 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 17 3 3 6 3 3 11 4 4 8 2 2 4 6 6 10 7 7 10 8 8 9 1 1 5 5 5 15 8 8 8 23 23 24 11 11 16 12 12 16 14 14 15 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 7 7 11 12 12 8 19 19 4 9 9 10 13 13 10 20 20 9 21 21 5 14 14 15 22 22 23 24 25 24 25 25 16 26 26 16 27 27 15 28 28 111.7291 111.4619 109.9454 109.6137 109.5235 111.2118 104.8808 121.5081 120.6779 117.8139 120.942 121.0654 117.9925 121.1397 119.2787 119.579 115.8654 122.0809 122.049 119.6783 119.5469 120.7743 118.8074 120.8758 120.3165 120.5116 120.1827 119.3057 119.2639 118.6427 122.0933 120.555 119.7275 119.7175 111.0961 112.7226 111.3499 107.0125 107.3386 107.0334 118.947 120.3881 120.6649 120.4068 119.7298 119.8634 120.0052 119.8291 120.1657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 19 19 2 2 4 4 6 6 13 13 6 6 6 10 10 10 7 7 20 20 1 1 5 5 5 5 22 22 11 11 26 26 12 12 27 27 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 9 6 7 6 7 6 7 11 12 11 12 11 12 8 19 8 19 2 9 2 9 1 14 1 14 15 22 15 22 10 13 10 13 10 20 10 20 9 21 9 21 23 24 25 23 24 25 8 21 8 21 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -175.9124 4.8671 -66.0348 113.8424 172.3189 -7.8039 57.5258 -122.597 -70.7338 109.3958 51.1569 -128.7134 166.6177 -13.2526 179.9059 0.5049 0.0253 -179.3757 0.9611 -179.8181 -179.1573 0.0635 0.0968 -179.8226 179.971 0.0516 179.7526 -0.2449 -0.1214 179.881 -0.1091 -179.859 179.2902 -0.4598 179.106 -1.095 -0.0666 179.7325 0.1059 -179.8035 179.8527 -0.0567 61.8047 -178.093 -57.7835 -117.9424 2.1598 122.4693 -0.0197 179.8905 -179.8199 0.0903 -179.8865 0.1421 0.0334 -179.938 0.1074 -179.9181 -179.8951 0.0795 -0.0498 179.9663 179.9216 -0.0624 -0.0196 179.9643 -179.9941 -0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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= 8001 NPrTT= 40277 LenC2= 7361 LenP2D= 24329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.06D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00459 0.00830 0.01446 0.01539 0.01555 0.01588 0.01992 0.02066 0.02068 0.02087 0.02091 0.02092 0.02106 0.02109 0.02112 0.02119 0.02123 0.02146 0.02161 0.02439 0.02541 0.04930 0.06459 0.07176 0.07215 0.10056 0.13402 0.15649 0.15836 0.15955 0.15989 0.16000 0.16007 0.16020 0.16037 0.16043 0.16075 0.16128 0.20658 0.21472 0.22097 0.22368 0.22495 0.23231 0.24153 0.24440 0.24927 0.25161 0.25395 0.26882 0.27441 0.31715 0.32065 0.32655 0.33019 0.33669 0.33756 0.33940 0.34158 0.34897 0.34942 0.34959 0.34970 0.34989 0.35126 0.35510 0.41296 0.41712 0.41805 0.42617 0.44688 0.45225 0.45558 0.45669 0.46050 0.46318 0.47715 0.48442 0.50184 0.53731 RFO step: Lambda=-2.08328746D-08. 1 2 3 0.00178554 0.00000193 0.00000000 0.00000064 0.00000009 0.00000009 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 D67 D68 3.46260 2.67111 1.86896 2.89080 2.86603 2.09036 2.09213 2.66528 2.68645 2.67582 2.68568 2.68532 2.07200 2.66483 2.67215 2.87181 2.67212 2.07541 2.07162 2.66236 2.66780 2.07199 2.09095 2.08595 2.09095 2.67024 2.06722 2.67144 2.06955 2.06964 1.93002 2.01062 1.88421 1.89090 1.92312 1.90642 1.84072 2.16200 2.06622 2.05496 2.15078 2.10272 2.02968 2.13793 2.06867 2.07657 2.02880 2.13950 2.11488 2.06160 2.10421 2.11737 2.08844 2.09927 2.09548 2.10856 2.09059 2.08403 2.08693 2.04711 2.14914 2.12902 2.06176 2.09240 1.94359 1.94472 1.94564 1.87919 1.86758 1.87947 2.07694 2.09508 2.11116 2.09190 2.09354 2.09773 2.08968 2.08786 2.10564 -3.11258 0.03271 -0.07274 3.07349 -2.23000 0.91623 2.06786 -1.06909 -1.47853 1.66582 0.65801 -2.48082 2.67236 -0.46647 -3.13924 0.00794 -0.00226 -3.13827 0.00144 3.13939 -3.13580 0.00215 0.00535 -3.13610 -3.13889 0.00284 3.13865 -0.00371 -0.00037 3.14045 0.00082 -3.13635 3.13680 -0.00036 3.13708 -0.00507 -0.00063 3.14040 0.00080 -3.14012 3.13792 -0.00300 1.05834 -3.12633 -1.02605 -2.07867 0.01984 2.12012 -0.00088 3.14004 3.14127 -0.00099 3.13863 -0.00515 -0.00310 3.13631 -0.00177 -3.13930 3.14061 0.00308 0.00080 3.13959 -3.13858 0.00020 0.00154 -3.13722 3.13906 0.00030 -0.00002 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00007 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00007 0.00001 -0.00004 -0.00007 -0.00005 -0.00009 -0.00003 -0.00006 0.00002 -0.00001 0.00001 -0.00003 0.00004 0.00000 0.00003 0.00007 0.00007 0.00011 -0.00011 -0.00003 -0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00005 0.00005 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00007 0.00006 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00006 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00052 -0.00075 -0.00065 -0.00051 -0.00075 -0.00061 -0.00071 -0.00057 -0.00001 -0.00010 0.00007 -0.00002 0.00009 0.00001 0.00014 0.00012 0.00000 -0.00002 -0.00027 -0.00004 -0.00013 0.00009 -0.00015 -0.00004 -0.00007 0.00004 0.00010 0.00016 0.00002 0.00008 -0.00012 -0.00005 -0.00010 -0.00004 0.00017 0.00012 -0.00007 -0.00012 0.00014 0.00005 0.00008 -0.00002 -0.00010 -0.00009 -0.00010 -0.00003 -0.00003 -0.00004 -0.00006 0.00004 0.00000 0.00010 0.00007 0.00007 -0.00004 -0.00004 -0.00009 0.00002 -0.00015 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00009 0.00008 -0.00001 -0.00003 -0.00010 -0.00002 0.00000 0.00009 -0.00013 -0.00001 0.00003 -0.00003 0.00001 0.00008 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00014 -0.00001 0.00014 0.00009 -0.00008 0.00006 -0.00007 0.00001 -0.00017 0.00014 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00004 -0.00007 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00038 -0.00058 -0.00245 -0.00214 -0.00251 -0.00221 -0.00235 -0.00204 0.00088 0.00080 0.00079 0.00071 0.00083 0.00075 0.00026 0.00025 -0.00004 -0.00005 -0.00036 -0.00017 -0.00008 0.00012 -0.00011 0.00002 -0.00003 0.00010 0.00008 0.00010 0.00000 0.00002 -0.00006 0.00002 -0.00005 0.00003 0.00012 0.00002 -0.00009 -0.00018 0.00009 0.00006 0.00001 -0.00002 -0.00011 -0.00013 -0.00012 -0.00002 -0.00004 -0.00003 -0.00002 0.00001 0.00008 0.00010 0.00003 -0.00001 -0.00009 -0.00013 -0.00011 -0.00005 -0.00013 -0.00006 -0.00002 -0.00005 0.00002 -0.00001 0.00012 0.00015 0.00005 0.00008 3.46251 2.67109 1.86896 2.89089 2.86590 2.09036 2.09216 2.66524 2.68646 2.67590 2.68563 2.68532 2.07201 2.66485 2.67215 2.87182 2.67212 2.07542 2.07162 2.66235 2.66783 2.07200 2.09096 2.08596 2.09095 2.67027 2.06722 2.67141 2.06956 2.06964 1.93001 2.01060 1.88407 1.89089 1.92327 1.90651 1.84064 2.16206 2.06615 2.05496 2.15061 2.10286 2.02971 2.13793 2.06869 2.07655 2.02880 2.13951 2.11487 2.06162 2.10420 2.11736 2.08845 2.09924 2.09550 2.10854 2.09058 2.08406 2.08696 2.04715 2.14908 2.12904 2.06175 2.09240 1.94358 1.94474 1.94567 1.87918 1.86758 1.87946 2.07698 2.09511 2.11110 2.09188 2.09353 2.09776 2.08968 2.08788 2.10561 -3.11296 0.03214 -0.07519 3.07134 -2.23251 0.91402 2.06552 -1.07113 -1.47765 1.66662 0.65881 -2.48011 2.67320 -0.46572 -3.13898 0.00819 -0.00230 -3.13831 0.00108 3.13923 -3.13588 0.00227 0.00524 -3.13608 -3.13892 0.00293 3.13873 -0.00362 -0.00036 3.14047 0.00076 -3.13632 3.13675 -0.00033 3.13720 -0.00505 -0.00072 3.14021 0.00089 -3.14006 3.13793 -0.00302 1.05824 -3.12645 -1.02617 -2.07870 0.01980 2.12009 -0.00090 3.14005 3.14135 -0.00089 3.13867 -0.00515 -0.00319 3.13618 -0.00188 -3.13934 3.14048 0.00302 0.00078 3.13954 -3.13857 0.00020 0.00166 -3.13707 3.13911 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.006303 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.384049e-08 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 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 11 7 29 4 5 17 18 6 7 11 12 8 19 9 10 13 10 20 21 14 15 22 23 24 25 16 26 16 27 28 1.8323 1.4135 0.989 1.5297 1.5166 1.1062 1.1071 1.4104 1.4216 1.416 1.4212 1.421 1.0965 1.4102 1.414 1.5197 1.414 1.0983 1.0963 1.4089 1.4117 1.0965 1.1065 1.1038 1.1065 1.413 1.0939 1.4137 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 4 5 5 17 3 3 6 3 3 11 4 4 8 2 2 4 6 6 10 7 7 10 8 8 9 1 1 5 5 5 15 8 8 8 23 23 24 11 11 16 12 12 16 14 14 15 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 7 7 11 12 12 8 19 19 4 9 9 10 13 13 10 20 20 9 21 21 5 14 14 15 22 22 23 24 25 24 25 25 16 26 26 16 27 27 15 28 28 110.5817 115.2002 107.9572 108.3405 110.1867 109.2296 105.4657 123.8736 118.3856 117.7403 123.2306 120.477 116.2922 122.4946 118.5259 118.9787 116.2415 122.5842 121.1739 118.1208 120.5625 121.3162 119.6586 120.2791 120.0623 120.8117 119.7821 119.4062 119.5722 117.291 123.1368 121.9839 118.1304 119.8857 111.3597 111.4243 111.4771 107.6697 107.0043 107.6859 118.9997 120.0395 120.9607 119.8573 119.9512 120.191 119.7298 119.6254 120.6446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 19 19 2 2 4 4 6 6 13 13 6 6 6 10 10 10 7 7 20 20 1 1 5 5 5 5 22 22 11 11 26 26 12 12 27 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 9 6 7 6 7 6 7 11 12 11 12 11 12 8 19 8 19 2 9 2 9 1 14 1 14 15 22 15 22 10 13 10 13 10 20 10 20 9 21 9 21 23 24 25 23 24 25 8 21 8 21 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -178.3377 1.8742 -4.1678 176.0978 -127.7696 52.4961 118.4799 -61.2545 -84.7136 95.4446 37.7014 -142.1403 153.115 -26.7268 -179.8653 0.4547 -0.1293 -179.8094 0.0826 179.874 -179.6682 0.1232 0.3067 -179.6854 -179.8454 0.1625 179.8314 -0.2128 -0.021 179.9348 0.0467 -179.6994 179.7254 -0.0207 179.7416 -0.2906 -0.0363 179.9315 0.0457 -179.9159 179.7897 -0.1718 60.6386 -179.1254 -58.7884 -119.0992 1.1368 121.4737 -0.0506 179.9111 179.9815 -0.0568 179.8304 -0.2949 -0.1773 179.6974 -0.1012 -179.8685 179.9437 0.1765 0.046 179.8852 -179.8275 0.0117 0.088 -179.7495 179.8547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.60219999999993 AuxInfo=1/0/N:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841547 0.000000 3.027821 2.783381 0.000000 3.229844 2.367448 1.503172 0.000000 2.704413 3.787403 1.502624 2.483998 0.000000 4.252345 3.638585 2.529445 1.395174 3.123982 0.000000 3.166274 1.379573 2.535348 1.414040 3.536512 2.405633 0.000000 5.035287 4.161559 3.826495 2.441084 4.422235 1.407584 2.783244 0.000000 4.150264 2.430589 3.832042 2.460362 4.725337 2.807478 1.398345 2.430090 0.000000 4.984622 3.687652 4.325679 2.822613 5.075018 2.427969 2.407271 1.400552 1.398287 0.000000 1.724160 3.856017 2.530161 3.161691 1.404724 3.887611 3.801849 4.959360 4.891198 5.377005 0.000000 3.995999 5.125417 2.530092 3.496645 1.402855 3.710726 4.745703 5.037860 5.848585 5.958631 2.406471 0.000000 6.317914 5.655900 5.036071 3.799698 5.442052 2.508144 4.277954 1.494775 3.802920 2.517582 6.026801 5.757519 0.000000 2.688670 5.195688 3.824734 4.443214 2.450658 4.939557 5.113368 5.942026 6.087150 6.444844 1.395978 2.805407 6.817387 0.000000 4.497289 6.196875 3.814692 4.681562 2.432483 4.793669 5.848105 6.003037 6.880561 6.936446 2.773174 1.398133 6.574529 2.422070 0.000000 3.986706 6.228869 4.321767 5.068628 2.819181 5.320028 6.003378 6.404111 6.985530 7.152176 2.406793 2.426994 7.063447 1.398088 1.398604 0.000000 2.806059 2.275499 1.118834 2.158407 2.152522 3.439973 2.616006 4.597118 4.012289 4.814738 2.779143 3.301999 5.926564 4.117172 4.480428 4.808021 0.000000 4.116217 3.564239 1.110608 2.147966 2.167705 2.821295 3.269706 4.155337 4.475959 4.819447 3.442434 2.646163 5.205057 4.610170 4.037189 4.840183 1.767329 0.000000 4.760642 4.514070 2.733905 2.149830 3.024640 1.089915 3.397580 2.164206 3.897328 3.413256 3.992536 3.178538 2.705794 4.869411 4.214984 4.956784 3.806426 2.754154 0.000000 4.591043 2.698505 4.700509 3.443383 5.602100 3.892670 2.165759 3.413890 1.085201 2.159811 5.613777 6.804540 4.675676 6.791129 7.806743 7.803514 4.685045 5.377273 4.982511 0.000000 5.886424 4.575648 5.414371 3.911320 6.128889 3.417353 3.393401 2.163341 2.151920 1.088710 6.360385 6.981347 2.734345 7.360948 7.903741 8.075784 5.880759 5.888098 4.315449 2.478992 0.000000 4.864199 5.508106 2.739572 3.690313 2.160723 3.733270 5.044894 5.082475 6.119514 6.123425 3.398480 1.088915 5.680113 3.894279 2.156371 3.410448 3.587490 2.401085 3.015590 7.123280 7.139092 0.000000 6.296506 6.130073 5.244456 4.153739 5.341974 2.836470 4.780604 2.150999 4.435534 3.233404 5.824729 5.503338 1.099634 6.410669 6.113058 6.540433 6.210145 5.478109 2.777182 5.329510 3.477323 5.509628 0.000000 6.997605 6.182408 5.952453 4.608227 6.412536 3.439174 4.816171 2.169242 4.037981 2.642491 6.890671 6.810476 1.097317 7.677960 7.602081 8.005229 6.762375 6.170134 3.778553 4.720523 2.397434 6.767813 1.766178 0.000000 6.955978 6.130175 5.219701 4.139969 5.718990 2.813126 4.786294 2.153651 4.458602 3.261589 6.514661 5.863480 1.098978 7.333010 6.753034 7.436006 6.152190 5.152527 2.736595 5.362133 3.521063 5.580142 1.771227 1.765889 0.000000 2.832232 5.604836 4.691848 5.179932 3.433847 5.718910 5.630153 6.582086 6.502732 6.929125 2.162097 3.894918 7.471447 1.089549 3.413917 2.166926 4.845425 5.566149 5.761500 7.082003 7.772945 4.983807 7.034542 8.245360 8.091836 0.000000 5.586282 7.200069 4.685209 5.549517 3.415857 5.501561 6.793636 6.687941 7.793421 7.736539 3.862169 2.156570 7.080553 3.407951 1.088995 2.158422 5.396528 4.716152 4.762580 8.757942 8.678332 2.477978 6.551574 8.126488 7.144393 4.313672 0.000000 4.845764 7.246626 5.410319 6.122630 3.907728 6.302053 7.028165 7.318113 7.955491 8.076324 3.395652 3.413089 7.872298 2.157225 2.161276 1.088552 5.874736 5.908023 5.896613 8.750379 8.953576 4.307733 7.247539 8.786681 8.261924 2.495248 2.487855 0.000000 3.329697 0.986352 3.766720 3.218933 4.705958 4.370752 1.970700 4.646583 2.503440 3.889255 4.609008 6.066624 6.125505 5.880960 7.083873 7.008231 3.221706 4.537804 5.326808 2.348126 4.606181 6.483339 6.646937 6.505237 6.673703 6.151718 8.108270 7.987987 0.000000 0.7384849 0.3624284 0.2856916 -9.90709 -9.90494 -9.90386 -9.90382 -9.90247 -9.89921 -9.89781 -9.89739 -9.89546 -9.89180 -9.88100 -9.17496 -7.00018 -6.98713 -6.98591 -0.97391 -0.82413 -0.78032 -0.76360 -0.72422 -0.69221 -0.67908 -0.66100 -0.61928 -0.61069 -0.56128 -0.55195 -0.53294 -0.51069 -0.48866 -0.45991 -0.43775 -0.42647 -0.41246 -0.40461 -0.38586 -0.38406 -0.38208 -0.37521 -0.36771 -0.35238 -0.34779 -0.34106 -0.33252 -0.31746 -0.31535 -0.30936 -0.29331 -0.29055 -0.28660 -0.27828 -0.24905 -0.22810 -0.21704 -0.20647 -0.18211 -0.04033 -0.03429 -0.02998 -0.00980 0.03100 0.04268 0.09599 0.09739 0.10263 0.10766 0.12038 0.12318 0.13572 0.13849 0.14495 0.15296 0.15818 0.16172 0.16546 0.17551 0.18562 0.19239 0.19842 0.20286 0.21801 0.22398 0.23984 0.24370 0.25617 0.26327 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22404 0.97459 1.00922 1.08911 0.92241 1.79851 1.78959 1.80096 0.22719 0.22808 0.22723 0.87438 0.75944 0.90360 0.84273 0.68313 0.89914 1.13225 0.85947 0.94424 0.89555 1.22896 0.98433 1.26201 0.44025 0.20988 0.47882 1.17416 0.81414 0.71298 0.75599 0.86219 0.95580 0.89811 0.06955 0.31184 0.19392 1.17432 0.81391 0.75292 0.35898 0.86593 0.92197 0.82687 -0.02260 -0.17825 0.10907 1.17437 0.81390 0.75838 0.32151 0.86708 0.87075 0.86076 -0.01663 -0.10738 -0.20317 1.17433 0.81389 0.74781 0.57073 0.88654 0.93225 0.81850 0.15191 0.20105 0.21483 1.17440 0.81385 0.77187 0.33765 0.90675 0.79016 0.85660 0.04130 0.01375 0.15095 1.17434 0.81404 0.75556 0.34951 0.87963 0.90770 0.81860 -0.13619 -0.13492 0.07319 1.17428 0.81409 0.74488 0.51472 0.88048 0.93559 0.84108 0.11854 0.15634 0.21370 1.17437 0.81403 0.75215 0.53992 0.89164 0.91561 0.81909 0.20459 0.10018 0.22749 1.17435 0.81379 0.74500 0.69986 0.88648 0.80872 0.90906 0.12538 0.07427 0.13471 1.17436 0.81403 0.75336 0.53773 0.87526 0.86867 0.88570 0.12832 0.15815 0.23341 1.17416 0.81429 0.72405 0.72474 0.92808 0.89404 0.92747 0.24412 0.16954 0.23460 1.17435 0.81404 0.75295 0.50730 0.86344 0.87939 0.88816 0.06590 0.11493 0.17887 1.17437 0.81413 0.75459 0.50744 0.87401 0.88167 0.86925 0.11267 0.18606 0.06659 1.17438 0.81415 0.75506 0.52312 0.88363 0.86482 0.87413 0.17641 0.07497 0.09371 0.49968 0.22310 0.51030 0.26142 0.51962 0.23792 0.51921 0.25698 0.52011 0.24479 0.51952 0.23887 0.51127 0.25812 0.51456 0.26221 0.51206 0.26087 0.51499 0.23330 0.51919 0.25058 0.51868 0.24786 0.48481 0.16210 0.7914 0.6182 0.2703 1.0400 -91.1546 -91.1233 -99.2441 -7.9610 1.8927 -4.1429 2.6861 2.7174 -5.4034 -7.9610 1.8927 -4.1429 5.4216 -0.1882 -25.1059 26.1911 10.5551 28.0151 -6.6140 10.4528 -4.8369 0.2234 -3301.2023 -1312.3935 -539.5869 -125.6725 -38.9539 -129.1065 15.2803 -46.6529 37.4732 -717.5928 -644.7491 -327.7392 2.0765 17.9837 -6.3906 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 0 219.60219999999993 AuxInfo=1/0/N:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.973832 0.000000 3.168133 2.774934 0.000000 3.678521 2.407463 1.529746 0.000000 2.814847 4.286394 1.516639 2.572162 0.000000 3.956518 3.692890 2.595082 1.410404 2.969875 0.000000 4.606913 1.413491 2.535509 1.421606 3.873268 2.424201 0.000000 5.034377 4.248567 3.905561 2.482317 4.389534 1.421009 2.836135 0.000000 5.553805 2.476574 3.847345 2.466768 5.038144 2.808364 1.410166 2.459130 0.000000 5.728915 3.754791 4.374539 2.845771 5.237406 2.431652 2.441603 1.414039 1.414024 0.000000 1.832330 5.155882 2.580493 3.418116 1.415983 3.564274 4.695764 4.884896 5.760333 5.830796 0.000000 4.114078 5.196889 2.550778 3.476063 1.421202 3.649600 4.768429 4.997876 5.862342 5.949658 2.409897 0.000000 5.831455 5.767811 5.148123 3.866754 5.293845 2.554381 4.355746 1.519697 3.858526 2.557895 5.591939 5.712754 0.000000 2.776618 6.542456 3.885648 4.687914 2.484131 4.580216 6.027988 5.826256 7.024900 6.932324 1.408861 2.817229 6.249299 0.000000 4.628888 6.573649 3.860782 4.726526 2.477556 4.642133 6.082859 5.917878 7.107454 7.030631 2.797109 1.411738 6.353732 2.444653 0.000000 4.100302 7.152344 4.384831 5.226724 2.868378 5.040565 6.621369 6.288035 7.619415 7.470210 2.431420 2.445112 6.603777 1.413030 1.413667 0.000000 2.785506 2.606514 1.106172 2.146428 2.163717 3.323723 2.748511 4.527214 4.099367 4.815763 2.772531 3.383228 5.826190 4.146969 4.580303 4.886273 0.000000 4.192803 2.731307 1.107107 2.152124 2.152187 3.278304 2.815500 4.496280 4.148182 4.823921 3.430038 2.660206 5.773371 4.606678 4.053689 4.851658 1.761374 0.000000 3.738221 4.565349 2.803493 2.160668 2.574480 1.096457 3.416599 2.175135 3.904815 3.424233 2.995556 3.063696 2.747266 3.763680 3.811032 4.115112 3.614632 3.536442 0.000000 6.408703 2.735923 4.716278 3.460505 6.012184 3.906624 2.180945 3.451823 1.098259 2.182092 6.743570 6.847223 4.738515 8.045525 8.132052 8.666579 4.831310 4.900946 5.003073 0.000000 6.677112 4.644534 5.470535 3.941994 6.308228 3.430581 3.431790 2.177431 2.173352 1.096254 6.851834 6.981561 2.770231 7.904480 8.015685 8.436261 5.886839 5.896038 4.336645 2.502450 0.000000 4.979442 5.013509 2.728673 3.537533 2.165967 3.823983 4.660796 5.076580 5.728196 5.894944 3.403340 1.096452 5.867106 3.913680 2.176641 3.438512 3.672649 2.419721 3.437053 6.649209 6.904538 0.000000 5.418028 6.245179 5.359171 4.221820 5.304184 2.884436 4.863475 2.181438 4.501086 3.285606 5.316144 5.818280 1.106483 5.838775 6.299940 6.310953 5.940752 6.137776 2.817602 5.405895 3.530803 6.168075 0.000000 6.747065 6.275686 6.049692 4.661262 6.330620 3.473588 4.876223 2.180233 4.075371 2.664070 6.643593 6.768681 1.103837 7.331473 7.441913 7.706275 6.674755 6.629227 3.818688 4.762487 2.414397 6.856410 1.784434 0.000000 6.281698 6.249078 5.348493 4.217752 5.316316 2.874051 4.868765 2.182908 4.514228 3.300420 5.719979 5.454408 1.106482 6.226322 5.973500 6.342240 6.177041 5.855131 2.797224 5.423300 3.552702 5.525386 1.778956 1.784618 0.000000 2.878435 7.279463 4.753637 5.473782 3.464680 5.303970 6.760529 6.448899 7.696420 7.554961 2.173612 3.910984 6.763667 1.093925 3.443195 2.187179 4.853361 5.557024 4.499370 8.699681 8.479680 5.007413 6.196172 7.811056 6.820187 0.000000 5.724044 7.340479 4.726729 5.542067 3.463001 5.406779 6.857976 6.603436 7.840505 7.724081 3.892231 2.176276 6.940358 3.439143 1.095160 2.180585 5.512690 4.738043 4.575739 8.852584 8.672421 2.504844 6.958526 8.000794 6.409497 4.353861 0.000000 4.950442 8.247038 5.480030 6.290614 3.963564 6.008044 7.694302 7.186252 8.653621 8.426129 3.424483 3.442143 7.343789 2.173967 2.185465 1.095207 5.960660 5.925284 5.022523 9.712908 9.355101 4.349520 6.975045 8.434167 7.012509 2.517230 2.522649 0.000000 5.786024 0.989013 3.761851 3.248721 5.270430 4.409629 1.989722 4.714832 2.534447 3.937553 6.104892 6.168690 6.218536 7.499050 7.550757 8.133726 3.539461 3.676750 5.366933 2.370188 4.655191 5.937054 6.751926 6.576992 6.767220 8.204306 8.299791 9.227784 0.000000 0.6902050 0.3011337 0.2769643 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8001 NPrTT= 40277 LenC2= 7296 LenP2D= 23994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.33863576367 -1075.42662220590 -0.087986442229 -1075.61617996885 -0.189557762954 -1075.62555180572 -0.009371836865 -1075.64920463568 -0.023652829961 -1075.65003248330 -0.000827847622 -1075.65005960336 -0.000027120056 -1075.65008047856 -0.000020875199 -1075.65008181633 -0.000001337773 -1075.65033565686 -0.000253840528 -1075.65033638806 -0.000000731207 -1075.65033619293 0.000000195133 -1075.65033646187 -0.000000268935 -1075.65033646532 -0.000000003456 -1075.65033646594 -0.000000000615 -1075.65033646599 -0.000000000055 -1075.65033646601 -0.000000000016 -1075.65033647 17 1.072026875265e+03 -4.844138450881e+03 1.537558591260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11362821e-01 2.43224057e-01 1.06360370e-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 26 27 28 29 17 8 6 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 1 0.012816198 -0.036278572 0.020585142 0.001032629 -0.022164308 -0.008541281 -0.001430134 -0.014393923 -0.016977642 0.005849180 -0.005717955 -0.000133159 0.001185250 0.000328105 -0.008137412 0.002340098 0.000690301 0.001504345 0.000309062 0.004136886 -0.003125488 0.001182518 0.006919066 0.000464251 0.000057323 0.000827693 0.000672187 0.004497921 -0.001007660 0.003127591 -0.015577250 0.023048155 -0.007188737 -0.000628088 0.002943518 -0.002197887 0.003405286 0.010362085 0.002538292 -0.003703912 -0.001433519 0.005669245 -0.005992268 0.010164374 -0.003678844 -0.008067233 0.003424477 0.004716837 0.002418459 0.007653935 0.003877195 -0.002693269 0.002737874 0.003854709 -0.002521402 0.004044406 -0.001577173 0.004062302 -0.007077946 0.002462544 0.003995851 0.001965486 0.002406970 0.002230081 0.001183749 -0.004430684 -0.003008859 0.003544682 0.001919641 0.003823730 -0.001150778 0.002249349 0.000129254 0.003581795 -0.003787569 -0.000543898 -0.002163994 0.002505624 -0.002510380 0.003658836 -0.001303591 -0.003780937 0.001252164 0.002447345 0.001122487 -0.001078931 0.000078198 0.036278572 0.007483283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.66766887571 -1075.66768429934 -0.000015423628 -1075.66768424212 0.000000057211 -1075.66768435343 -0.000000111307 -1075.66768436503 -0.000000011598 -1075.66768436593 -0.000000000901 -1075.66768436599 -0.000000000059 -1075.66768436599 0.000000000001 -1075.66768437 8 1.071158685462e+03 -4.759847918547e+03 1.495783073933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.03861 -0.00165 0.02486 0.04410 0.00757 0.00372 -0.06739 -0.01840 -0.03570 -0.00741 -0.01835 -0.00658 -0.00555 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97476 1.00990 1.08803 0.93049 1.80046 1.79424 1.79281 0.22759 0.22826 0.22816 0.89279 0.81164 0.79595 0.92224 0.82039 0.77716 1.13230 0.85945 0.94683 0.90141 1.14013 1.05295 1.26178 0.35401 0.30302 0.49064 1.17419 0.81413 0.71830 0.72907 0.84915 0.91994 0.93443 0.06130 0.17371 0.23814 1.17437 0.81392 0.75446 0.38261 0.88091 0.89383 0.81499 -0.11436 -0.07224 0.16080 1.17439 0.81389 0.75468 0.38364 0.86058 0.84199 0.87895 -0.01115 0.03078 -0.27693 1.17436 0.81388 0.74712 0.59809 0.93224 0.89048 0.79707 0.13339 0.16629 0.21528 1.17443 0.81390 0.76911 0.36581 0.95976 0.76492 0.80960 0.00338 0.04894 0.16804 1.17439 0.81405 0.75452 0.38235 0.91075 0.87341 0.79598 -0.24634 -0.06553 0.14892 1.17432 0.81412 0.74422 0.52615 0.90310 0.90187 0.83018 0.08424 0.15856 0.24989 1.17440 0.81407 0.75198 0.54543 0.93021 0.88148 0.79736 0.16092 0.13197 0.22976 1.17451 0.81379 0.74292 0.73659 0.88178 0.80581 0.83999 0.13044 0.14601 0.04273 1.17440 0.81403 0.75418 0.54475 0.86042 0.83267 0.91470 0.14143 0.13726 0.21894 1.17420 0.81431 0.72286 0.73384 0.93141 0.88386 0.91431 0.25600 0.17206 0.21726 1.17438 0.81407 0.75340 0.52253 0.85062 0.83519 0.92957 0.09394 0.10047 0.16038 1.17441 0.81415 0.75450 0.52241 0.85502 0.84662 0.90568 0.10970 0.18849 0.06973 1.17442 0.81416 0.75508 0.53947 0.86981 0.84067 0.89301 0.18041 0.16444 -0.00235 0.50462 0.23907 0.50909 0.25295 0.51499 0.24061 0.51364 0.27149 0.51667 0.25314 0.51526 0.24051 0.50825 0.25998 0.51174 0.26810 0.50864 0.26361 0.51177 0.23343 0.51534 0.25374 0.51497 0.25214 0.48460 0.15930 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 C 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 H -0.062711 -0.442528 -0.612341 0.310716 0.549173 -0.468201 0.122111 0.457495 -0.386652 -0.417576 -0.314570 -0.392805 -0.820114 -0.234546 -0.240708 -0.229121 0.256311 0.237958 0.244397 0.214876 0.230184 0.244233 0.231776 0.220164 0.227757 0.254805 0.230921 0.232895 0.356102 0.00000 3.60658825e-01 4.55164410e-01 -4.58275724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9167 1.1569 -1.1648 1.8803 -84.6670 -95.0714 -100.3781 -11.2053 -1.3522 3.7977 8.7052 -1.6992 -7.0060 -11.2053 -1.3522 3.7977 44.3976 -13.5733 -55.8466 25.4691 0.5231 -13.4170 -5.9251 4.8551 -24.7026 16.4197 -3419.6262 -1195.9997 -860.1131 -97.6595 22.9724 22.4235 -34.6935 99.1336 -56.3694 -692.7635 -749.6425 -342.2351 47.4359 19.6902 4.9915 0 -1075.6676844 8.319E-9 1.583E-5 6.4720831,-1.2633235,-5.2087596,-8.3308668,-1.0053461,2.8235205 C01 [X(C14H13Cl1O1)] 0.3606588 0.4551644 -0.4582757 @ -0.000006096 0.000003474 -0.000019075 -0.000005607 -0.000002564 0.000014305 -0.000064176 0.000018601 0.000010236 0.000002951 0.000043868 0.000034302 0.000025709 0.000003059 -0.000064297 -0.000005342 -0.000019001 -0.000005942 0.000012111 -0.000010931 -0.000028210 0.000015536 -0.000006366 -0.000003000 -0.000001279 0.000001500 -0.000000991 0.000000579 0.000010881 0.000009992 0.000011650 -0.000027873 0.000050084 0.000005657 -0.000014538 0.000014320 -0.000003934 -0.000001798 0.000004504 0.000012100 -0.000012852 -0.000008852 -0.000015238 0.000017523 0.000013429 -0.000001327 0.000000456 -0.000006722 0.000013663 -0.000004788 -0.000015339 0.000008658 -0.000006973 -0.000010379 0.000002899 0.000000308 0.000003569 0.000000969 -0.000001423 -0.000002986 -0.000001437 0.000003824 0.000002761 0.000000504 0.000002866 -0.000000367 -0.000003514 -0.000005384 0.000008683 0.000000813 -0.000000120 0.000009317 -0.000000494 0.000001763 0.000007983 -0.000005377 -0.000005453 -0.000000108 0.000001614 0.000004427 0.000001509 -0.000003660 -0.000003747 -0.000000073 0.000002069 0.000011261 -0.000018655 219.60219999999993 AuxInfo=1/0/N:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000222854 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6374.inp" -scrdir="/scratch/" chk=000222854-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 000222854 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 12 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 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000120 0.000035 0.088749 0.032085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.2384270390 194 448 194 61 61 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 0 219.60219999999993 AuxInfo=1/0/N:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.973832 0.000000 3.168133 2.774934 0.000000 3.678521 2.407463 1.529747 0.000000 2.814848 4.286394 1.516639 2.572162 0.000000 3.956519 3.692890 2.595082 1.410404 2.969876 0.000000 4.606913 1.413491 2.535509 1.421605 3.873268 2.424200 0.000000 5.034377 4.248567 3.905562 2.482317 4.389534 1.421009 2.836135 0.000000 5.553806 2.476574 3.847346 2.466768 5.038144 2.808364 1.410166 2.459129 0.000000 5.728916 3.754791 4.374540 2.845771 5.237406 2.431652 2.441602 1.414039 1.414024 0.000000 1.832330 5.155881 2.580493 3.418116 1.415983 3.564274 4.695764 4.884896 5.760333 5.830796 0.000000 4.114078 5.196890 2.550778 3.476064 1.421202 3.649601 4.768429 4.997877 5.862342 5.949659 2.409898 0.000000 5.831455 5.767811 5.148123 3.866754 5.293845 2.554381 4.355746 1.519697 3.858527 2.557895 5.591939 5.712755 0.000000 2.776617 6.542455 3.885647 4.687915 2.484131 4.580216 6.027988 5.826256 7.024900 6.932324 1.408861 2.817229 6.249298 0.000000 4.628888 6.573649 3.860782 4.726527 2.477556 4.642133 6.082859 5.917878 7.107454 7.030632 2.797110 1.411738 6.353732 2.444653 0.000000 4.100302 7.152344 4.384831 5.226724 2.868378 5.040565 6.621369 6.288035 7.619415 7.470210 2.431421 2.445112 6.603777 1.413031 1.413666 0.000000 2.785506 2.606514 1.106172 2.146428 2.163717 3.323722 2.748510 4.527213 4.099367 4.815763 2.772530 3.383228 5.826189 4.146968 4.580303 4.886273 0.000000 4.192803 2.731308 1.107108 2.152124 2.152186 3.278304 2.815501 4.496281 4.148183 4.823922 3.430038 2.660206 5.773371 4.606678 4.053689 4.851658 1.761374 0.000000 3.738221 4.565349 2.803494 2.160669 2.574480 1.096458 3.416599 2.175136 3.904816 3.424233 2.995556 3.063696 2.747266 3.763680 3.811032 4.115111 3.614631 3.536442 0.000000 6.408703 2.735923 4.716278 3.460505 6.012184 3.906623 2.180944 3.451822 1.098259 2.182092 6.743570 6.847223 4.738516 8.045525 8.132052 8.666579 4.831310 4.900946 5.003074 0.000000 6.677113 4.644534 5.470536 3.941993 6.308229 3.430581 3.431790 2.177431 2.173352 1.096254 6.851834 6.981561 2.770231 7.904480 8.015686 8.436261 5.886838 5.896039 4.336646 2.502450 0.000000 4.979443 5.013509 2.728673 3.537533 2.165968 3.823983 4.660796 5.076580 5.728196 5.894945 3.403340 1.096452 5.867106 3.913680 2.176641 3.438513 3.672650 2.419720 3.437053 6.649208 6.904538 0.000000 5.418029 6.245179 5.359171 4.221819 5.304184 2.884436 4.863474 2.181438 4.501085 3.285606 5.316144 5.818280 1.106482 5.838775 6.299940 6.310953 5.940752 6.137775 2.817602 5.405894 3.530803 6.168075 0.000000 6.747065 6.275686 6.049692 4.661261 6.330620 3.473588 4.876222 2.180233 4.075370 2.664070 6.643592 6.768681 1.103837 7.331473 7.441913 7.706274 6.674754 6.629227 3.818688 4.762487 2.414397 6.856410 1.784433 0.000000 6.281699 6.249078 5.348494 4.217752 5.316317 2.874052 4.868765 2.182908 4.514228 3.300420 5.719979 5.454409 1.106481 6.226322 5.973500 6.342240 6.177040 5.855131 2.797225 5.423300 3.552702 5.525386 1.778956 1.784618 0.000000 2.878436 7.279464 4.753637 5.473783 3.464680 5.303970 6.760529 6.448899 7.696420 7.554961 2.173612 3.910984 6.763667 1.093925 3.443195 2.187179 4.853361 5.557025 4.499370 8.699681 8.479680 5.007414 6.196172 7.811056 6.820188 0.000000 5.724045 7.340480 4.726729 5.542068 3.463001 5.406779 6.857976 6.603436 7.840506 7.724082 3.892231 2.176276 6.940358 3.439143 1.095160 2.180585 5.512691 4.738043 4.575739 8.852584 8.672421 2.504844 6.958527 8.000794 6.409497 4.353861 0.000000 4.950442 8.247038 5.480030 6.290615 3.963564 6.008044 7.694303 7.186253 8.653621 8.426129 3.424483 3.442144 7.343789 2.173968 2.185465 1.095207 5.960660 5.925284 5.022522 9.712909 9.355102 4.349521 6.975045 8.434167 7.012510 2.517230 2.522649 0.000000 5.786025 0.989014 3.761852 3.248721 5.270431 4.409629 1.989723 4.714832 2.534447 3.937554 6.104893 6.168691 6.218537 7.499051 7.550758 8.133727 3.539462 3.676751 5.366934 2.370188 4.655192 5.937055 6.751926 6.576992 6.767221 8.204307 8.299792 9.227785 0.000000 C14H13ClO 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 0 219.60219999999993 AuxInfo=1/0/N:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6902049 0.3011337 0.2769643 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= 8001 NPrTT= 40277 LenC2= 7296 LenP2D= 23994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.38626577260 -1075.46201411355 -0.075748340942 -1075.63601842888 -0.174004315331 -1075.64675340437 -0.010734975488 -1075.66663663030 -0.019883225932 -1075.66759009331 -0.000953463008 -1075.66762884320 -0.000038749891 -1075.66764669901 -0.000017855817 -1075.66764809372 -0.000001394705 -1075.66762232666 0.000025767059 -1075.66762255703 -0.000000230370 -1075.66762247203 0.000000085002 -1075.66762261851 -0.000000146485 -1075.66762262150 -0.000000002991 -1075.66762262188 -0.000000000377 -1075.66762262189 -0.000000000015 -1075.66762262190 -0.000000000008 -1075.66762262 17 1.071158953913e+03 -4.759848377205e+03 1.495783373631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614057. 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= 18915 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= 9.01D-15 1.11D-09 XBig12= 3.20D+02 8.96D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 7.86D+01 1.31D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 3.34D-01 5.83D-02. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 1.79D-04 1.17D-03. 62 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 2.61D-08 1.19D-05. 11 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 2.20D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 9.81D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.368 -23.167 151.117 8.542 0.751 131.035 326.821 -58.799 293.885 14.908 1.240 256.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1707.500S Mon Dec 4 04:58:26 2017 -100.69787 -18.79051 -9.96459 -9.95975 -9.92864 -9.91934 -9.91730 -9.91468 -9.91418 -9.91181 -9.90551 -9.90461 -9.90361 -9.90016 -9.89505 -9.88620 -9.17688 -7.00247 -6.98909 -6.98857 -0.96636 -0.80933 -0.77498 -0.75645 -0.72167 -0.69069 -0.67761 -0.66603 -0.62098 -0.61059 -0.56128 -0.55160 -0.53446 -0.51197 -0.48547 -0.46171 -0.43029 -0.42916 -0.41531 -0.40164 -0.38369 -0.38210 -0.37738 -0.37299 -0.36708 -0.36008 -0.34464 -0.33870 -0.33192 -0.32173 -0.31577 -0.31149 -0.30027 -0.28944 -0.28737 -0.27544 -0.26278 -0.23142 -0.21838 -0.21608 -0.18616 -0.04826 -0.04508 -0.03145 -0.01750 -0.01158 0.03323 0.08429 0.09142 0.10088 0.10569 0.11012 0.12118 0.12812 0.13606 0.13631 0.15010 0.15663 0.16070 0.16449 0.17769 0.18140 0.18590 0.18734 0.19244 0.21343 0.22369 0.23613 0.24208 0.24665 0.25484 0.26792 0.27298 0.28180 0.28838 0.29417 0.30220 0.31179 0.32810 0.33473 0.33689 0.34159 0.35689 0.35973 0.36056 0.36443 0.37467 0.38081 0.38708 0.39754 0.39938 0.40288 0.40993 0.41019 0.42539 0.42972 0.43257 0.43994 0.46610 0.46969 0.47969 0.49666 0.50111 0.51407 0.52692 0.53921 0.54570 0.56509 0.57923 0.60584 0.61099 0.62181 0.63085 0.64427 0.66438 0.68723 0.70042 0.71147 0.72798 0.72933 0.74508 0.76026 0.77934 0.80216 0.81922 0.87585 0.88484 0.90355 0.90700 0.91651 0.94372 0.96199 0.97436 0.99792 1.02344 1.02736 1.04850 1.07180 1.08086 1.10930 1.12074 1.12988 1.15866 1.16868 1.18852 1.21796 1.22023 1.27978 1.29417 1.34005 1.43504 1.45458 1.48401 1.72841 5.89615 5.91862 5.93775 8.85982 22.27778 22.37030 22.52490 22.55041 22.56333 22.58828 22.64084 22.65081 22.65472 22.67791 22.70335 22.71937 22.77309 22.80521 41.52200 217.76807 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 C 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 H -0.062718 -0.442548 -0.612363 0.310879 0.549158 -0.468340 0.122099 0.457582 -0.386722 -0.417579 -0.314530 -0.392821 -0.820113 -0.234461 -0.240741 -0.229146 0.256306 0.237925 0.244386 0.214924 0.230180 0.244263 0.231777 0.220156 0.227765 0.254770 0.230921 0.232898 0.356094 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 Cl O C C C C C C C C C C C C C C -0.062718 -0.086454 -0.118132 0.310879 0.549158 -0.223955 0.122099 0.457582 -0.171799 -0.187398 -0.314530 -0.148558 -0.140415 0.020309 -0.009820 0.003752 0.00000 3.51391193e-01 3.93525067e-01 -5.18811445e-01 1.90367593e+02 -2.31666893e+01 1.51116629e+02 8.54150176e+00 7.50772587e-01 1.31035428e+02 -10.2700 -9.1185 -2.0987 -0.0009 -0.0006 -0.0006 3.3587 25.3508 55.4250 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 -6.8605 25.3376 55.3800 58.9245 132.3409 136.5525 161.4449 186.1298 244.0302 261.2243 310.8318 333.7548 351.8960 363.0466 414.2570 432.6530 433.4544 456.2610 470.4636 499.2095 554.5207 578.2099 607.8133 663.0695 701.2232 709.5692 725.7641 756.1368 787.9524 796.6914 829.6966 869.9960 882.4929 917.1308 926.7626 943.0028 949.0452 984.3786 1003.0990 1019.1750 1038.5350 1047.9622 1076.9426 1121.0637 1155.7426 1160.8584 1169.7023 1188.7945 1212.1537 1226.4849 1253.1043 1278.8997 1293.3124 1324.5047 1374.3766 1385.7681 1399.1161 1418.6691 1425.0673 1455.8987 1465.4217 1470.5197 1478.1467 1501.2564 1574.6219 1605.2725 1609.2236 1623.0080 2973.4391 2990.1531 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