Gaussian 09 GINC-KIMIK2033 CBGUSER 000178192 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 577.5706988000001 0 1 AuxInfo=1/0/N:19,20,22,26,16,18,17,27,28,21,23,25,24,29,2,7,8,9,4,5,6,10,11,12,1,15,14,13,3/E:(1,2)(6,7)(12,13)(16,17,18,19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,26.2,28.1/rA:34IClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3CCCC3C3CHHHHH/rB:;;;;;;;;;;;;;;;;;s16s18;s16s17;s13s14s16;s17s18;s3s14s15;s4s5s6s17;s7s8s9s18;s1s14;s15;s2s3s27;s10s11s12s27;s19;s20;s22;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17231.inp" -scrdir="/scratch/" chk=000178192.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178192 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 34 127 35 32 19 19 19 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 1 1 1 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 22 26 26 27 27 26 28 23 28 24 24 24 25 25 25 29 29 29 21 21 23 26 23 27 19 20 21 20 22 24 19 22 25 30 31 32 33 34 28 29 2.1403 1.7093 1.6892 1.7149 1.365 1.3659 1.366 1.366 1.3659 1.3649 1.3702 1.3714 1.3715 1.2388 1.4264 1.4335 1.4827 1.2764 1.3812 1.3949 1.3949 1.4546 1.3949 1.3947 1.4914 1.3949 1.3949 1.4914 1.0874 1.0872 1.0876 1.0948 1.0922 1.3791 1.4777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 21 21 23 23 19 19 20 20 20 22 19 19 22 16 16 18 16 16 17 13 13 14 17 17 18 3 3 14 4 4 4 5 5 6 7 7 7 8 8 9 1 1 1 14 14 33 15 15 28 2 2 3 10 10 10 11 11 12 3 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 28 23 26 26 27 20 21 21 22 24 24 22 25 25 18 30 30 17 31 31 14 16 16 18 32 32 14 15 15 5 6 17 6 17 17 8 9 18 9 18 18 14 33 34 33 34 34 28 29 29 3 27 27 11 12 27 12 27 27 87.2276 119.9088 120.1918 119.8994 106.5902 119.9983 119.9881 120.0136 120.0007 120.005 119.9943 119.9984 120.0021 119.9995 119.9986 119.5259 120.4755 119.9996 119.6102 120.3872 125.6655 115.3925 118.9259 120.0044 120.0001 119.9956 113.9055 120.6738 125.4207 105.5532 105.5484 112.6294 105.1055 113.5984 113.6289 105.1095 105.5504 113.6247 105.5565 113.5956 112.6281 110.1236 113.4247 107.3622 111.9429 110.5931 103.0839 115.9044 117.8598 126.2357 120.8175 129.5782 109.6039 104.9684 104.9558 113.1563 104.5004 114.1208 114.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 28 28 23 23 23 23 26 26 21 21 26 26 21 21 21 23 23 23 27 27 23 23 20 20 21 21 19 19 21 21 19 19 20 20 22 22 24 24 20 20 24 24 20 20 20 22 22 22 22 22 25 25 19 19 25 25 19 19 19 22 22 22 15 15 29 29 15 15 15 28 28 28 3 3 3 3 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 27 23 23 28 28 21 21 21 21 23 23 23 23 26 26 26 26 26 26 23 23 27 27 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 24 24 19 19 19 19 22 22 22 22 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 14 15 2 27 13 16 13 16 3 15 3 15 1 33 34 1 33 34 3 14 28 29 18 30 18 30 17 31 17 31 13 14 13 14 16 31 16 31 18 32 18 32 4 5 6 4 5 6 16 30 16 30 17 32 17 32 7 8 9 7 8 9 2 3 2 3 10 11 12 10 11 12 -179.9825 -0.0483 179.8756 0.0614 -0.0017 -178.4719 179.9935 1.5233 179.9247 -0.0058 -0.0706 179.9989 -96.1809 136.6568 22.3206 83.8143 -43.3479 -157.6841 0.0169 179.943 0.0361 -179.9814 0.0094 -179.9789 -179.99 0.0217 -0.0147 -179.3813 179.9847 0.6181 91.3811 -89.9947 -88.6184 90.0059 0.011 179.3727 -179.995 -0.6333 -0.002 179.9901 -179.9961 -0.0039 -119.9558 120.1026 0.0019 60.0382 -59.9033 179.9959 -0.0004 179.9878 -179.9889 -0.0007 -0.0033 -179.9954 179.9852 -0.0069 -0.0032 120.0977 -119.9594 -179.9917 -59.8908 60.0521 -179.8632 -0.0702 0.1559 179.9489 60.0628 -59.8907 -179.9814 -119.9566 120.0899 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 18336 NPrTT= 94568 LenC2= 13553 LenP2D= 41588. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 317 RedAO= T EigKep= 6.04D-04 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00053 0.00397 0.00644 0.00880 0.01073 0.01372 0.01647 0.01693 0.01700 0.01939 0.02045 0.02097 0.02127 0.02168 0.02174 0.02235 0.02253 0.02345 0.02684 0.03217 0.04317 0.04966 0.05819 0.08729 0.10544 0.10639 0.10662 0.10886 0.10963 0.11144 0.11317 0.15139 0.15829 0.15858 0.15956 0.16226 0.16438 0.19547 0.22260 0.22753 0.23315 0.23507 0.23838 0.23914 0.24608 0.24804 0.24894 0.24971 0.25017 0.25025 0.25067 0.25087 0.25215 0.25323 0.25572 0.25744 0.26549 0.27090 0.28399 0.29999 0.31794 0.33255 0.33333 0.33981 0.34441 0.34841 0.35009 0.35118 0.35129 0.35156 0.36228 0.36671 0.37264 0.42285 0.42695 0.44270 0.44594 0.45861 0.46540 0.46680 0.47285 0.47842 0.50277 0.50568 0.50703 0.50885 0.51233 0.51630 0.51777 0.51861 0.52204 0.57699 0.66510 0.68594 0.85953 RFO step: Lambda=-1.09769767D-08. 1 2 3 0.00124266 0.00000158 0.00000000 0.00000149 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 R31 R32 R33 R34 R35 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 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 4.24040 3.35092 3.45654 3.44295 2.68726 2.66455 2.67026 2.66384 2.68760 2.66994 2.67830 2.67397 2.65917 2.39528 2.68227 2.68095 2.74889 2.49664 2.64211 2.68057 2.67132 2.84280 2.67149 2.66109 2.84944 2.65960 2.66958 2.84865 2.06724 2.07125 2.06708 2.07224 2.06931 2.61870 2.83669 1.49779 2.09091 2.17502 2.01649 1.96248 2.08788 2.02232 2.16656 2.11383 2.07505 2.09400 2.10896 2.09408 2.07988 2.09354 2.08584 2.10353 2.08754 2.11149 2.08349 2.08602 2.08802 2.10815 2.07411 2.10322 2.10550 2.16030 2.01331 2.10956 1.85657 1.85147 1.95227 1.87179 1.96531 1.95910 1.85577 1.87249 1.96549 1.85104 1.95299 1.95867 1.98678 1.78775 1.84872 1.91866 1.94248 1.97461 2.00502 2.02444 2.25373 2.06231 2.27478 1.94599 1.85352 1.86568 1.94651 1.86673 1.95333 1.97120 3.12074 -0.01546 -3.13894 0.01646 0.04913 -3.14056 -3.04828 0.04521 0.07887 -3.06840 -3.10302 0.03290 -1.77430 2.51509 0.31332 1.40979 -0.58401 -2.78578 0.01024 -3.12613 0.00352 -3.13625 -0.03438 3.08229 -3.05939 0.05728 0.02011 -3.08212 3.03492 -0.06732 0.71470 -2.37874 -2.30443 0.88531 0.00632 3.10919 3.12137 -0.05894 -0.01829 -3.13107 -3.13306 0.03734 -1.40547 2.78793 0.67346 1.70989 -0.37990 -2.49436 0.02248 -3.09393 -3.09382 0.07296 0.00380 3.11655 3.12030 -0.05014 -0.41550 1.67390 -2.53069 2.75097 -1.44282 0.63577 -3.14095 -0.01533 -0.00147 3.12415 1.02477 -1.04892 3.12636 -2.11468 2.09481 -0.01310 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00000 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 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00008 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00007 0.00005 -0.00001 0.00001 0.00008 -0.00010 -0.00002 -0.00017 0.00019 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00004 0.00003 0.00002 -0.00005 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00008 -0.00006 0.00004 -0.00003 0.00006 -0.00009 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00005 0.00004 0.00003 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00005 -0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00008 0.00002 0.00008 0.00002 -0.00007 -0.00011 -0.00008 -0.00007 -0.00012 -0.00008 0.00001 0.00006 -0.00003 0.00006 -0.00002 0.00000 0.00008 0.00011 0.00002 -0.00012 -0.00008 -0.00022 0.00052 0.00047 0.00062 0.00057 -0.00003 0.00010 0.00020 0.00034 0.00004 -0.00006 -0.00019 -0.00029 0.00287 0.00269 0.00276 0.00310 0.00292 0.00298 0.00004 0.00001 -0.00008 -0.00010 -0.00004 0.00005 0.00007 0.00017 0.00143 0.00148 0.00146 0.00132 0.00137 0.00134 0.00007 0.00003 -0.00003 -0.00007 0.00058 0.00058 0.00056 0.00068 0.00068 0.00066 -0.00006 0.00001 0.00006 0.00002 -0.00004 0.00005 -0.00001 0.00004 -0.00001 -0.00003 0.00004 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2.83669 1.49777 2.09093 2.17495 2.01653 1.96248 2.08787 2.02240 2.16648 2.11383 2.07484 2.09421 2.10897 2.09410 2.07985 2.09353 2.08589 2.10349 2.08756 2.11144 2.08352 2.08605 2.08805 2.10809 2.07410 2.10318 2.10554 2.16029 2.01331 2.10958 1.85661 1.85147 1.95234 1.87178 1.96528 1.95903 1.85580 1.87248 1.96550 1.85102 1.95301 1.95864 1.98671 1.78782 1.84877 1.91867 1.94243 1.97458 2.00501 2.02446 2.25371 2.06225 2.27482 1.94602 1.85352 1.86567 1.94651 1.86675 1.95335 1.97117 3.12076 -0.01536 -3.13906 0.01638 0.04902 -3.14069 -3.04836 0.04511 0.07888 -3.06848 -3.10304 0.03279 -1.77441 2.51491 0.31320 1.40971 -0.58416 -2.78587 0.01017 -3.12613 0.00352 -3.13607 -0.03441 3.08229 -3.05933 0.05737 0.02015 -3.08219 3.03487 -0.06746 0.71518 -2.37824 -2.30386 0.88590 0.00631 3.10929 3.12154 -0.05868 -0.01833 -3.13112 -3.13326 0.03713 -1.40269 2.79062 0.67625 1.71284 -0.37704 -2.49141 0.02248 -3.09397 -3.09390 0.07284 0.00384 3.11659 3.12042 -0.05001 -0.41436 1.67509 -2.52953 2.75202 -1.44171 0.63685 -3.14084 -0.01526 -0.00157 3.12401 1.02587 -1.04783 3.12742 -2.11337 2.09611 -0.01182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.006765 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.306313e-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 R31 R32 R33 R34 R35 1 2 3 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 22 26 26 27 27 26 28 23 28 24 24 24 25 25 25 29 29 29 21 21 23 26 23 27 19 20 21 20 22 24 19 22 25 30 31 32 33 34 28 29 2.2439 1.7732 1.8291 1.8219 1.422 1.41 1.413 1.4096 1.4222 1.4129 1.4173 1.415 1.4072 1.2675 1.4194 1.4187 1.4547 1.3212 1.3981 1.4185 1.4136 1.5043 1.4137 1.4082 1.5079 1.4074 1.4127 1.5074 1.0939 1.0961 1.0939 1.0966 1.095 1.3858 1.5011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 21 21 23 23 19 19 20 20 20 22 19 19 22 16 16 18 16 16 17 13 13 14 17 17 18 3 3 14 4 4 4 5 5 6 7 7 7 8 8 9 1 1 1 14 14 33 15 15 28 2 2 3 10 10 10 11 11 12 3 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 28 23 26 26 27 20 21 21 22 24 24 22 25 25 18 30 30 17 31 31 14 16 16 18 32 32 14 15 15 5 6 17 6 17 17 8 9 18 9 18 18 14 33 34 33 34 34 28 29 29 3 27 27 11 12 27 12 27 27 85.8168 119.8003 124.6193 115.5361 112.4415 119.6266 115.8706 124.1345 121.1136 118.8918 119.9772 120.8343 119.9817 119.1684 119.9512 119.5101 120.5231 119.6075 120.9795 119.3751 119.5199 119.635 120.7882 118.8377 120.5054 120.636 123.776 115.3544 120.8689 106.3734 106.0812 111.8569 107.2456 112.604 112.248 106.3276 107.2858 112.6142 106.0569 111.8984 112.2235 113.8339 102.4303 105.9239 109.9311 111.2958 113.1366 114.879 115.9917 129.1292 118.1619 130.3351 111.4972 106.1988 106.8958 111.5267 106.9559 111.9176 112.9413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 28 28 23 23 23 23 26 26 21 21 26 26 21 21 21 23 23 23 27 27 23 23 20 20 21 21 19 19 21 21 19 19 20 20 22 22 24 24 20 20 24 24 20 20 20 22 22 22 22 22 25 25 19 19 25 25 19 19 19 22 22 22 15 15 29 29 15 15 15 28 28 3 3 3 3 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 23 23 28 28 21 21 21 21 23 23 23 23 26 26 26 26 26 26 23 23 27 27 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 24 24 19 19 19 19 22 22 22 22 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 14 15 2 27 13 16 13 16 3 15 3 15 1 33 34 1 33 34 3 14 28 29 18 30 18 30 17 31 17 31 13 14 13 14 16 31 16 31 18 32 18 32 4 5 6 4 5 6 16 30 16 30 17 32 17 32 7 8 9 7 8 9 2 3 2 3 10 11 12 10 11 178.8054 -0.8855 -179.848 0.9433 2.8149 -179.9409 -174.6536 2.5906 4.5188 -175.8065 -177.7899 1.8848 -101.6596 144.1043 17.952 80.7749 -33.4612 -159.6135 0.5867 -179.114 0.2014 -179.6938 -1.9696 176.6023 -175.2899 3.282 1.1523 -176.5927 173.888 -3.8569 40.9491 -136.292 -132.0343 50.7246 0.362 178.1434 178.8414 -3.3772 -1.0482 -179.3973 -179.5112 2.1397 -80.5274 159.7366 38.5865 97.9697 -21.7664 -142.9164 1.2879 -177.2693 -177.2628 4.18 0.218 178.5649 178.7803 -2.8728 -23.8062 95.9073 -144.9981 157.6189 -82.6675 36.427 -179.9629 -0.8782 -0.0843 179.0004 58.715 -60.0986 179.127 -121.1625 120.024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 577.5706988000001 AuxInfo=1/0/N:19,20,22,26,16,18,17,27,28,21,23,25,24,29,2,7,8,9,4,5,6,10,11,12,1,15,14,13,3/E:(1,2)(6,7)(12,13)(16,17,18,19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,26.2,28.1/rA:34IClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3CCCC3C3CHHHHH/rB:;;;;;;;;;;;;;;;;;s16s18;s16s17;s13s14s16;s17s18;s3s14s15;s4s5s6s17;s7s8s9s18;s1s14;s15;s2s3s27;s10s11s12s27;s19;s20;s22;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.340906 0.000000 3.666305 2.977636 0.000000 5.317081 11.311989 8.482344 0.000000 6.532649 11.891803 9.191444 2.174524 0.000000 4.860333 10.329038 7.745015 2.174537 2.168835 0.000000 7.188279 10.397786 7.771719 6.536972 6.556682 7.198827 0.000000 7.010476 11.373302 8.516887 5.298441 5.742186 6.556340 2.168893 0.000000 7.950074 11.925870 9.197986 5.712930 5.299071 6.537297 2.174515 2.174502 0.000000 7.092369 4.307675 4.772551 10.643160 10.428152 9.086121 10.011926 11.249515 11.021040 0.000000 7.699648 4.318291 4.791169 11.213404 11.005258 9.943835 9.234358 10.769760 10.526153 2.174585 0.000000 7.688746 2.869507 4.541079 11.920950 11.981862 10.592324 10.693559 12.000190 12.035435 2.174488 2.168813 0.000000 4.881914 6.667401 4.543729 6.589997 6.225055 5.489110 5.523740 6.624231 6.230756 4.840230 4.855586 6.156522 0.000000 2.993799 5.365968 2.621213 6.365935 6.793156 5.650873 5.649774 6.382109 6.779797 5.245726 5.265239 5.922257 2.372685 0.000000 4.794438 3.998455 2.584996 8.428647 8.505445 7.283849 7.345600 8.482144 8.530930 2.937486 2.953985 3.649497 2.716817 2.409386 0.000000 3.991315 7.816898 5.093401 4.631485 4.648017 4.131604 4.131432 4.647871 4.631419 6.874163 6.903146 7.988914 2.279468 2.481465 4.342072 0.000000 4.675146 9.841525 7.031013 2.377840 2.391844 2.392343 4.807771 4.309024 4.290608 8.834825 9.164677 10.134326 4.390737 4.579462 6.532845 2.416029 0.000000 5.592059 9.865877 7.040992 4.290469 4.309221 4.807817 2.392299 2.391799 2.377763 9.164532 8.912116 10.170003 4.405322 4.579096 6.556072 2.415999 2.415905 0.000000 4.917534 8.563934 5.819539 4.968697 4.987545 4.988256 2.736679 3.467871 3.454364 7.840749 7.531430 8.790127 3.158449 3.330665 5.195940 1.394869 2.789738 1.394905 0.000000 3.842772 8.535833 5.807409 3.454435 3.467965 2.736818 4.988136 4.987304 4.968779 7.452713 7.828693 8.748827 3.138110 3.331124 5.166599 1.394902 1.394895 2.789707 2.415991 0.000000 3.835950 6.500558 3.966963 5.845958 5.861332 5.008924 5.008265 5.860985 5.845498 5.472938 5.490983 6.535598 1.238782 1.426385 2.891191 1.454633 3.747156 3.746925 2.467774 2.468119 0.000000 5.487075 10.444676 7.573548 2.981844 2.998680 3.679006 3.679160 2.998713 2.982070 9.605995 9.646687 10.777111 4.904837 5.089843 7.128886 2.789711 1.394718 1.394868 2.415995 2.415885 4.244344 0.000000 3.694738 4.031087 1.689156 7.681761 8.047612 6.765498 6.799373 7.719498 8.056265 4.077496 4.096178 4.520455 2.873172 1.433533 1.276390 3.797447 5.928880 5.941952 4.629726 4.612907 2.475625 6.493415 0.000000 5.196105 10.761673 8.009003 1.364980 1.365864 1.365966 6.152437 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1.398146 6.094659 8.122189 8.403659 7.072249 6.724351 4.709622 8.880201 2.260660 8.987589 9.523395 4.124398 0.000000 5.667315 1.773230 1.821931 9.638567 10.591160 9.065327 9.082320 9.955970 10.567759 3.570089 3.566936 2.932493 4.379486 3.892553 2.346348 6.142447 8.335646 8.370826 6.986591 6.938593 4.653407 8.981943 2.485747 9.319576 9.401005 4.813420 1.385755 0.000000 5.462943 3.485830 4.145027 9.983976 11.396943 9.736983 10.743333 11.153919 12.045849 1.417297 1.415003 1.407174 6.274238 4.840444 2.459203 7.379667 9.267510 9.689083 8.395770 7.891696 6.072739 10.092675 3.627978 10.016574 10.825765 5.028523 1.501110 2.607512 0.000000 6.377912 8.038548 5.072045 6.089507 6.105391 6.081802 2.465765 3.476422 3.981089 8.444553 8.914401 9.280691 2.635438 3.865243 5.986291 2.176586 3.906588 2.177463 1.093935 3.436124 2.645213 3.444307 4.811207 5.414360 2.741689 4.634407 6.938195 6.708405 8.300557 0.000000 2.885387 8.292074 5.486995 3.202588 4.038046 2.553067 6.117686 6.083227 6.100691 7.768182 7.284065 8.633328 3.907364 3.047714 5.064971 2.189669 2.172554 3.915666 3.448744 1.096060 2.839339 3.441607 4.310758 2.705423 5.422917 2.820576 6.323669 6.648842 7.398565 4.351053 0.000000 7.048467 11.621561 8.548918 3.492233 2.456237 3.972114 4.053095 3.258701 2.560800 11.276892 11.307361 12.370253 6.074331 6.361581 8.705524 3.933651 2.177922 2.183358 3.444444 3.448431 5.430828 1.093853 7.734072 2.741410 2.731238 6.291470 9.962399 10.075592 11.156355 4.349611 4.341751 0.000000 2.701295 6.371040 4.349188 5.889886 7.495513 6.224390 7.624175 7.430993 8.456343 4.234564 4.503078 5.744556 4.358301 2.099055 2.348617 3.979720 5.405129 6.052416 5.042360 4.222230 3.364609 6.219996 2.540340 6.127782 7.281683 1.096581 3.700500 4.617589 4.372695 5.332459 3.891470 7.200795 0.000000 2.753650 7.551990 4.967560 4.243446 5.740111 4.726650 6.303763 5.935567 6.820861 6.034090 6.159525 7.401631 3.923992 2.114740 3.773535 2.592937 3.631203 4.437272 3.653123 2.590021 2.684542 4.441328 3.346491 4.412648 5.744385 1.095033 5.163011 5.790523 6.065204 4.224965 2.485818 5.392788 1.828997 0.000000 0.1591692 0.0565291 0.0448756 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 290 291 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 18336 NPrTT= 94568 LenC2= 13303 LenP2D= 40815. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 317 RedAO= T EigKep= 6.47D-04 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 287 290 291 291 291 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2486.91072962059 -2485.97185067863 0.938878941954 -2487.06527783147 -1.093427152839 -2487.28483315184 -0.219555320367 -2487.38725151959 -0.102418367754 -2487.41486137910 -0.027609859502 -2487.41971681026 -0.004855431164 -2487.42068221485 -0.000965404587 -2487.42075062070 -0.000068405858 -2487.42075536840 -0.000004747693 -2487.42075604545 -0.000000677053 -2487.42075613220 -0.000000086750 -2487.42075613625 -0.000000004049 -2487.42075613752 -0.000000001273 -2487.42075613749 0.000000000035 -2487.42075613760 -0.000000000108 -2487.42075614 16 2.472736768968e+03 -1.220635663345e+04 4.081015530932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 323889 IEndB= 323889 NGot= 939524096 MDV= 939317654 LenX= 939317654 LenY= 939216724 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. Fock matrices will be formed incrementally for 20 cycles. 4.41645597e-02 7.58297684e-02 2.37509660e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 53 17 16 9 9 9 9 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.002919347 -0.019573532 0.012723242 -0.027610266 -0.002408823 0.018035533 -0.008192346 -0.009425373 0.078045966 0.022694187 -0.003566011 0.040050832 0.028161964 0.007341023 -0.033689468 -0.031136607 -0.026809127 -0.005349807 -0.030719707 0.028735117 0.001149693 0.022221185 -0.008507278 0.038776707 0.028404966 0.002390465 -0.034856350 0.010919649 -0.031914045 -0.022603855 0.011601221 0.035720402 -0.013771458 -0.032282384 -0.003085621 0.020224998 -0.022287936 0.003480800 -0.021759450 0.003804688 0.012288603 -0.001495013 -0.025744883 0.003173674 -0.033743295 0.018549338 -0.001343602 0.021290457 -0.003635949 -0.000232309 -0.003420161 -0.003468936 0.001845783 -0.000582391 -0.003726494 0.010522338 0.001141226 -0.004858689 -0.011294961 -0.003188647 -0.010291376 -0.003352944 0.000830101 0.016716195 -0.000637699 0.001861972 0.099716215 0.000675358 -0.000994562 -0.011446463 0.012611316 -0.000634330 -0.011077424 -0.012721110 -0.004550355 -0.001763238 0.019465836 -0.022258320 -0.018586197 0.001816683 -0.006738388 -0.017321857 0.003518002 -0.024124155 -0.000154252 -0.000201604 -0.000074337 -0.001061775 0.005119944 0.000351448 -0.001207741 -0.004481603 -0.000013826 0.005599875 -0.000165680 0.000598881 -0.009943234 -0.005724498 0.005129413 0.005208923 -0.003259526 -0.006362305 0.099716215 0.020247410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2487.49525708823 -2487.49528160465 -0.000024516426 -2487.49528155764 0.000000047017 -2487.49528172510 -0.000000167460 -2487.49528177093 -0.000000045838 -2487.49528179003 -0.000000019096 -2487.49528179062 -0.000000000587 -2487.49528179073 -0.000000000119 -2487.49528179073 0.000000000005 -2487.49528179 9 2.470332313510e+03 -1.206632076473e+04 4.012583447129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 323889 IEndB= 323889 NGot= 939524096 MDV= 939317654 LenX= 939317654 LenY= 939216724 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.91687 1.78845 1.80263 1.79556 0.22804 0.22726 0.22725 0.74564 0.92246 0.83903 0.65078 0.93623 0.77742 0.74120 1.22710 0.98086 1.00444 1.12630 0.82541 1.78905 1.80645 1.79579 0.21179 0.20918 0.21029 0.58412 0.80539 0.67711 0.26561 0.81078 0.43255 1.13105 0.86122 1.03218 0.91439 1.40677 1.37512 1.12134 0.50184 0.47894 0.33054 1.13103 0.86122 1.03155 0.91208 1.10713 1.39979 1.40274 0.32414 0.49463 0.48880 1.13103 0.86123 1.03123 0.91544 1.34308 1.15049 1.41415 0.46365 0.34839 0.49341 1.13103 0.86123 1.03153 0.91270 1.34746 1.37984 1.18227 0.46329 0.47483 0.36866 1.13105 0.86122 1.03232 0.91353 1.39198 1.18569 1.32563 0.48930 0.36948 0.45494 1.13103 0.86123 1.03142 0.91402 1.15845 1.36714 1.38248 0.35113 0.46977 0.48736 1.13104 0.86122 1.03215 0.91446 1.41250 1.17195 1.32040 0.49949 0.36543 0.44080 1.13104 0.86122 1.03242 0.91496 1.41363 1.23035 1.26060 0.49798 0.39576 0.40560 1.13103 0.86121 1.03289 0.90808 1.13447 1.40764 1.36712 0.33647 0.49901 0.46718 1.13256 0.85911 0.97679 0.88320 1.28536 1.01648 1.06272 0.40760 0.37167 0.22652 1.15922 0.83099 0.82722 0.70712 0.95769 1.14841 0.97265 0.06232 0.41700 0.00022 1.15971 0.83030 0.88350 0.75830 0.91556 0.90140 1.12009 -0.05026 0.28682 0.22648 1.17432 0.81388 0.75151 0.44643 0.88752 0.86419 0.86463 -0.08429 -0.03546 0.03567 1.17428 0.81400 0.75568 0.39872 0.92477 0.85747 0.84840 -0.15811 0.03936 0.04266 1.17428 0.81401 0.75619 0.39507 0.91966 0.85470 0.85801 -0.18084 0.01920 0.06631 1.17439 0.81386 0.75425 0.62799 0.91931 0.84358 0.84209 0.11175 0.21071 0.18288 1.17437 0.81383 0.75408 0.59319 0.92454 0.85820 0.82987 0.07559 0.16991 0.18799 1.17451 0.81389 0.78987 0.29740 0.90387 0.75065 0.83612 0.02497 0.18166 0.03689 1.17437 0.81388 0.75262 0.62875 0.97607 0.82248 0.81369 0.20492 0.12266 0.14179 1.17435 0.81422 0.76219 0.45889 0.84960 0.85740 0.85567 -0.05201 0.23947 0.15945 1.17486 0.81370 0.80990 0.38334 0.72770 0.77633 0.78533 0.09733 0.09426 0.08908 1.17486 0.81371 0.81126 0.36921 0.75754 0.78137 0.75074 0.10195 0.09071 0.08971 1.17442 0.81427 0.72819 0.86163 1.00724 0.81613 0.75929 0.32108 0.21935 0.09195 1.17424 0.81424 0.76381 0.23886 0.84592 0.89176 0.88631 -0.09403 0.21331 -0.18569 1.17446 0.81391 0.72880 0.91616 0.80198 0.85764 0.88415 0.10270 0.30134 0.09292 1.17486 0.81372 0.81207 0.36472 0.79492 0.70463 0.78937 0.08508 0.06859 0.11073 0.50542 0.19124 0.50367 0.21224 0.50523 0.19265 0.50049 0.13834 0.50863 0.17385 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 I Cl S F F F F F F F F F O N N C C C C C C C C C C C C C C H H H H H 0.109593 0.083891 0.496585 -0.153400 -0.153117 -0.152104 -0.152826 -0.155154 -0.154036 -0.149454 -0.143564 -0.145110 -0.222002 -0.082847 -0.031910 0.281598 0.302776 0.323404 -0.480797 -0.381575 0.190165 -0.451235 -0.119242 0.248179 0.258950 -0.793550 0.451282 -0.674045 0.281302 0.303338 0.284086 0.302125 0.361170 0.317524 0.00000 5.06745917e-01 2.78996810e-01 -5.06133362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2880 0.7091 -1.2865 1.9537 -221.2093 -197.0691 -205.3882 -0.0552 13.7573 5.8291 -13.3205 10.8198 2.5006 -0.0552 13.7573 5.8291 291.8952 77.1236 -69.2442 41.6137 11.6439 -97.9307 60.7393 27.8774 -16.8855 27.6681 -18899.2832 -2067.8803 -3722.4624 -80.9387 920.1265 -103.3777 804.3481 455.6164 836.6507 -3506.1871 -3783.8734 -936.9064 392.1357 136.9126 -35.1523 0 -2487.4952818 4.261E-9 1.208E-5 -9.9034364,8.0442652,1.8591712,-0.0410398,10.228198,4.3337591 C01 [X(C14H5Cl1F9I1N2O1S1)] 0.5067459 0.2789968 -0.5061334 @ -0.000003353 0.000004495 -0.000005262 0.000000352 -0.000000590 -0.000007449 0.000002761 -0.000004588 -0.000015978 0.000005453 -0.000007416 -0.000020293 0.000033871 0.000000349 -0.000006530 0.000004822 0.000010970 -0.000001277 -0.000006067 0.000003727 -0.000014472 0.000000660 -0.000006546 -0.000003239 -0.000011410 0.000004763 0.000004975 -0.000003137 0.000018702 0.000003590 0.000001301 0.000020015 -0.000013515 0.000000980 -0.000004030 -0.000003876 0.000000983 -0.000000168 -0.000003317 0.000000175 -0.000003958 -0.000023752 0.000002478 -0.000009484 -0.000010022 0.000000219 -0.000003249 0.000006664 0.000024471 0.000005459 -0.000013380 0.000013870 -0.000010807 0.000011575 -0.000010963 -0.000000019 -0.000002782 -0.000003092 0.000000785 0.000001963 -0.000006391 -0.000001794 0.000002659 -0.000009518 0.000006062 -0.000000777 0.000002908 0.000006821 0.000027122 -0.000060276 -0.000000168 0.000044654 0.000017719 0.000000104 0.000012790 -0.000000145 -0.000005073 0.000021448 0.000004369 -0.000009696 -0.000000079 -0.000006783 0.000011018 0.000006469 -0.000001443 -0.000031007 0.000003760 0.000002837 -0.000000112 0.000000917 0.000000498 -0.000000626 -0.000000993 0.000001612 -0.000001120 0.000003630 0.000000555 0.000003633 -0.000003040 -0.000000316 0.000003548 -0.000002182 577.5706988000001 AuxInfo=1/0/N:19,20,22,26,16,18,17,27,28,21,23,25,24,29,2,7,8,9,4,5,6,10,11,12,1,15,14,13,3/E:(1,2)(6,7)(12,13)(16,17,18,19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,26.2,28.1/rA:34IClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3CCCC3C3CHHHHH/rB:;;;;;;;;;;;;;;;;;s16s18;s16s17;s13s14s16;s17s18;s3s14s15;s4s5s6s17;s7s8s9s18;s1s14;s15;s2s3s27;s10s11s12s27;s19;s20;s22;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000178192 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H5ClF9IN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 577.5706988000001 0 1 AuxInfo=1/0/N:19,20,22,26,16,18,17,27,28,21,23,25,24,29,2,7,8,9,4,5,6,10,11,12,1,15,14,13,3/E:(1,2)(6,7)(12,13)(16,17,18,19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,26.2,28.1/rA:34IClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3CCCC3C3CHHHHH/rB:;;;;;;;;;;;;;;;;;s16s18;s16s17;s13s14s16;s17s18;s3s14s15;s4s5s6s17;s7s8s9s18;s1s14;s15;s2s3s27;s10s11s12s27;s19;s20;s22;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19184.inp" -scrdir="/scratch/" chk=000178192-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 000178192 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 34 127 35 32 19 19 19 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 1 1 1 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000247 0.000063 0.098061 0.029596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.947955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3095.9097394061 317 735 317 116 116 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 34 34 34 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 0 577.5706988000001 AuxInfo=1/0/N:19,20,22,26,16,18,17,27,28,21,23,25,24,29,2,7,8,9,4,5,6,10,11,12,1,15,14,13,3/E:(1,2)(6,7)(12,13)(16,17,18,19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,26.2,28.1/rA:34IClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3CCCC3C3CHHHHH/rB:;;;;;;;;;;;;;;;;;s16s18;s16s17;s13s14s16;s17s18;s3s14s15;s4s5s6s17;s7s8s9s18;s1s14;s15;s2s3s27;s10s11s12s27;s19;s20;s22;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.333364 0.000000 5.311581 3.084369 0.000000 4.914951 11.349115 8.552542 0.000000 6.470721 12.187675 9.229292 2.267331 0.000000 4.609358 10.645948 7.884295 2.265409 2.272931 0.000000 8.536842 10.289740 7.400105 6.955086 6.348204 7.113002 0.000000 8.396356 11.375630 8.445895 5.956364 5.659236 6.810132 2.266497 0.000000 8.829833 11.912652 8.879992 6.000973 4.871781 6.245415 2.273079 2.265055 0.000000 5.827429 4.488145 4.910592 10.069053 11.640483 10.138410 10.827425 11.020160 12.157296 0.000000 4.951491 4.474157 4.927639 9.737421 11.243217 9.421324 11.376443 11.670519 12.462806 2.264929 0.000000 6.765010 3.012955 4.723869 11.326675 12.657491 10.968421 11.695330 12.266615 13.120695 2.268948 2.267984 0.000000 5.121212 5.687082 2.627954 6.747006 7.048664 6.134004 4.933761 6.051055 6.270433 6.764190 6.856517 7.137214 0.000000 3.128766 5.605911 2.871189 5.846490 6.869876 5.598524 6.296474 6.661587 7.290303 5.163041 5.177887 6.011053 2.322556 0.000000 3.673388 4.075513 2.675967 7.748897 9.040156 7.514004 8.446309 8.822522 9.625466 2.921330 2.939059 3.688286 4.070380 2.383597 0.000000 4.356389 7.705345 4.653790 4.449169 4.852869 4.230078 4.210857 4.549794 4.819314 7.639060 7.679448 8.517853 2.399041 2.542373 4.924929 0.000000 4.915524 9.944413 6.941048 2.427420 2.428200 2.425640 4.833200 4.455886 4.218973 9.489954 9.294572 10.503428 4.737400 4.565437 6.843053 2.443648 0.000000 6.500497 9.837344 6.773203 4.562915 4.194917 4.788538 2.427688 2.427810 2.424802 9.809083 10.060633 10.812763 4.231903 4.904803 7.251298 2.446700 2.428513 0.000000 5.738318 8.439366 5.385753 5.019116 5.044100 5.026762 2.802600 3.327562 3.653027 8.561519 8.845705 9.474474 2.877752 3.672520 5.981111 1.418496 2.813378 1.407397 0.000000 3.824251 8.560866 5.594224 3.183744 3.703748 2.853464 5.050300 5.014004 5.043596 8.178722 7.946639 9.108241 3.586201 3.192918 5.465245 1.413599 1.413690 2.820291 2.448040 0.000000 4.072019 6.201385 3.156087 5.643573 6.225596 5.234354 5.045314 5.692628 6.080800 6.442488 6.489758 7.130121 1.267529 1.419396 3.666078 1.504343 3.852753 3.784724 2.477376 2.578347 0.000000 6.166742 10.531912 7.462582 3.344948 2.795432 3.645112 3.698647 3.206340 2.844410 10.240646 10.274823 11.292335 5.014612 5.281767 7.637392 2.839856 1.408190 1.412679 2.452460 2.457417 4.337958 0.000000 3.721256 4.225308 1.829122 7.198975 8.229107 6.820658 7.275655 7.842544 8.493331 4.137333 4.155414 4.685326 2.752580 1.418698 1.321166 3.840009 5.948353 6.165814 4.845869 4.556427 2.455384 6.645972 0.000000 5.078276 10.954363 8.051142 1.422036 1.410018 1.413042 6.186868 5.580402 5.180666 10.257114 9.845186 11.291907 6.040616 5.582196 7.683452 3.816660 1.507857 3.814770 4.321136 2.516343 5.093628 2.525573 6.935490 0.000000 7.966150 10.769851 7.765611 5.737124 5.117520 6.114718 1.409644 1.422215 1.412871 10.872661 11.313056 11.896884 5.219229 6.161268 8.436717 3.827800 3.806646 1.507442 2.524588 4.327382 4.998517 2.518693 7.332094 5.043692 0.000000 2.243923 6.584636 4.171636 5.087860 6.532978 5.229379 6.915001 6.810348 7.615852 5.117433 5.108463 6.360281 3.676661 1.454650 2.729767 3.017861 4.406755 5.194490 4.210375 3.165329 2.544940 5.289164 2.430630 5.164494 6.515426 0.000000 4.857601 2.871520 2.662737 9.112584 10.329823 8.744192 9.382847 9.950175 10.722502 2.413168 2.416875 2.424910 4.804651 3.601461 1.398146 6.094659 8.122189 8.403659 7.072249 6.724351 4.709622 8.880201 2.260660 8.987588 9.523395 4.124398 0.000000 5.667316 1.773230 1.821932 9.638567 10.591160 9.065327 9.082320 9.955970 10.567759 3.570089 3.566937 2.932493 4.379486 3.892553 2.346349 6.142447 8.335647 8.370827 6.986591 6.938593 4.653407 8.981944 2.485747 9.319576 9.401005 4.813420 1.385756 0.000000 5.462943 3.485830 4.145027 9.983975 11.396942 9.736982 10.743332 11.153918 12.045849 1.417297 1.415002 1.407174 6.274237 4.840444 2.459203 7.379667 9.267510 9.689083 8.395769 7.891696 6.072739 10.092675 3.627978 10.016573 10.825765 5.028522 1.501110 2.607512 0.000000 6.377912 8.038548 5.072044 6.089508 6.105391 6.081802 2.465765 3.476422 3.981089 8.444554 8.914401 9.280691 2.635438 3.865244 5.986291 2.176586 3.906588 2.177463 1.093935 3.436124 2.645213 3.444308 4.811207 5.414360 2.741689 4.634407 6.938194 6.708405 8.300557 0.000000 2.885387 8.292074 5.486994 3.202587 4.038046 2.553067 6.117686 6.083227 6.100691 7.768182 7.284065 8.633328 3.907364 3.047713 5.064970 2.189669 2.172554 3.915666 3.448744 1.096060 2.839339 3.441608 4.310758 2.705422 5.422917 2.820575 6.323669 6.648842 7.398564 4.351053 0.000000 7.048467 11.621561 8.548918 3.492234 2.456237 3.972115 4.053095 3.258701 2.560800 11.276892 11.307361 12.370253 6.074331 6.361581 8.705524 3.933651 2.177921 2.183358 3.444444 3.448431 5.430828 1.093853 7.734072 2.741410 2.731237 6.291470 9.962399 10.075592 11.156354 4.349611 4.341752 0.000000 2.701295 6.371040 4.349188 5.889886 7.495513 6.224391 7.624174 7.430993 8.456343 4.234565 4.503078 5.744555 4.358301 2.099055 2.348616 3.979719 5.405129 6.052416 5.042359 4.222231 3.364609 6.219996 2.540339 6.127782 7.281683 1.096582 3.700500 4.617589 4.372694 5.332459 3.891469 7.200795 0.000000 2.753650 7.551989 4.967559 4.243446 5.740110 4.726650 6.303763 5.935567 6.820861 6.034090 6.159524 7.401631 3.923992 2.114739 3.773534 2.592937 3.631204 4.437272 3.653123 2.590021 2.684542 4.441329 3.346491 4.412648 5.744386 1.095032 5.163011 5.790523 6.065203 4.224966 2.485817 5.392788 1.828997 0.000000 C14H5ClF9IN2OS 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 0 577.5706988000001 AuxInfo=1/0/N:19,20,22,26,16,18,17,27,28,21,23,25,24,29,2,7,8,9,4,5,6,10,11,12,1,15,14,13,3/E:(1,2)(6,7)(12,13)(16,17,18,19,20,21)(22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,26.2,28.1/rA:34IClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3CCCC3C3CHHHHH/rB:;;;;;;;;;;;;;;;;;s16s18;s16s17;s13s14s16;s17s18;s3s14s15;s4s5s6s17;s7s8s9s18;s1s14;s15;s2s3s27;s10s11s12s27;s19;s20;s22;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1591692 0.0565291 0.0448756 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= 18336 NPrTT= 94568 LenC2= 13303 LenP2D= 40815. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 317 RedAO= T EigKep= 6.47D-04 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2487.00183470722 -2486.67758444898 0.324250258239 -2487.32728531406 -0.649700865081 -2487.29186439247 0.035420921598 -2487.45289566020 -0.161031267739 -2487.49041089005 -0.037515229841 -2487.49423905227 -0.003828162222 -2487.49503417258 -0.000795120308 -2487.49514246473 -0.000108292150 -2487.49514789823 -0.000005433505 -2487.49514907565 -0.000001177415 -2487.49514920557 -0.000000129925 -2487.49514922214 -0.000000016573 -2487.49514922435 -0.000000002208 -2487.49514922464 -0.000000000291 -2487.49514922463 0.000000000013 -2487.49514922 16 2.470332500814e+03 -1.206632042695e+04 4.012583037505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 324397 IEndB= 324397 NGot= 939524096 MDV= 939317146 LenX= 939317146 LenY= 939216216 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523435 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 6.45D+02 9.60D+00. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 2.57D+02 2.49D+00. 102 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.05D+00 1.52D-01. 102 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 2.97D-03 6.20D-03. 102 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 1.56D-06 9.97D-05. 40 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 2.91D-10 1.38D-06. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 6.71D-14 2.37D-08. 1 vectors produced by pass 7 Test12= 2.33D-14 1.00D-09 XBig12= 1.86D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 557 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.271 -12.658 246.392 11.672 -9.227 132.829 550.281 -11.187 521.118 20.060 -46.155 266.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5060.300S 2017-09-14T05:34:37.000+02:00 -100.76071 -88.18403 -24.33556 -24.33517 -24.33339 -24.33307 -24.32806 -24.32792 -24.32191 -24.31411 -24.31381 -18.81473 -14.13189 -14.06435 -10.18547 -10.18527 -10.17554 -10.07934 -10.05342 -10.03253 -10.02203 -10.00806 -9.99843 -9.99772 -9.99759 -9.98879 -9.98735 -9.98633 -9.23922 -7.78357 -7.06593 -7.05088 -7.05017 -5.80575 -5.80124 -5.79462 -1.21844 -1.21838 -1.20388 -1.14465 -1.14454 -1.13694 -1.13686 -1.12899 -1.12167 -1.03343 -0.97245 -0.92556 -0.86945 -0.84884 -0.79100 -0.78674 -0.77579 -0.75446 -0.72529 -0.68877 -0.68536 -0.68130 -0.64814 -0.63758 -0.62137 -0.61045 -0.58745 -0.57327 -0.55331 -0.54529 -0.54481 -0.54383 -0.54194 -0.53035 -0.52702 -0.51748 -0.51205 -0.50733 -0.50201 -0.49460 -0.48412 -0.46438 -0.45121 -0.43649 -0.42753 -0.42052 -0.41861 -0.41745 -0.41693 -0.41565 -0.40919 -0.40770 -0.40450 -0.40221 -0.40169 -0.39844 -0.38986 -0.38812 -0.38687 -0.38401 -0.37972 -0.37559 -0.37398 -0.37126 -0.37081 -0.36970 -0.36519 -0.36279 -0.35520 -0.35353 -0.31780 -0.31141 -0.30656 -0.30470 -0.29641 -0.28784 -0.27512 -0.25861 -0.25485 -0.24993 -0.14539 -0.12974 -0.11990 -0.10800 -0.08152 -0.07083 -0.06175 -0.04391 -0.01506 -0.00456 -0.00237 0.00763 0.01201 0.01713 0.02045 0.02681 0.03101 0.03960 0.04743 0.05365 0.05752 0.06361 0.07601 0.07713 0.09329 0.09479 0.10527 0.11344 0.12214 0.13868 0.14927 0.15770 0.17321 0.17792 0.18072 0.18417 0.19815 0.20719 0.20919 0.21642 0.21981 0.22195 0.22553 0.23729 0.24450 0.24694 0.24951 0.26175 0.26456 0.27319 0.27952 0.28290 0.29182 0.29946 0.30873 0.31354 0.31639 0.32008 0.32704 0.33560 0.33970 0.35078 0.35379 0.35571 0.37168 0.38052 0.38178 0.39461 0.40159 0.40476 0.41260 0.41968 0.42712 0.43936 0.44536 0.45501 0.47231 0.47677 0.48554 0.50340 0.52114 0.53083 0.53930 0.55217 0.56151 0.56630 0.57211 0.58550 0.61132 0.61332 0.63428 0.64328 0.65372 0.66377 0.67868 0.68797 0.69552 0.70237 0.71168 0.72348 0.73144 0.73720 0.74942 0.75177 0.75679 0.76273 0.76748 0.78250 0.78419 0.78632 0.80193 0.81022 0.83171 0.85022 0.86319 0.87478 0.88652 0.88824 0.89369 0.91498 0.92396 0.93899 0.94484 0.94678 0.95453 0.96296 0.97830 0.98657 0.99934 1.00433 1.01716 1.02731 1.03741 1.04231 1.05483 1.05905 1.06327 1.07831 1.08212 1.08522 1.10168 1.10994 1.11511 1.12112 1.13492 1.16564 1.16625 1.20792 1.21467 1.27882 1.29975 1.37549 1.40872 1.45155 1.63128 1.76092 1.76348 1.79159 1.82730 1.83647 1.86126 2.14950 2.16489 2.19978 5.03728 5.07235 5.22842 5.82813 5.85101 5.85980 7.37339 8.81945 12.79406 22.16546 22.25499 22.33843 22.37860 22.38428 22.43487 22.45198 22.45770 22.50633 22.54855 22.60746 22.63750 22.64636 22.73145 31.42696 31.49827 41.48587 52.87542 52.88671 52.88878 52.90409 52.90782 52.92183 53.03129 53.03534 53.05420 191.63569 217.73022 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 I Cl S F F F F F F F F F O N N C C C C C C C C C C C C C C H H H H H 0.109511 0.083891 0.496492 -0.153415 -0.153119 -0.152116 -0.152843 -0.155173 -0.154043 -0.149451 -0.143569 -0.145115 -0.221998 -0.083002 -0.032073 0.281604 0.302788 0.323665 -0.480947 -0.381694 0.190138 -0.451280 -0.118641 0.248265 0.259036 -0.793487 0.451169 -0.674077 0.281313 0.303325 0.284072 0.302099 0.361130 0.317545 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 24 25 26 27 28 29 I Cl S F F F F F F F F F O N N C C C C C C C C C C C C C C 0.109511 0.083891 0.496492 -0.153415 -0.153119 -0.152116 -0.152843 -0.155173 -0.154043 -0.149451 -0.143569 -0.145115 -0.221998 -0.083002 -0.032073 0.281604 0.302788 0.323665 -0.177622 -0.097622 0.190138 -0.149182 -0.118641 0.248265 0.259036 -0.114811 0.451169 -0.674077 0.281313 0.00000 5.52012869e-01 5.34057714e-01 -3.16230261e-02 3.36271270e+02 -1.26581783e+01 2.46391542e+02 1.16723233e+01 -9.22743515e+00 1.32829455e+02 -8.4771 -3.9165 -0.0011 -0.0004 0.0012 2.6671 9.2476 10.5673 13.1018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8867 10.2580 13.0237 17.1082 18.9226 30.1034 36.1601 42.9140 72.9285 86.3605 91.3493 106.8291 115.1319 126.7683 138.3127 140.4815 148.4299 185.3735 225.0122 228.8891 250.8574 262.8301 276.8972 292.2547 308.9364 321.4305 327.1843 332.4937 345.7758 368.4516 382.9045 394.0970 399.0937 423.7081 440.3227 441.4435 473.2631 476.2469 505.7554 512.6815 530.9913 541.6690 577.5238 596.2522 607.7023 614.5806 620.8399 635.4004 636.6334 657.8856 693.9708 699.7405 714.8691 730.2644 786.3734 794.4037 805.5031 897.8116 930.0905 950.5360 958.6934 961.5772 986.5778 995.3867 996.7757 998.6751 1009.4877 1023.3831 1037.3580 1043.0573 1074.7087 1097.4851 1120.7231 1149.1371 1193.4674 1212.5923 1229.7355 1267.1264 1300.3800 1305.0019 1332.3447 1367.3533 1391.4946 1427.2787 1440.8711 1453.1706 1495.7207 1527.4925 1554.6185 1615.0409 1617.7982 3097.2922 3125.5899 3174.1555 3175.8379 3193.1832 19.4795 19.9801 19.1453 19.0199 17.7373 24.3757 15.0294 27.7952 18.3656 14.4007 17.4649 17.5663 16.5755 14.7656 11.3244 9.7717 8.7471 15.7911 8.6687 12.5881 15.0790 14.8698 7.6494 6.3884 7.9837 9.0724 7.1400 10.8467 12.4483 8.4763 12.3516 8.9148 9.3025 9.8695 11.4600 9.5119 12.9026 15.6546 13.2495 8.3023 7.5664 9.7613 9.4153 8.8264 13.4384 12.0176 14.7907 10.2170 9.9297 7.8531 11.4307 2.7923 6.6416 4.9619 11.2492 11.7118 2.4954 2.7942 1.7533 1.4848 1.4301 12.7666 6.3630 8.6082 12.7417 8.6918 9.5352 7.7750 8.7084 11.1484 7.0084 2.7851 3.9098 2.3812 1.9742 1.8548 2.4226 2.2952 1.2566 3.5011 5.2105 5.1213 8.4382 1.1888 3.5920 3.4684 8.7760 11.0892 11.8052 6.1483 6.1813 1.0555 1.0948 1.0928 1.0941 1.1130 0.0009 0.0012 0.0019 0.0033 0.0037 0.0130 0.0116 0.0302 0.0576 0.0633 0.0859 0.1181 0.1295 0.1398 0.1276 0.1136 0.1135 0.3197 0.2586 0.3886 0.5591 0.6052 0.3456 0.3215 0.4489 0.5523 0.4503 0.7065 0.8769 0.6780 1.0670 0.8158 0.8730 1.0439 1.3091 1.0921 1.7027 2.0920 1.9968 1.2857 1.2569 1.6874 1.8502 1.8488 2.9240 2.6744 3.3589 2.4304 2.3712 2.0026 3.2434 0.8056 1.9997 1.5591 4.0985 4.3547 0.9539 1.3270 0.8936 0.7904 0.7744 6.9549 3.6490 5.0251 7.4589 5.1075 5.7251 4.7977 5.5214 7.1462 4.7692 1.9764 2.8933 1.8526 1.6568 1.6069 2.1585 2.1712 1.2520 3.5129 5.4495 5.6415 9.6264 1.4269 4.3938 4.3154 11.5677 15.2443 16.8101 9.4487 9.5318 5.9660 6.3018 6.4869 6.5014 6.6861 0.0332 0.0120 0.4619 0.0462 0.0434 0.2220 0.6164 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