Gaussian 09 GINC-KIMIK2027 CBGUSER 000271416 EM64L-G09RevD.01 15-Mar-2018 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 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,18,19,11,13,15,20,14,21,10,6,8,9,17,16,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s9;s6;s1s4s8;s8;s10;s10;s2s14;s3s16;s11;s13s18;s15s17;s5s9;s2;s3;s11;s13;s14;s15;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18214.inp" -scrdir="/scratch/" chk=000271416.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 000271416 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 16 16 16 16 14 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 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 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 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 18 18 19 20 22 22 22 23 23 23 7 12 16 22 17 23 12 21 7 8 11 9 12 13 10 21 14 15 18 24 19 25 16 26 20 27 17 20 19 28 29 30 31 32 33 34 35 36 1.4078 1.4471 1.3845 1.45 1.3724 1.4508 1.1916 1.157 1.4778 1.4249 1.3842 1.3549 1.4777 1.383 1.4759 1.4333 1.4086 1.4033 1.4112 1.0909 1.4094 1.0911 1.3925 1.0921 1.3954 1.0904 1.4238 1.4023 1.3935 1.0929 1.091 1.0905 1.0937 1.0969 1.0949 1.0956 1.0957 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 16 17 7 7 8 1 1 6 6 6 12 7 7 10 9 9 14 6 6 18 1 1 4 8 8 19 10 10 16 10 10 20 2 2 14 3 3 16 11 11 19 13 13 18 15 15 17 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 12 22 23 8 11 11 6 9 9 12 13 13 10 21 21 14 15 15 18 24 24 4 8 8 19 25 25 16 26 26 20 27 27 14 17 17 16 20 20 19 28 28 18 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 109.9649 117.2049 118.1658 107.5925 132.2189 120.1878 107.8126 119.0983 133.0879 108.4078 121.8222 129.7699 124.8372 119.0864 116.0762 120.2503 120.1021 119.6474 118.0798 122.1383 119.7819 116.8994 106.219 136.8771 117.7179 121.2764 121.0057 120.2206 119.4152 120.3626 120.4782 120.724 118.7967 124.5883 115.378 120.0306 127.7953 112.8605 119.3433 121.4536 118.7677 119.7787 120.7385 119.2721 119.9894 120.2768 120.913 118.81 110.1273 101.6326 110.6377 111.1017 111.8009 111.1075 110.0278 101.769 110.0396 111.7732 111.0236 111.8432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 5 5 21 21 9 9 11 11 -1 -2 180.7866 estimate D2E/DX2|estimate D2E/DX2 180.3137 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 7 7 22 22 16 16 16 23 23 17 17 17 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 6 6 13 13 6 6 12 12 7 7 21 21 9 9 15 15 9 9 14 14 6 6 24 24 8 8 25 25 10 10 26 26 10 10 27 27 2 2 14 14 3 3 16 16 11 11 28 28 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 12 12 16 16 22 22 22 17 17 23 23 23 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 20 20 20 20 19 19 19 19 6 9 4 8 14 17 31 32 33 16 20 34 35 36 1 9 1 9 12 13 12 13 18 24 18 24 10 21 10 21 1 4 1 4 19 25 19 25 14 15 14 15 16 26 16 26 20 27 20 27 19 28 19 28 18 29 18 29 2 17 2 17 17 30 17 30 3 20 3 20 15 30 15 30 13 29 13 29 0.4168 -179.2331 -179.4619 -0.1029 9.193 -171.4377 -67.2293 174.9356 56.8743 1.9448 -178.406 -61.3031 -179.9385 61.3405 -0.5776 179.0035 179.7607 -0.6582 0.513 -179.5761 -179.7768 0.134 179.5671 -0.4204 -0.0598 179.9527 1.377 -178.7487 -178.1665 1.7077 -0.2641 178.8996 179.8344 -1.0018 -0.1078 179.8943 179.7822 -0.2157 -29.4467 150.406 150.6757 -29.4716 179.413 -0.1325 -0.4403 -179.9859 -179.8512 -0.2463 0.0024 179.6073 -0.0333 179.9979 179.9545 -0.0144 0.0131 -179.9934 -179.989 0.0046 -179.9887 0.6694 -0.4475 -179.7894 0.2008 -179.9898 -179.4116 0.3978 -0.2342 -179.8634 179.1661 -0.4631 -179.6544 0.5322 0.0276 -179.7859 0.058 -179.9355 -179.9734 0.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11415 LenP2D= 36505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.96D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00613 0.01027 0.01077 0.01257 0.01477 0.01530 0.01715 0.01752 0.01777 0.01887 0.01896 0.01953 0.01986 0.02020 0.02023 0.02065 0.02074 0.02075 0.02093 0.02097 0.02114 0.02128 0.02159 0.02171 0.02193 0.02598 0.02987 0.07504 0.09543 0.09958 0.10018 0.10606 0.10717 0.15469 0.15980 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16030 0.16054 0.16128 0.16275 0.16453 0.21950 0.22455 0.22559 0.23287 0.23726 0.24429 0.24705 0.24741 0.24978 0.25002 0.25044 0.25497 0.26193 0.28162 0.30124 0.32367 0.33699 0.34028 0.34089 0.34176 0.34252 0.34289 0.34344 0.34477 0.34514 0.34686 0.34703 0.34749 0.34793 0.34808 0.35027 0.36421 0.36757 0.38495 0.38739 0.39059 0.40280 0.41023 0.41412 0.41833 0.43366 0.43734 0.44577 0.45438 0.45854 0.46583 0.47080 0.47693 0.49818 0.51466 0.52197 0.59137 0.70767 0.98593 1.30284 RFO step: Lambda=-6.03669286D-08. 1 2 0.00109342 0.00000070 0.00000042 0.00000004 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 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.68076 2.78454 2.65831 2.77513 2.62684 2.79047 2.34079 2.26218 2.77604 2.69793 2.67885 2.63367 2.77356 2.66128 2.78934 2.72242 2.69567 2.69666 2.66821 2.06300 2.66574 2.06838 2.65845 2.05764 2.64606 2.06798 2.71413 2.67851 2.68761 2.06978 2.06880 2.06698 2.09060 2.07827 2.09057 2.08153 2.08017 2.08221 1.91095 2.05034 2.15234 1.87649 2.32469 2.08200 1.88617 2.09074 2.30628 1.91264 2.13776 2.23279 2.23467 2.01885 2.02967 2.14258 2.08486 2.05574 2.06426 2.12351 2.09542 2.10080 1.83853 2.34386 2.05695 2.09943 2.12681 2.12532 2.06965 2.08822 2.10513 2.09964 2.07842 2.14374 2.04665 2.09280 2.23432 1.98749 2.06137 2.12688 2.07530 2.08100 2.09852 2.09637 2.08830 2.12602 2.11330 2.04387 1.94179 1.83131 1.94197 1.91809 1.91119 1.91821 1.93886 1.81114 1.93801 1.93259 1.91042 1.93142 3.15818 3.14163 -0.00035 3.14069 3.14126 0.00013 0.00390 -3.13924 -1.07305 3.13680 1.06322 0.02898 -3.11597 -1.07436 3.13155 1.05608 0.00043 -3.14050 -3.14061 0.00164 -0.00036 3.14154 3.14078 -0.00051 3.14145 0.00021 0.00045 -3.14078 0.00053 -3.14086 3.14140 0.00001 0.00015 -3.14089 3.14142 0.00038 0.00018 -3.14156 -3.14105 0.00039 0.00445 -3.13679 -3.13735 0.00460 3.14087 -0.00179 -0.00108 3.13945 -3.14111 0.00038 0.00083 -3.14087 -0.00009 -3.14150 3.14115 -0.00026 0.00019 3.14157 -3.14125 0.00012 3.14020 0.00020 -0.00032 -3.14031 0.00030 3.14150 -3.14119 0.00001 -0.00105 -3.13916 3.13903 0.00092 -3.13977 0.00220 -0.00118 3.14079 -0.00024 3.14157 3.14117 -0.00021 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00014 0.00002 0.00003 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00006 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00015 0.00006 0.00010 0.00006 -0.00002 -0.00005 -0.00001 -0.00005 0.00011 0.00007 -0.00003 -0.00005 0.00000 -0.00002 -0.00019 -0.00025 -0.00010 -0.00016 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00015 0.00005 0.00020 0.00006 0.00008 -0.00008 -0.00005 0.00000 0.00002 0.00004 0.00006 2.68077 2.78457 2.65835 2.77516 2.62686 2.79045 2.34081 2.26210 2.77606 2.69798 2.67890 2.63370 2.77353 2.66133 2.78936 2.72241 2.69567 2.69668 2.66820 2.06300 2.66573 2.06837 2.65846 2.05764 2.64605 2.06798 2.71412 2.67857 2.68764 2.06979 2.06880 2.06697 2.09057 2.07827 2.09057 2.08154 2.08016 2.08221 1.91097 2.05051 2.15236 1.87648 2.32474 2.08196 1.88616 2.09076 2.30627 1.91266 2.13777 2.23276 2.23462 2.01887 2.02970 2.14260 2.08484 2.05575 2.06428 2.12346 2.09545 2.10072 1.83851 2.34395 2.05695 2.09934 2.12689 2.12534 2.06963 2.08822 2.10511 2.09962 2.07846 2.14377 2.04662 2.09279 2.23434 1.98748 2.06136 2.12690 2.07536 2.08093 2.09851 2.09646 2.08822 2.12602 2.11331 2.04386 1.94183 1.83133 1.94196 1.91812 1.91120 1.91813 1.93886 1.81114 1.93804 1.93257 1.91041 1.93141 3.15819 3.14158 -0.00029 3.14088 -3.14149 -0.00004 0.00252 -3.14058 -1.07142 3.13836 1.06487 0.03060 -3.11450 -1.07569 3.13024 1.05476 0.00051 -3.14058 -3.14061 0.00148 -0.00055 3.14139 3.14065 -0.00059 3.14158 0.00022 0.00050 -3.14086 0.00060 -3.14105 -3.14153 0.00000 0.00037 -3.14140 3.14159 -0.00018 0.00025 -3.14152 -3.14092 0.00049 0.00426 -3.13710 -3.13728 0.00455 3.14090 -0.00185 -0.00093 3.13951 -3.14101 0.00045 0.00081 -3.14092 -0.00010 -3.14154 3.14126 -0.00019 0.00016 3.14152 -3.14125 0.00010 3.14001 -0.00004 -0.00042 -3.14047 0.00029 3.14146 -3.14117 0.00000 -0.00106 -3.13901 3.13908 0.00113 -3.13971 0.00228 -0.00126 3.14074 -0.00024 3.14159 3.14121 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000015 0.005170 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.021670e-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 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 17 18 18 19 20 22 22 22 23 23 23 7 12 16 22 17 23 12 21 7 8 11 9 12 13 10 21 14 15 18 24 19 25 16 26 20 27 17 20 19 28 29 30 31 32 33 34 35 36 1.4186 1.4735 1.4067 1.4685 1.3901 1.4767 1.2387 1.1971 1.469 1.4277 1.4176 1.3937 1.4677 1.4083 1.4761 1.4406 1.4265 1.427 1.412 1.0917 1.4106 1.0945 1.4068 1.0889 1.4002 1.0943 1.4363 1.4174 1.4222 1.0953 1.0948 1.0938 1.1063 1.0998 1.1063 1.1015 1.1008 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 16 17 7 7 8 1 1 6 6 6 12 7 7 10 9 9 14 6 6 18 1 1 4 8 8 19 10 10 16 10 10 20 2 2 14 3 3 16 11 11 19 13 13 18 15 15 17 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 12 22 23 8 11 11 6 9 9 12 13 13 10 21 21 14 15 15 18 24 24 4 8 8 19 25 25 16 26 26 20 27 27 14 17 17 16 20 20 19 28 28 18 29 29 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 109.4892 117.476 123.3202 107.5148 133.1952 119.29 108.0696 119.7903 132.14 109.5863 122.4844 127.9293 128.0371 115.6715 116.2913 122.7607 119.4539 117.7854 118.2735 121.6679 120.0586 120.3668 105.3401 134.2931 117.8545 120.2882 121.8573 121.7719 118.582 119.6461 120.6148 120.3004 119.0848 122.827 117.2646 119.9083 128.0172 113.8749 118.1077 121.8614 118.9061 119.2324 120.2362 120.1132 119.6506 121.8118 121.0832 117.105 111.2565 104.9266 111.2665 109.8986 109.5032 109.9056 111.0884 103.7709 111.0395 110.7294 109.4588 110.6621 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 5 21 9 11 -1 180.9503 -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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 7 7 22 22 16 16 16 23 23 17 17 17 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 6 6 13 13 6 6 12 12 7 7 21 21 9 9 15 15 9 9 14 14 6 6 24 24 8 8 25 25 10 10 26 26 10 10 27 27 2 2 14 14 3 3 16 16 11 11 28 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 12 12 16 16 22 22 22 17 17 23 23 23 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 20 20 20 20 19 19 19 6 9 4 8 14 17 31 32 33 16 20 34 35 36 1 9 1 9 12 13 12 13 18 24 18 24 10 21 10 21 1 4 1 4 19 25 19 25 14 15 14 15 16 26 16 26 20 27 20 27 19 28 19 28 18 29 18 29 2 17 2 17 17 30 17 30 3 20 3 20 15 30 15 30 13 29 13 -0.0198 179.948 -180.019 0.0073 0.2237 -179.8654 -61.4812 179.7251 60.918 1.6605 -178.532 -61.556 179.4247 60.509 0.0248 -179.9375 -179.9439 0.0937 -0.0204 179.9967 179.9535 -0.0294 179.9919 0.0123 0.0261 -179.9535 0.0304 -179.958 -180.0109 0.0008 0.0084 -179.9598 179.9901 0.0219 0.0104 -179.9979 -179.9692 0.0225 0.2547 -179.7248 -179.757 0.2634 179.9585 -0.1026 -0.0616 179.8773 -179.9721 0.0219 0.0474 -179.9587 -0.0054 -179.9946 179.9745 -0.0147 0.011 179.9986 -179.9805 0.0071 179.9201 0.0115 -0.0182 -179.9268 0.0172 179.9946 -179.9768 0.0006 -0.0603 -179.8607 179.8533 0.0529 -179.8956 0.1261 -0.0676 179.9541 -0.0137 179.9987 179.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,18,19,11,13,15,20,14,21,10,6,8,9,17,16,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s9;s6;s1s4s8;s8;s10;s10;s2s14;s3s16;s11;s13s18;s15s17;s5s9;s2;s3;s11;s13;s14;s15;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666985 0.000000 6.342328 2.863013 0.000000 2.252621 5.811409 7.967935 0.000000 4.808672 7.121965 7.110792 6.886472 0.000000 2.332132 6.745341 8.027130 3.538167 3.823292 0.000000 1.407838 5.349070 6.551959 3.431907 3.463321 1.477818 0.000000 2.339270 6.966062 8.620966 2.484677 5.239136 1.424936 2.342502 0.000000 2.381825 4.959602 5.653318 4.608713 2.590239 2.599116 1.354920 3.680176 0.000000 2.882868 3.727309 4.178723 5.068645 3.493791 3.941315 2.509718 4.796251 1.475882 0.000000 3.695046 7.929346 8.974448 4.820810 3.530621 1.384232 2.617105 2.435194 3.333754 4.800319 0.000000 1.447126 5.802604 7.699750 1.191573 5.751841 2.354510 2.338256 1.477661 3.609709 4.316480 3.667167 0.000000 3.697099 8.288049 10.001741 3.241643 6.176761 2.453813 3.666075 1.382963 4.964909 6.154718 2.850276 2.590484 0.000000 2.745723 2.458617 3.743775 4.603160 4.777517 4.474477 3.019829 4.984348 2.501439 1.408641 5.563299 4.135941 6.360637 0.000000 4.198792 4.185109 3.614315 6.360770 3.593230 5.048082 3.712521 6.020150 2.494977 1.403285 5.709310 5.615640 7.347613 2.430863 0.000000 3.996432 1.384466 2.511049 5.595417 5.831448 5.852967 4.391686 6.301413 3.779064 2.428601 6.940320 5.321959 7.672812 1.392542 2.803764 0.000000 5.045720 2.373489 1.372368 6.807183 5.892125 6.660997 5.186713 7.291453 4.290029 2.814171 7.607071 6.438248 8.674021 2.439412 2.426254 1.423757 0.000000 4.667254 9.122598 10.322123 5.238056 4.809669 2.397212 3.837236 2.765037 4.712128 6.163024 1.411220 4.223310 2.436393 6.829821 7.103662 8.215202 8.953002 0.000000 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AuxInfo=1/0/N:23,22,18,19,11,13,15,20,14,21,10,6,8,9,17,16,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s9;s6;s1s4s8;s8;s10;s10;s2s14;s3s16;s11;s13s18;s15s17;s5s9;s2;s3;s11;s13;s14;s15;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761287 0.000000 6.625934 2.940913 0.000000 2.356061 6.057070 8.469696 0.000000 4.855846 7.313003 7.177686 6.979147 0.000000 2.337348 6.857073 8.185120 3.589426 3.763919 0.000000 1.418596 5.440859 6.727559 3.522709 3.483432 1.469018 0.000000 2.338729 7.096905 8.862373 2.495531 5.188040 1.427685 2.336380 0.000000 2.432957 5.018500 5.729623 4.754721 2.637645 2.616804 1.393680 3.710238 0.000000 3.008762 3.776812 4.256324 5.317360 3.540089 3.985863 2.579960 4.876772 1.476055 0.000000 3.736974 8.081527 9.103661 4.880218 3.427148 1.417586 2.649225 2.455220 3.374419 4.847842 0.000000 1.473513 5.954389 8.043517 1.238692 5.770873 2.365863 2.361871 1.467702 3.677813 4.462002 3.699836 0.000000 3.718316 8.453245 10.270664 3.206225 6.121607 2.486208 3.687656 1.408291 5.020181 6.256874 2.877969 2.584279 0.000000 2.842586 2.470530 3.784217 4.833502 4.931171 4.571976 3.108393 5.096882 2.548016 1.426487 5.694932 4.276293 6.503426 0.000000 4.427962 4.239108 3.666714 6.744312 3.515133 5.123034 3.833674 6.169052 2.507305 1.427012 5.738713 5.868790 7.512273 2.443170 0.000000 4.165553 1.406715 2.540545 5.929179 5.973476 5.978621 4.513973 6.466697 3.838897 2.475322 7.082174 5.540994 7.867728 1.406793 2.833218 0.000000 5.296051 2.427503 1.390064 7.249858 5.957943 6.795628 5.339753 7.497101 4.349872 2.874212 7.721643 6.737270 8.904795 2.461058 2.462128 1.436255 0.000000 4.699287 9.284458 10.470465 5.255841 4.696827 2.428866 3.862219 2.784871 4.752689 6.216390 1.411958 4.238702 2.456259 6.966398 7.147856 8.368579 9.083564 0.000000 4.704323 9.457482 11.001016 4.587329 5.903813 2.834476 4.274234 2.414457 5.433907 6.820235 2.477173 3.821228 1.410648 7.318730 7.928016 8.719087 9.613839 1.422223 0.000000 5.364485 3.715823 2.352917 7.562013 4.855028 6.399163 5.029150 7.332599 3.796735 2.456051 7.106260 6.837496 8.711875 2.805652 1.400233 2.447462 1.417404 8.510080 9.227484 0.000000 3.716336 6.243327 6.436380 5.922166 1.197092 3.010686 2.399457 4.375758 1.440643 2.477492 3.128940 4.748000 5.483951 3.812549 2.816295 4.951028 5.131845 4.525154 5.531288 4.215861 0.000000 4.235160 1.468537 4.408265 5.009174 7.739878 6.525104 5.243894 6.471399 5.207683 4.275671 7.866089 5.161905 7.739970 2.849457 5.116440 2.457984 3.764831 8.927297 8.883783 4.905446 6.583364 0.000000 7.225908 2.760784 1.476653 8.773541 8.479618 9.051286 7.582862 9.544888 6.763840 5.300649 10.098330 8.547957 10.940679 4.488751 4.973489 3.087690 2.523467 11.418688 11.806191 3.755004 7.644186 4.123563 0.000000 4.305312 8.230919 8.894226 5.783434 2.531322 2.196880 2.999597 3.458228 3.264152 4.706670 1.091694 4.562742 3.969421 5.773348 5.350510 7.100470 7.543139 2.174759 3.460644 6.748945 2.560654 8.207756 10.006267 0.000000 4.237736 8.818252 10.863630 3.055402 7.178361 3.472332 4.508241 2.176266 5.886450 7.016054 3.972322 2.870381 1.094537 7.079829 8.335326 8.389375 9.527380 3.460231 2.194951 9.465579 6.482556 7.946404 11.415564 5.063865 0.000000 2.065149 2.718216 4.690680 3.802370 5.364779 4.160249 2.792475 4.402641 2.760914 2.169484 5.439311 3.383757 5.781885 1.088856 3.427564 2.163343 3.447537 6.588701 6.742717 3.894492 4.179422 2.491295 5.175818 5.722866 6.243848 0.000000 4.995554 5.332923 4.508701 7.350975 2.783214 5.206106 4.119680 6.416842 2.726286 2.193101 5.552001 6.358435 7.678256 3.444051 1.094327 3.927381 3.442100 6.955743 7.900465 2.155906 2.435578 6.189153 5.897250 4.972356 8.590357 4.344129 0.000000 5.736752 10.230886 11.238583 6.346322 4.951693 3.420414 4.790094 3.880099 5.513769 6.989804 2.165259 5.333024 3.441503 7.858782 7.786079 9.247406 9.862902 1.095282 2.178029 9.175374 5.035595 9.945342 12.258884 2.488244 4.360453 7.562669 7.458530 0.000000 5.741183 10.502163 12.093019 5.355900 6.854377 3.929005 5.367451 3.414499 6.524023 7.914849 3.458992 4.743912 2.176703 8.399475 9.013341 9.796596 10.706477 2.182142 1.094762 10.319181 6.565918 9.873137 12.884195 4.349812 2.537663 7.794357 8.958105 2.498701 0.000000 6.419705 4.573792 2.496166 8.643818 5.276055 7.299034 5.985045 8.311918 4.682452 3.454220 7.882868 7.889524 9.671744 3.899129 2.176806 3.426467 2.148994 9.294696 10.103972 1.093796 4.850887 5.864083 3.971626 7.411436 10.464747 4.987983 2.496974 9.881967 11.188085 0.000000 3.786213 2.135066 4.904838 4.459465 7.510877 6.062826 4.851983 5.942207 4.950010 4.185025 7.415048 4.628989 7.180398 2.835960 5.155325 2.781273 4.126803 8.427313 8.337458 5.121079 6.342875 1.106300 4.762761 7.810031 7.366848 2.291516 6.183157 9.454698 9.310217 6.119835 0.000000 5.239743 2.048930 4.842055 5.713682 8.831931 7.557413 6.313705 7.405129 6.307405 5.347427 8.917984 6.035679 8.618844 3.922174 6.104138 3.332174 4.476392 9.938718 9.818426 5.741113 7.679861 1.099773 4.216249 9.290639 8.731099 3.584922 7.190308 10.972669 10.777124 6.622291 1.805993 0.000000 3.787610 2.135176 4.902957 4.466970 7.503045 6.060008 4.849022 5.942578 4.944788 4.179918 7.410308 4.632560 7.181118 2.831277 5.150592 2.777429 4.122971 8.423484 8.336001 5.116914 6.335957 1.106283 4.750178 7.803427 7.369598 2.288381 6.178412 9.449803 9.309086 6.115951 1.806923 1.806056 0.000000 7.068380 2.519165 2.136419 8.467984 8.702393 8.993491 7.540685 9.390993 6.833586 5.414335 10.099372 8.326899 10.767580 4.467165 5.262068 3.103308 2.867010 11.382584 11.691721 4.165024 7.806835 3.733138 1.101500 10.078842 11.185643 5.026000 6.233206 12.258306 12.755708 4.510809 4.212917 3.725372 4.564966 0.000000 8.291082 3.857671 2.041097 9.873079 9.218398 10.052030 8.583448 10.598501 7.688139 6.213146 11.049504 9.631024 11.999124 5.516365 5.707406 4.131847 3.352198 12.392192 12.831229 4.382281 8.465270 5.194807 1.100781 10.895221 12.495611 6.252039 6.533251 13.200617 13.914585 4.338579 5.830768 5.198309 5.820800 1.812007 0.000000 7.070158 2.549755 2.136084 8.479886 8.676674 8.984547 7.532861 9.388877 6.819817 5.401919 10.084878 8.331672 10.765560 4.465522 5.242842 3.108385 2.859762 11.369548 11.684296 4.146342 7.785705 3.762374 1.101856 10.059456 11.187955 5.030514 6.209767 12.242056 12.748611 4.487820 4.605011 3.764654 4.218625 1.798894 1.811564 0.000000 0.5324816 0.1398377 0.1109125 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11316 LenP2D= 36082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.01D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 242 242 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1047.64121550218 -1047.73326546383 -0.092049961645 -1047.79451030878 -0.061244844953 -1047.31999622964 0.474514079136 -1047.92935743438 -0.609361204738 -1047.95860988868 -0.029252454294 -1047.96559723229 -0.006987343614 -1047.96649019674 -0.000892964449 -1047.96655611162 -0.000065914877 -1047.96656235207 -0.000006240449 -1047.96654848431 0.000013867752 -1047.96654716288 0.000001321429 -1047.96654902734 -0.000001864453 -1047.96654901726 0.000000010078 -1047.96654905993 -0.000000042667 -1047.96654906519 -0.000000005264 -1047.96654906583 -0.000000000642 -1047.96654906588 -0.000000000048 -1047.96654906589 -0.000000000011 -1047.96654907 19 1.044167026816e+03 -5.984863627491e+03 2.122885282094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.63692189e-01 -8.05902260e-01 -7.33579077e-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 30 31 32 33 34 35 36 8 8 8 8 7 6 6 6 6 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 -0.003828556 0.008233530 0.004750294 0.001404263 -0.003948172 -0.004834905 -0.000661503 0.001754600 0.002006821 -0.005439791 -0.076127004 -0.025785748 0.029608333 0.081385782 0.022956682 -0.021944622 -0.010429580 -0.002284172 0.024562850 -0.013007764 -0.008778862 -0.019045343 0.002807551 0.001963585 -0.017727163 0.018784316 0.008510519 0.013821341 -0.001243322 -0.003671650 0.012488463 0.016933141 0.004795382 0.013765790 0.056247806 0.018539637 0.012986177 -0.007986766 -0.003300903 0.000425309 -0.005789598 -0.006272416 -0.002155423 0.009902679 0.007295046 -0.005883025 0.005112408 0.004891948 0.004087226 0.009839648 0.009256129 -0.001094672 0.016869898 0.005606615 0.009316198 -0.014852084 -0.005412284 0.006910244 0.003776285 0.003105745 -0.025042731 -0.078982662 -0.019571651 -0.010907486 -0.002396080 -0.001510875 -0.018247198 0.001565750 0.003388161 -0.000704129 0.001025161 0.000374255 -0.000064562 -0.002285775 -0.000752032 -0.002573654 0.000975938 0.001733209 0.002628833 0.001994784 0.000957192 0.001264583 0.000849161 0.000177738 0.002686072 -0.000179415 -0.000262608 -0.002321682 -0.000143461 0.000616596 0.005610072 0.000198050 -0.006977307 0.003726154 -0.005380682 -0.005582459 0.006170795 -0.004521160 0.001036880 -0.003994173 -0.002561959 -0.002846751 -0.006389356 -0.003904089 -0.002459645 -0.003437633 -0.004516913 -0.001658167 0.081385782 0.016993855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.98935452998 -1047.98936489032 -0.000010360337 -1047.98936491734 -0.000000027020 -1047.98936491524 0.000000002098 -1047.98936496002 -0.000000044777 -1047.98936496553 -0.000000005510 -1047.98936496569 -0.000000000158 -1047.98936496572 -0.000000000028 -1047.98936496571 0.000000000007 -1047.98936497 9 1.042952589609e+03 -5.929254238071e+03 2.095822384499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834272 -18.805031 -18.804392 -18.785088 -14.028844 -10.046339 -10.003125 -9.983340 -9.980023 -9.972342 -9.964155 -9.957519 -9.955489 -9.949847 -9.947336 -9.941948 -9.938700 -9.938327 -9.936796 -9.936487 -9.916306 -9.913902 -9.913675 -1.031303 -0.986587 -0.971143 -0.969834 -0.853430 -0.815586 -0.798434 -0.761990 -0.730744 -0.716225 -0.696506 -0.692855 -0.655491 -0.644913 -0.616404 -0.603045 -0.580007 -0.562265 -0.550458 -0.530934 -0.497438 -0.495821 -0.477413 -0.467255 -0.448473 -0.443555 -0.437601 -0.433268 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1.20541 0.37179 0.25624 0.38721 1.13230 0.85940 0.94350 0.89547 0.98405 1.19074 1.25924 0.18343 0.37398 0.43728 1.13255 0.85910 0.98204 0.85071 1.29345 1.04522 1.03065 0.42116 0.24888 0.31184 1.16043 0.82961 0.94904 0.78293 0.84806 0.96934 0.89033 0.20823 0.18417 0.21403 1.17431 0.81376 0.75063 0.47689 0.90035 0.88780 0.83163 -0.10559 -0.04010 0.10580 1.17440 0.81367 0.76215 0.41948 0.92184 0.79066 0.81985 -0.06602 0.02365 0.12538 1.17426 0.81383 0.74630 0.47394 0.91998 0.87636 0.84422 -0.04242 -0.01727 0.12926 1.17426 0.81383 0.74698 0.45366 0.92515 0.85791 0.85007 -0.13380 0.03408 0.14089 1.17431 0.81382 0.74815 0.46040 0.87656 0.89077 0.84367 -0.13585 -0.14158 0.06815 1.17437 0.81398 0.75374 0.57326 0.91125 0.89267 0.81121 -0.02497 0.18395 0.20655 1.17462 0.81376 0.80022 0.24272 0.83205 0.82972 0.78306 0.20553 0.09817 0.13578 1.17439 0.81399 0.75437 0.57955 0.91224 0.89086 0.80417 0.07963 0.17520 0.19726 1.17426 0.81387 0.74161 0.61539 0.90997 0.90197 0.83779 0.05991 0.21707 0.24761 1.17436 0.81398 0.74941 0.57350 0.92352 0.88341 0.81312 0.06761 0.17176 0.20917 1.17440 0.81389 0.76446 0.33252 0.91875 0.80121 0.82644 0.01251 -0.00108 0.12690 1.17443 0.81391 0.77211 0.34891 0.76470 0.91240 0.85575 -0.02040 0.05544 0.13972 1.17444 0.81407 0.75794 0.54273 0.93144 0.86986 0.79259 0.07560 0.11089 0.17764 1.17442 0.81414 0.75635 0.53859 0.94452 0.85960 0.79765 0.13687 0.04351 0.15490 1.17433 0.81405 0.74836 0.55910 0.93078 0.87688 0.82413 0.06274 0.15360 0.20952 1.17458 0.81347 0.78281 0.37562 0.80581 0.88926 0.83271 0.25165 0.17757 0.19929 1.17436 0.81429 0.74904 0.69272 0.90938 0.81931 0.90329 0.17571 0.13263 0.16565 1.17438 0.81427 0.75290 0.67948 0.83350 0.85356 0.93802 0.13346 0.13342 0.17980 0.51065 0.21586 0.51125 0.22052 0.50892 0.16654 0.51376 0.23156 0.51419 0.24640 0.51418 0.24472 0.51051 0.23132 0.51079 0.25277 0.51298 0.24598 0.51082 0.25310 0.51176 0.25011 0.51373 0.25799 0.51187 0.25204 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 30 31 32 33 34 35 36 O O O O N C C C C 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 -0.320555 -0.290882 -0.259391 -0.175600 -0.036161 0.204545 0.214939 0.081538 0.136975 0.401593 -0.295990 0.084372 -0.381676 -0.519456 -0.379828 0.229997 0.183031 -0.247198 -0.220551 -0.353494 -0.302757 -0.536362 -0.492778 0.273491 0.268231 0.324544 0.254673 0.239414 0.241100 0.258175 0.236439 0.241041 0.236084 0.238131 0.228274 0.236092 0.00000 -6.20295507e-03 -7.03026665e-01 -4.34123232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0158 -1.7869 -1.1034 2.1002 -93.8166 -142.5305 -138.7950 6.6943 2.7974 -4.6498 31.2308 -17.4831 -13.7476 6.6943 2.7974 -4.6498 96.3774 -62.1374 -9.0755 -18.7548 -53.8894 -28.6368 -2.0287 -19.3936 -4.5245 -17.8504 -7519.3240 -1994.0517 -938.9836 306.9566 259.8226 147.8215 -649.5983 249.4842 -602.8653 -1823.9383 -1741.1940 -518.6162 -98.2613 69.6912 44.7195 0 -1047.989365 6.047E-9 2.55E-5 23.2193052,-12.9982739,-10.2210313,4.9770357,2.079786,-3.4569977 C01 [X(C18H13N1O4)] -0.006203 -0.7030267 -0.4341232 @ 0.000009269 -0.000021644 -0.000011148 0.000013020 -0.000006953 -0.000002510 -0.000017485 0.000021291 -0.000051259 -0.000021428 0.000000544 -0.000012980 -0.000052181 -0.000107489 -0.000063428 -0.000032901 0.000001501 0.000010832 -0.000012379 0.000024177 -0.000003798 -0.000022180 -0.000000050 -0.000009371 -0.000018659 0.000016642 0.000007326 0.000015297 -0.000011019 -0.000031227 0.000045180 0.000002389 0.000011895 0.000019968 -0.000022304 0.000011315 0.000043999 0.000006178 -0.000000974 0.000000239 0.000002064 0.000020617 -0.000009510 0.000008532 0.000017720 -0.000005940 0.000027771 0.000008323 -0.000021769 -0.000067048 0.000003168 -0.000020589 0.000023408 0.000016261 0.000004048 -0.000030103 -0.000022146 0.000032778 0.000036873 0.000024954 0.000061673 0.000110690 0.000073447 -0.000003343 0.000008815 -0.000022145 0.000001336 0.000000137 0.000036423 -0.000005789 -0.000001301 -0.000003048 -0.000017834 -0.000002240 -0.000006097 0.000004955 0.000000534 -0.000005665 0.000006398 -0.000002640 0.000003683 0.000011228 -0.000007263 -0.000005902 0.000005494 0.000012670 0.000010272 0.000001528 -0.000004414 -0.000000279 -0.000005823 -0.000007886 0.000006962 0.000001672 -0.000002580 -0.000003810 -0.000007109 -0.000003760 -0.000001158 -0.000005119 0.000005478 -0.000002866 0.000002998 -0.000008585 0.000000335 -0.000001043 -0.000002417 -0.000003722 294.1968999999998 AuxInfo=1/0/N:23,22,18,19,11,13,15,20,14,21,10,6,8,9,17,16,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s9;s6;s1s4s8;s8;s10;s10;s2s14;s3s16;s11;s13s18;s15s17;s5s9;s2;s3;s11;s13;s14;s15;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000271416 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,18,19,11,13,15,20,14,21,10,6,8,9,17,16,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s9;s6;s1s4s8;s8;s10;s10;s2s14;s3s16;s11;s13s18;s15s17;s5s9;s2;s3;s11;s13;s14;s15;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18991.inp" -scrdir="/scratch/" chk=000271416-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 000271416 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 16 16 16 16 14 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 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 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| 0.000124 0.000043 0.044121 0.013165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1742.4898888983 256 604 256 80 80 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 36 36 36 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 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,18,19,11,13,15,20,14,21,10,6,8,9,17,16,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s9;s6;s1s4s8;s8;s10;s10;s2s14;s3s16;s11;s13s18;s15s17;s5s9;s2;s3;s11;s13;s14;s15;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761287 0.000000 6.625935 2.940913 0.000000 2.356061 6.057070 8.469696 0.000000 4.855846 7.313004 7.177686 6.979147 0.000000 2.337347 6.857072 8.185120 3.589426 3.763919 0.000000 1.418595 5.440859 6.727559 3.522709 3.483432 1.469018 0.000000 2.338729 7.096905 8.862373 2.495531 5.188040 1.427685 2.336380 0.000000 2.432957 5.018500 5.729623 4.754721 2.637645 2.616804 1.393680 3.710238 0.000000 3.008762 3.776813 4.256325 5.317360 3.540089 3.985863 2.579960 4.876772 1.476054 0.000000 3.736974 8.081527 9.103662 4.880218 3.427148 1.417586 2.649226 2.455220 3.374419 4.847842 0.000000 1.473513 5.954389 8.043518 1.238691 5.770873 2.365863 2.361871 1.467702 3.677813 4.462002 3.699835 0.000000 3.718315 8.453245 10.270664 3.206225 6.121607 2.486208 3.687656 1.408291 5.020181 6.256873 2.877969 2.584278 0.000000 2.842586 2.470530 3.784218 4.833502 4.931172 4.571976 3.108393 5.096883 2.548016 1.426487 5.694932 4.276293 6.503426 0.000000 4.427962 4.239108 3.666714 6.744312 3.515134 5.123034 3.833674 6.169052 2.507306 1.427013 5.738713 5.868790 7.512273 2.443171 0.000000 4.165553 1.406715 2.540546 5.929179 5.973477 5.978621 4.513973 6.466698 3.838897 2.475323 7.082174 5.540994 7.867728 1.406793 2.833219 0.000000 5.296051 2.427503 1.390065 7.249858 5.957943 6.795628 5.339753 7.497101 4.349871 2.874213 7.721643 6.737270 8.904795 2.461058 2.462128 1.436255 0.000000 4.699288 9.284459 10.470466 5.255842 4.696827 2.428867 3.862219 2.784871 4.752689 6.216390 1.411959 4.238703 2.456260 6.966399 7.147857 8.368580 9.083564 0.000000 4.704322 9.457482 11.001016 4.587328 5.903812 2.834476 4.274234 2.414456 5.433907 6.820235 2.477172 3.821228 1.410648 7.318730 7.928016 8.719086 9.613839 1.422223 0.000000 5.364485 3.715823 2.352918 7.562013 4.855028 6.399163 5.029150 7.332599 3.796735 2.456051 7.106261 6.837496 8.711875 2.805652 1.400233 2.447463 1.417404 8.510081 9.227484 0.000000 3.716336 6.243327 6.436381 5.922166 1.197092 3.010686 2.399457 4.375758 1.440643 2.477492 3.128940 4.748001 5.483952 3.812550 2.816295 4.951028 5.131846 4.525154 5.531287 4.215861 0.000000 4.235160 1.468536 4.408265 5.009174 7.739878 6.525103 5.243893 6.471400 5.207682 4.275670 7.866089 5.161905 7.739970 2.849456 5.116440 2.457983 3.764831 8.927297 8.883782 4.905446 6.583364 0.000000 7.225908 2.760785 1.476652 8.773542 8.479619 9.051286 7.582862 9.544889 6.763840 5.300650 10.098331 8.547958 10.940679 4.488752 4.973489 3.087690 2.523467 11.418689 11.806191 3.755004 7.644187 4.123564 0.000000 4.305312 8.230919 8.894227 5.783433 2.531322 2.196880 2.999597 3.458227 3.264152 4.706670 1.091693 4.562741 3.969421 5.773348 5.350511 7.100470 7.543140 2.174758 3.460643 6.748945 2.560654 8.207756 10.006268 0.000000 4.237736 8.818252 10.863631 3.055402 7.178361 3.472333 4.508241 2.176266 5.886450 7.016054 3.972322 2.870381 1.094537 7.079829 8.335326 8.389375 9.527380 3.460231 2.194951 9.465579 6.482557 7.946405 11.415564 5.063865 0.000000 2.065149 2.718216 4.690681 3.802370 5.364779 4.160248 2.792475 4.402642 2.760913 2.169484 5.439311 3.383757 5.781885 1.088856 3.427564 2.163343 3.447537 6.588701 6.742716 3.894492 4.179422 2.491295 5.175818 5.722866 6.243848 0.000000 4.995554 5.332924 4.508702 7.350975 2.783214 5.206106 4.119680 6.416843 2.726287 2.193102 5.552002 6.358435 7.678257 3.444052 1.094328 3.927382 3.442100 6.955743 7.900465 2.155907 2.435578 6.189153 5.897251 4.972356 8.590358 4.344129 0.000000 5.736752 10.230886 11.238584 6.346322 4.951693 3.420415 4.790095 3.880100 5.513770 6.989805 2.165259 5.333025 3.441503 7.858783 7.786079 9.247407 9.862902 1.095282 2.178029 9.175375 5.035596 9.945342 12.258885 2.488244 4.360454 7.562670 7.458530 0.000000 5.741183 10.502162 12.093019 5.355899 6.854377 3.929005 5.367451 3.414498 6.524023 7.914848 3.458992 4.743911 2.176703 8.399475 9.013341 9.796596 10.706477 2.182142 1.094762 10.319181 6.565918 9.873137 12.884195 4.349811 2.537663 7.794356 8.958105 2.498701 0.000000 6.419705 4.573792 2.496166 8.643818 5.276055 7.299034 5.985045 8.311919 4.682452 3.454220 7.882868 7.889524 9.671744 3.899129 2.176806 3.426467 2.148994 9.294697 10.103972 1.093796 4.850887 5.864083 3.971626 7.411437 10.464747 4.987983 2.496975 9.881967 11.188085 0.000000 3.786213 2.135066 4.904838 4.459466 7.510876 6.062825 4.851982 5.942207 4.950009 4.185025 7.415047 4.628989 7.180398 2.835960 5.155324 2.781273 4.126803 8.427313 8.337457 5.121078 6.342875 1.106299 4.762761 7.810030 7.366849 2.291516 6.183157 9.454698 9.310216 6.119835 0.000000 5.239742 2.048930 4.842055 5.713682 8.831930 7.557412 6.313704 7.405129 6.307404 5.347426 8.917983 6.035679 8.618843 3.922173 6.104138 3.332173 4.476391 9.938718 9.818425 5.741113 7.679860 1.099772 4.216249 9.290639 8.731099 3.584921 7.190308 10.972669 10.777123 6.622291 1.805993 0.000000 3.787609 2.135176 4.902957 4.466970 7.503045 6.060007 4.849021 5.942578 4.944787 4.179918 7.410307 4.632560 7.181118 2.831276 5.150592 2.777428 4.122970 8.423484 8.336000 5.116914 6.335956 1.106283 4.750179 7.803426 7.369598 2.288380 6.178412 9.449803 9.309085 6.115951 1.806923 1.806056 0.000000 7.068380 2.519164 2.136418 8.467984 8.702392 8.993490 7.540684 9.390993 6.833585 5.414334 10.099371 8.326899 10.767580 4.467164 5.262068 3.103308 2.867010 11.382584 11.691720 4.165024 7.806834 3.733138 1.101500 10.078842 11.185643 5.026000 6.233206 12.258306 12.755707 4.510808 4.212917 3.725372 4.564966 0.000000 8.291082 3.857670 2.041096 9.873079 9.218398 10.052029 8.583448 10.598502 7.688138 6.213146 11.049504 9.631024 11.999123 5.516364 5.707405 4.131847 3.352198 12.392192 12.831228 4.382280 8.465270 5.194807 1.100780 10.895221 12.495611 6.252039 6.533251 13.200617 13.914584 4.338578 5.830767 5.198308 5.820800 1.812007 0.000000 7.070158 2.549756 2.136084 8.479886 8.676674 8.984547 7.532860 9.388877 6.819817 5.401919 10.084878 8.331672 10.765559 4.465521 5.242842 3.108385 2.859762 11.369548 11.684296 4.146341 7.785705 3.762374 1.101856 10.059456 11.187956 5.030514 6.209768 12.242056 12.748611 4.487819 4.605011 3.764654 4.218625 1.798895 1.811564 0.000000 C18H13NO4 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 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,18,19,11,13,15,20,14,21,10,6,8,9,17,16,7,12,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36OOOO1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s9;s6;s1s4s8;s8;s10;s10;s2s14;s3s16;s11;s13s18;s15s17;s5s9;s2;s3;s11;s13;s14;s15;s18;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5324816 0.1398377 0.1109125 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= 13530 NPrTT= 70647 LenC2= 11316 LenP2D= 36082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.01D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1047.67791532752 -1047.75130485832 -0.073389530800 -1047.78580507319 -0.034500214872 -1047.37891187188 0.406893201318 -1047.96392519635 -0.585013324478 -1047.97794834908 -0.014023152731 -1047.98745229011 -0.009503941028 -1047.98926451007 -0.001812219962 -1047.98940792723 -0.000143417155 -1047.98941638320 -0.000008455975 -1047.98935650807 0.000059875137 -1047.98935402624 0.000002481824 -1047.98935727630 -0.000003250060 -1047.98935721192 0.000000064382 -1047.98935735261 -0.000000140688 -1047.98935736064 -0.000000008029 -1047.98935736275 -0.000000002110 -1047.98935736288 -0.000000000137 -1047.98935736292 -0.000000000039 -1047.98935736 19 1.042952586191e+03 -5.929254269762e+03 2.095822437310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587909. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.66D+03 5.54D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 7.61D+02 7.55D+00. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.80D+00 1.88D-01. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.76D-03 7.77D-03. 95 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.21D-06 1.31D-04. 22 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 9.93D-11 1.43D-06. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.03D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 551 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 504.272 -24.330 264.071 0.097 0.051 90.449 1178.260 -175.245 689.397 0.875 0.258 139.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3316.800S 2018-03-15T23:08:43.000+01:00 -18.83427 -18.80502 -18.80438 -18.78508 -14.02885 -10.04634 -10.00314 -9.98334 -9.98001 -9.97236 -9.96416 -9.95752 -9.95549 -9.94985 -9.94734 -9.94195 -9.93870 -9.93833 -9.93679 -9.93648 -9.91631 -9.91390 -9.91367 -1.03130 -0.98658 -0.97114 -0.96983 -0.85343 -0.81559 -0.79844 -0.76199 -0.73074 -0.71623 -0.69650 -0.69285 -0.65549 -0.64491 -0.61640 -0.60305 -0.58001 -0.56226 -0.55046 -0.53093 -0.49744 -0.49582 -0.47741 -0.46725 -0.44847 -0.44355 -0.43760 -0.43327 -0.42548 -0.42221 -0.41283 -0.40845 -0.40572 -0.39523 -0.39309 -0.37807 -0.37259 -0.36336 -0.35247 -0.35179 -0.34810 -0.34456 -0.33779 -0.32592 -0.32460 -0.31718 -0.30639 -0.30482 -0.29768 -0.29317 -0.27719 -0.26723 -0.25962 -0.25297 -0.23857 -0.21695 -0.18591 -0.12878 -0.09015 -0.04304 -0.03688 -0.03384 -0.02990 -0.00964 0.01793 0.04804 0.05445 0.05658 0.07792 0.08609 0.09285 0.09325 0.09683 0.10230 0.11310 0.11801 0.12283 0.12704 0.14285 0.14563 0.15652 0.16074 0.16194 0.16836 0.17366 0.17889 0.18225 0.18910 0.19829 0.20061 0.20662 0.20948 0.21484 0.22503 0.22683 0.23832 0.24263 0.24665 0.25438 0.25714 0.25988 0.26726 0.27299 0.27616 0.28186 0.28668 0.28968 0.29253 0.29861 0.30965 0.31539 0.31573 0.32908 0.33742 0.33832 0.34915 0.35444 0.35963 0.36116 0.36278 0.36394 0.36997 0.37853 0.38193 0.38911 0.39458 0.40017 0.40753 0.41322 0.41623 0.41657 0.42186 0.42780 0.45186 0.45397 0.45968 0.46120 0.46715 0.49141 0.50033 0.50134 0.51707 0.52206 0.53574 0.54534 0.56332 0.56941 0.58380 0.58705 0.60173 0.61234 0.62527 0.62815 0.63147 0.64478 0.67440 0.68498 0.68573 0.71119 0.71723 0.72916 0.75166 0.76024 0.78918 0.79389 0.80131 0.81180 0.82969 0.84139 0.86284 0.86573 0.87433 0.88459 0.89837 0.92083 0.94220 0.95789 0.96831 0.97638 0.99260 1.00978 1.02863 1.03454 1.03518 1.05448 1.06045 1.06712 1.08235 1.08717 1.10589 1.11736 1.12622 1.14188 1.16882 1.18416 1.20635 1.22284 1.22875 1.25270 1.25551 1.31492 1.33647 1.37921 1.43995 1.45738 1.53245 1.67893 1.73487 1.77246 1.79482 22.22407 22.39792 22.46424 22.48546 22.51311 22.52214 22.54951 22.55305 22.57293 22.60897 22.62378 22.64555 22.67102 22.69233 22.72791 22.75477 22.76745 22.79495 31.49481 41.51346 41.52688 41.54154 41.55738 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 30 31 32 33 34 35 36 O O O O N C C C C 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 -0.320530 -0.290942 -0.259429 -0.175629 -0.036135 0.204362 0.214909 0.081599 0.136988 0.401568 -0.296027 0.084425 -0.381627 -0.519392 -0.379890 0.230185 0.183231 -0.247206 -0.220595 -0.353470 -0.302823 -0.536437 -0.492745 0.273503 0.268221 0.324477 0.254685 0.239417 0.241129 0.258147 0.236451 0.241039 0.236096 0.238109 0.228268 0.236067 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 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.320530 -0.290942 -0.259429 -0.175629 -0.036135 0.204362 0.214909 0.081599 0.136988 0.401568 -0.022524 0.084425 -0.113407 -0.194915 -0.125205 0.230185 0.183231 -0.007789 0.020534 -0.095323 -0.302823 0.177149 0.209700 0.00000 4.83465524e-02 -8.24580043e-01 2.47258168e-02 5.04271578e+02 -2.43301536e+01 2.64071137e+02 9.65444932e-02 5.07663060e-02 9.04486507e+01 -20.2845 -3.8342 -1.0252 -0.0004 0.0004 0.0006 6.9224 27.1560 34.3378 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.1765 27.1443 34.3286 69.6638 79.5705 94.2092 107.2295 144.7804 147.7746 155.7566 173.7661 191.7275 206.7272 212.4080 215.3881 251.6425 291.4150 293.4679 302.6248 360.5940 366.5680 406.6788 418.3588 449.8112 450.6433 462.2972 493.0226 531.8283 551.4370 555.4262 566.2168 603.4930 618.7897 642.5164 655.6245 690.4186 708.4961 728.1840 733.0626 743.4632 761.4874 784.3283 803.4937 824.5206 863.1713 896.0160 901.4413 912.3842 953.2712 967.4983 976.0903 989.5051 1007.0342 1018.9108 1065.0928 1069.2741 1100.5824 1107.9506 1109.8429 1126.8823 1155.9114 1159.5752 1178.0131 1185.8630 1192.6069 1249.0345 1263.4457 1278.8934 1299.3584 1306.8245 1379.8550 1408.2622 1422.3811 1438.5778 1450.1922 1452.0833 1456.9157 1458.8678 1460.8474 1467.4114 1473.5134 1503.3929 1556.6906 1572.7543 1586.1879 1611.9896 1615.4132 1719.9542 2160.8939 2972.4062 3005.2030 3064.7224 3116.3852 3129.4226 3130.0536 3142.3774 3150.9692 3155.6263 3172.3921 3174.3515 3193.6724 3209.7250 2.9060 5.0960 6.9466 5.9684 8.1306 3.5351 4.6326 11.7149 5.2431 5.3064 2.0507 1.3650 4.3623 5.2552 6.1483 2.0108 7.4985 2.3856 4.4087 4.5499 6.2649 7.3889 3.2815 5.1742 7.7394 3.4818 6.6299 8.0117 6.7013 5.7590 8.2042 4.6357 8.6432 6.9101 5.1356 5.4450 7.7028 6.3586 7.5252 3.4199 4.6905 1.4122 7.7866 1.4711 8.0674 1.3683 1.4999 6.8546 1.3673 8.6455 1.3894 6.5085 1.3421 2.6967 5.0415 3.3059 2.5973 1.2441 1.2577 1.9828 1.3390 1.5850 1.1940 2.0307 1.8957 3.4670 2.4622 2.7387 1.5601 2.0613 4.7487 6.2511 2.1440 1.2225 1.7482 2.3216 1.0528 2.5234 1.0910 1.0484 1.1007 2.5713 7.2463 8.7269 6.9843 7.0002 6.7075 12.8733 12.6353 1.0321 1.0282 1.1044 1.1051 1.1009 1.1057 1.0868 1.0884 1.0916 1.0986 1.0961 1.0956 1.0900 0.0007 0.0022 0.0048 0.0171 0.0303 0.0185 0.0314 0.1447 0.0675 0.0758 0.0365 0.0296 0.1098 0.1397 0.1681 0.0750 0.3752 0.1211 0.2379 0.3486 0.4960 0.7200 0.3384 0.6168 0.9260 0.4384 0.9495 1.3351 1.2006 1.0468 1.5497 0.9947 1.9499 1.6808 1.3006 1.5292 2.2781 1.9865 2.3826 1.1137 1.6025 0.5119 2.9619 0.5892 3.5414 0.6472 0.7181 3.3619 0.7321 4.7680 0.7799 3.7546 0.8019 1.6495 3.3696 2.2270 1.8536 0.8998 0.9128 1.4835 1.0541 1.2557 0.9763 1.6826 1.5886 3.1868 2.3157 2.6391 1.5518 2.0741 5.3271 7.3043 2.5557 1.4906 2.1661 2.8841 1.3166 3.1642 1.3718 1.3301 1.4081 3.4241 10.3460 12.7183 10.3533 10.7173 10.3128 22.4374 34.7618 5.3725 5.4713 6.1119 6.3236 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