Gaussian 09 GINC-KIMIK2063 CBGUSER 000235240 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.1562999999998 0 1 AuxInfo=1/0/N:15,21,14,16,17,10,12,22,20,18,19,13,11,9,8,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:34OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s3s9;s11;s1s12;s10;s10;s12;s13;s4s16;s5s17s18;s6s14;s15;s7s20s21;s8;s9;s14;s15;s16;s17;s2;s21;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20440.inp" -scrdir="/scratch/" chk=000235240.chk nprocshared=4 mem=3GB #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 000235240 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 20 21 21 8 13 9 29 11 18 31 19 32 20 33 22 34 9 10 23 11 24 14 15 12 13 16 17 20 25 21 26 18 27 19 28 19 22 22 30 1.4742 1.3701 1.419 0.9883 1.2064 1.3839 0.9888 1.3564 1.0075 1.3686 1.0004 1.3788 0.9888 1.5422 1.5063 1.1174 1.5517 1.1183 1.4075 1.3967 1.4711 1.4057 1.4143 1.4093 1.3931 1.0892 1.4034 1.0914 1.3806 1.0931 1.3896 1.0897 1.4344 1.4228 1.3906 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 18 19 20 22 1 1 1 9 9 10 2 2 2 8 8 11 8 8 14 3 3 9 11 11 13 1 1 12 10 10 20 10 10 21 12 12 18 13 13 19 4 4 16 5 5 17 6 6 14 15 15 22 7 7 20 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 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 21 21 21 22 22 22 13 29 31 32 33 34 9 10 23 10 23 23 8 11 24 11 24 24 14 15 15 9 12 12 13 16 16 12 17 17 20 25 25 21 26 26 18 27 27 19 28 28 16 19 19 17 18 18 14 22 22 22 30 30 20 21 21 116.8752 110.3917 111.2385 111.2421 110.8241 111.5873 110.8903 104.7583 105.2587 113.1334 110.7163 111.6441 113.1977 108.4479 102.9448 109.4327 111.5918 111.0704 117.9321 121.1475 120.9193 121.3308 125.2496 113.4184 120.9136 120.0458 119.038 123.4739 113.9896 122.5219 118.8018 122.0283 119.1695 120.5496 119.8713 119.5758 119.1875 118.7615 122.0504 117.7467 120.921 121.3299 125.692 113.1583 121.1497 118.1321 121.5335 120.3338 117.5315 122.4017 120.0665 118.8392 120.122 121.0387 114.2765 124.9008 120.8224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 8 8 29 29 29 31 31 32 32 33 33 34 34 1 1 1 10 10 10 23 23 23 1 1 9 9 23 23 2 2 8 8 24 24 8 8 15 15 8 8 14 14 3 3 9 9 11 11 16 16 11 11 13 13 1 1 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 4 4 16 16 6 6 14 14 15 15 30 30 1 1 1 1 1 2 2 2 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 13 13 9 9 9 18 18 19 19 20 20 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 9 10 23 12 17 8 11 24 16 19 17 18 14 22 20 21 2 11 24 2 11 24 2 11 24 14 15 14 15 14 15 3 12 3 12 3 12 20 25 20 25 21 26 21 26 13 16 13 16 1 17 1 17 18 27 18 27 19 28 19 28 6 22 6 22 22 30 22 30 4 19 4 19 5 18 5 18 5 17 5 17 7 21 7 21 7 20 7 20 -44.5026 -166.8741 75.2717 15.1481 -166.2149 49.3952 -72.2415 170.0128 -0.9715 179.1079 179.3528 -0.3876 -179.4055 0.7916 -178.7118 1.4674 -64.0179 57.0643 -179.5943 53.3412 174.4234 -62.2352 179.5259 -59.3919 63.9495 -154.041 26.3385 85.0596 -94.5609 -40.6292 139.7503 -97.5854 82.0326 138.496 -41.8861 14.8469 -165.5352 -179.2846 0.4746 0.3368 -179.904 179.5413 -1.1216 -0.0679 179.2693 -166.3801 14.2091 14.0195 -165.3913 0.8414 -177.6816 -179.7419 1.7351 177.9119 -1.8107 -1.51 178.7674 -179.4008 1.1533 -0.7493 179.8049 179.8884 -0.3039 0.1222 179.9299 -0.233 179.9126 -179.5721 0.5735 -179.5334 0.3813 0.1797 -179.9056 179.8295 -0.4268 -0.7271 179.0166 0.2695 -179.4653 -179.6551 0.6101 -0.0253 179.8036 -179.8234 0.0055 -179.9263 0.2639 -0.0732 -179.8831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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= 12246 NPrTT= 64044 LenC2= 10257 LenP2D= 33281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.99D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00573 0.00849 0.01131 0.01517 0.01679 0.01751 0.01864 0.01884 0.01932 0.01972 0.01982 0.02014 0.02020 0.02024 0.02064 0.02077 0.02091 0.02105 0.02106 0.02111 0.02125 0.02133 0.02151 0.02205 0.02270 0.02812 0.04715 0.04754 0.05257 0.06287 0.07661 0.08660 0.12979 0.15427 0.15872 0.15997 0.15998 0.16000 0.16001 0.16004 0.16019 0.16038 0.16443 0.17458 0.18928 0.21480 0.22383 0.23236 0.23832 0.24032 0.24510 0.24764 0.24931 0.24992 0.24999 0.25008 0.25038 0.25346 0.25730 0.26019 0.27410 0.31618 0.31761 0.31976 0.33270 0.34461 0.34607 0.34722 0.34870 0.34958 0.35184 0.38231 0.40310 0.40849 0.41361 0.41633 0.41981 0.43863 0.44236 0.45500 0.46145 0.46554 0.46734 0.47364 0.47947 0.48290 0.48588 0.48776 0.49019 0.49711 0.49759 0.49906 0.51623 0.54844 0.92168 RFO step: Lambda=-3.30081485D-07. 1 2 3 0.00110978 0.00000124 0.00000000 0.00000658 0.00000648 0.00000648 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 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.83372 2.65952 2.77805 1.87788 2.39198 2.66974 1.86420 2.62138 1.88073 2.63977 1.87750 2.67233 1.86447 2.93177 2.85779 2.09807 2.92121 2.08088 2.67764 2.67185 2.79374 2.69831 2.69293 2.66498 2.65520 2.07005 2.67192 2.06461 2.63086 2.07294 2.65303 2.06359 2.70725 2.68517 2.65649 2.07322 2.00322 1.89207 1.96111 1.90133 1.89969 1.95630 1.88432 1.88490 1.87733 2.00260 1.88487 1.92570 1.94962 1.90981 1.83941 1.91185 1.93682 1.91508 2.06719 2.12316 2.09214 2.12568 2.15870 1.99793 2.10599 2.10186 2.07484 2.13141 2.03417 2.11756 2.09656 2.12270 2.06393 2.09804 2.09198 2.09276 2.09398 2.04950 2.13957 2.07516 2.10911 2.09879 2.20824 1.97198 2.10296 2.09391 2.08759 2.10163 2.09521 2.09979 2.08814 2.08684 2.09671 2.09963 1.98642 2.19220 2.10451 -0.93574 -3.11051 1.09430 0.38279 -2.76906 0.78539 -1.33471 2.89035 0.00371 -3.13424 3.12844 -0.00175 3.13450 0.00277 -3.12457 0.02855 -1.04129 1.07763 -3.08838 1.06123 -3.10303 -0.98586 -3.06641 -0.94749 1.16969 -2.63209 0.54967 1.54889 -1.55253 -0.58470 2.59706 -1.64241 1.45580 2.49804 -0.68695 0.36779 -2.81719 -3.08739 0.05357 0.01477 -3.12746 3.09642 -0.07547 -0.00444 3.10685 -3.05496 0.12050 0.13096 -2.97677 0.04371 -3.08715 -3.13124 0.02109 3.08889 -0.03584 -0.01944 3.13902 -3.13731 0.02110 -0.00589 -3.13066 3.14017 -0.01122 -0.00082 3.13098 -0.00932 3.13588 -3.12059 0.02460 -3.13463 0.00307 -0.01081 3.12689 -3.14104 -0.01095 -0.01617 3.11393 -0.00236 -3.13250 -3.14055 0.01249 -0.00160 3.12911 -3.13337 -0.00266 -3.14093 0.01291 -0.00295 -3.13229 0.00007 0.00002 -0.00005 -0.00001 0.00015 0.00010 -0.00001 0.00018 0.00000 0.00011 0.00000 0.00004 -0.00001 -0.00005 -0.00002 0.00000 0.00007 -0.00001 -0.00002 0.00006 0.00006 0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00007 0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00005 -0.00005 -0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00007 -0.00014 -0.00002 -0.00006 0.00017 -0.00005 0.00009 -0.00016 0.00006 -0.00011 -0.00001 -0.00006 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0.00181 0.00190 0.00196 -0.00182 -0.00138 -0.00222 -0.00178 -0.00159 -0.00115 0.00026 0.00032 0.00021 0.00026 -0.00012 -0.00063 -0.00006 -0.00058 0.00173 0.00178 0.00127 0.00133 0.00066 0.00039 0.00061 0.00034 -0.00040 -0.00036 -0.00035 -0.00031 -0.00035 -0.00014 -0.00009 0.00012 0.00008 -0.00016 0.00003 -0.00022 -0.00013 -0.00007 0.00038 0.00044 0.00031 0.00011 0.00027 0.00007 0.00024 -0.00016 0.00003 -0.00037 -0.00042 -0.00002 -0.00024 0.00015 -0.00028 -0.00028 -0.00004 -0.00003 0.00018 0.00017 0.00013 0.00012 2.83422 2.65969 2.77785 1.87786 2.39202 2.66997 1.86417 2.62174 1.88073 2.63999 1.87749 2.67235 1.86443 2.93145 2.85766 2.09805 2.92154 2.08087 2.67759 2.67202 2.79402 2.69844 2.69279 2.66500 2.65521 2.07011 2.67185 2.06463 2.63093 2.07296 2.65293 2.06365 2.70720 2.68515 2.65659 2.07329 2.00316 1.89189 1.96098 1.90124 1.89956 1.95631 1.88461 1.88452 1.87733 2.00314 1.88455 1.92556 1.95020 1.90951 1.83979 1.91165 1.93646 1.91500 2.06728 2.12319 2.09201 2.12600 2.15882 1.99751 2.10596 2.10192 2.07481 2.13177 2.03398 2.11739 2.09674 2.12274 2.06371 2.09801 2.09220 2.09257 2.09408 2.04955 2.13942 2.07539 2.10897 2.09871 2.20833 1.97191 2.10294 2.09411 2.08751 2.10150 2.09535 2.09971 2.08808 2.08695 2.09674 2.09949 1.98641 2.19227 2.10444 -0.93432 -3.10970 1.09548 0.38061 -2.77098 0.78173 -1.33830 2.88680 0.00540 -3.13236 3.12828 -0.00152 3.13434 0.00286 -3.12475 0.02836 -1.04048 1.07831 -3.08817 1.06214 -3.10226 -0.98555 -3.06557 -0.94678 1.16993 -2.62988 0.55194 1.55064 -1.55072 -0.58279 2.59903 -1.64423 1.45442 2.49582 -0.68873 0.36620 -2.81834 -3.08713 0.05389 0.01497 -3.12719 3.09630 -0.07611 -0.00450 3.10627 -3.05323 0.12229 0.13223 -2.97544 0.04437 -3.08676 -3.13063 0.02143 3.08849 -0.03620 -0.01978 3.13871 -3.13766 0.02096 -0.00598 -3.13054 3.14025 -0.01139 -0.00079 3.13076 -0.00944 3.13580 -3.12021 0.02504 -3.13432 0.00318 -0.01054 3.12696 -3.14081 -0.01110 -0.01614 3.11356 -0.00278 -3.13252 -3.14080 0.01264 -0.00188 3.12884 -3.13340 -0.00269 -3.14075 0.01308 -0.00282 -3.13218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000030 0.005102 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.205440e-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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 20 21 21 8 13 9 29 11 18 31 19 32 20 33 22 34 9 10 23 11 24 14 15 12 13 16 17 20 25 21 26 18 27 19 28 19 22 22 30 1.4995 1.4074 1.4701 0.9937 1.2658 1.4128 0.9865 1.3872 0.9952 1.3969 0.9935 1.4141 0.9866 1.5514 1.5123 1.1103 1.5458 1.1012 1.4169 1.4139 1.4784 1.4279 1.425 1.4102 1.4051 1.0954 1.4139 1.0925 1.3922 1.097 1.4039 1.092 1.4326 1.4209 1.4058 1.0971 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 18 19 20 22 1 1 1 9 9 10 2 2 2 8 8 11 8 8 14 3 3 9 11 11 13 1 1 12 10 10 20 10 10 21 12 12 18 13 13 19 4 4 16 5 5 17 6 6 14 15 15 22 7 7 20 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 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 21 21 21 22 22 22 13 29 31 32 33 34 9 10 23 10 23 23 8 11 24 11 24 24 14 15 15 9 12 12 13 16 16 12 17 17 20 25 25 21 26 26 18 27 27 19 28 28 16 19 19 17 18 18 14 22 22 22 30 30 20 21 21 114.776 108.4079 112.3633 108.9379 108.8445 112.0879 107.9635 107.9966 107.5632 114.7408 107.9954 110.3347 111.7049 109.4242 105.3907 109.5409 110.9716 109.7258 118.4414 121.6479 119.8708 121.7923 123.6844 114.4732 120.6646 120.428 118.8796 122.1207 116.5492 121.3274 120.1239 121.6215 118.2546 120.2091 119.8616 119.9066 119.9765 117.4279 122.5882 118.8977 120.8433 120.2519 126.5227 112.9864 120.4906 119.9721 119.6103 120.4143 120.0466 120.3093 119.6417 119.567 120.1327 120.2999 113.8133 125.6037 120.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 8 8 29 29 29 31 31 32 32 33 33 34 34 1 1 1 10 10 10 23 23 23 1 1 9 9 23 23 2 2 8 8 24 24 8 8 15 15 8 8 14 14 3 3 9 9 11 11 16 16 11 11 13 13 1 1 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 4 4 16 16 6 6 14 14 15 15 30 1 1 1 1 1 2 2 2 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 13 13 9 9 9 18 18 19 19 20 20 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 9 10 23 12 17 8 11 24 16 19 17 18 14 22 20 21 2 11 24 2 11 24 2 11 24 14 15 14 15 14 15 3 12 3 12 3 12 20 25 20 25 21 26 21 26 13 16 13 16 1 17 1 17 18 27 18 27 19 28 19 28 6 22 6 22 22 30 22 30 4 19 4 19 5 18 5 18 5 17 5 17 7 21 7 21 7 20 7 -53.6141 -178.2191 62.6985 21.932 -158.6554 44.9996 -76.4733 165.6046 0.2124 -179.5789 179.2462 -0.1005 179.5933 0.1585 -179.0246 1.6358 -59.6617 61.7437 -176.9512 60.8039 -177.7907 -56.4856 -175.6924 -54.287 67.0181 -150.8078 31.4937 88.7448 -88.9536 -33.5007 148.8008 -94.1029 83.4111 143.1269 -39.3591 21.0731 -161.413 -176.8946 3.0694 0.846 -179.19 177.4118 -4.3244 -0.2544 178.0094 -175.0361 6.9044 7.5033 -170.5562 2.5042 -176.8806 -179.4067 1.2086 176.9802 -2.0534 -1.1136 179.8528 -179.7549 1.2089 -0.3374 -179.3736 179.9183 -0.6431 -0.0469 179.3918 -0.5338 179.6725 -178.7969 1.4095 -179.6012 0.1759 -0.6192 179.1578 -179.9686 -0.6272 -0.9265 178.4149 -0.1351 -179.4789 -179.9405 0.7157 -0.0915 179.2848 -179.5286 -0.1523 -179.9623 0.7395 -0.169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.1562999999998 AuxInfo=1/0/N:15,21,14,16,17,10,12,22,20,18,19,13,11,9,8,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:34OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s3s9;s11;s1s12;s10;s10;s12;s13;s4s16;s5s17s18;s6s14;s15;s7s20s21;s8;s9;s14;s15;s16;s17;s2;s21;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987314 0.000000 4.108089 3.185387 0.000000 5.511100 6.531047 5.266693 0.000000 4.686272 6.632641 6.425625 2.690596 0.000000 5.941922 5.897180 7.542743 11.257097 10.565987 0.000000 6.250005 6.293660 8.772755 11.716995 10.584874 2.724894 0.000000 1.474172 2.473024 3.559337 6.405804 6.000444 4.858028 5.663158 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0.62896 0.92033 0.92862 0.72743 0.15597 0.18233 0.01409 1.17430 0.81391 0.75208 0.38176 0.89272 0.85656 0.87236 -0.18713 0.00189 -0.10323 1.17450 0.81370 0.78801 0.29081 0.92631 0.88638 0.70660 0.06297 0.07669 0.16590 1.17419 0.81390 0.74391 0.39596 0.91430 0.90318 0.85337 -0.12832 -0.18168 0.27166 1.17436 0.81380 0.77189 0.31381 0.78524 0.96890 0.81347 -0.01687 -0.06170 0.18374 1.17427 0.81403 0.74476 0.55070 0.90885 0.86358 0.88399 0.12844 0.24243 0.23316 1.17432 0.81402 0.74716 0.54945 0.93033 0.84750 0.85983 0.11099 0.17128 0.17372 1.17426 0.81403 0.74053 0.57950 0.92226 0.93884 0.79534 0.18072 0.14659 0.24210 1.17423 0.81407 0.74204 0.55939 0.90502 0.94183 0.82393 0.11432 0.20175 0.24638 1.17430 0.81397 0.76319 0.30034 0.75814 0.95372 0.86977 0.00358 -0.00874 0.21980 1.17439 0.81395 0.77707 0.29454 0.91996 0.82662 0.81362 -0.01710 0.00655 0.19780 1.17435 0.81394 0.77175 0.29212 0.86832 0.85503 0.84726 0.00638 0.10905 0.08919 1.17428 0.81410 0.74367 0.51985 0.91667 0.86347 0.87570 0.03801 0.22225 0.19543 1.17432 0.81399 0.76749 0.29668 0.78208 0.88709 0.90642 0.00023 0.12962 0.10143 0.50923 0.23983 0.50552 0.21109 0.51369 0.22347 0.51458 0.23664 0.50843 0.21745 0.50689 0.20433 0.48634 0.16234 0.51715 0.25607 0.47599 0.14242 0.46255 0.14440 0.46916 0.14697 0.47783 0.14803 -1.1472 3.3565 1.5740 3.8807 -85.3653 -138.4329 -124.9261 14.2230 8.4813 7.6202 30.8761 -22.1914 -8.6847 14.2230 8.4813 7.6202 -79.0211 51.8604 12.5187 29.2896 28.9199 61.8321 10.6657 16.7722 11.6613 29.4410 -6676.8204 -1720.9490 -464.3731 518.1929 300.0764 12.6276 -78.3331 61.6717 -63.4531 -1600.6185 -1547.5893 -337.1928 85.7219 47.5006 64.0935 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 0 292.1562999999998 AuxInfo=1/0/N:15,21,14,16,17,10,12,22,20,18,19,13,11,9,8,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:34OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s3s9;s11;s1s12;s10;s10;s12;s13;s4s16;s5s17s18;s6s14;s15;s7s20s21;s8;s9;s14;s15;s16;s17;s2;s21;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910890 0.000000 4.193648 3.254481 0.000000 5.619157 6.711673 5.308280 0.000000 4.813398 6.766279 6.488489 2.671396 0.000000 6.081616 6.201909 7.637789 11.313788 10.712681 0.000000 6.431086 6.490161 8.854056 12.036054 11.021473 2.698304 0.000000 1.499538 2.501001 3.643294 6.462407 6.084172 4.943082 5.737186 0.000000 2.467900 1.470079 2.460395 6.307664 6.481083 5.658548 6.500941 1.551428 0.000000 2.436570 3.060038 4.934896 7.885587 7.225019 3.722351 4.227939 1.512279 2.580260 0.000000 2.931752 2.462160 1.265780 5.023037 5.695450 6.989492 7.993998 2.529995 1.545838 3.912154 0.000000 2.481224 3.211239 2.421474 3.780023 4.218174 7.716338 8.522336 2.841377 2.543367 4.315731 1.478383 0.000000 1.407358 3.360365 3.695357 4.215538 3.695304 7.311237 7.824012 2.449097 2.857797 3.729803 2.525410 1.427884 0.000000 3.703166 4.078075 5.516571 8.921453 8.381470 2.427160 3.680189 2.517102 3.392046 1.416948 4.700783 5.314989 4.897292 0.000000 2.817748 3.323282 5.876857 8.387271 7.421857 4.223264 3.772009 2.555357 3.435408 1.413882 4.782597 5.008434 4.194708 2.449974 0.000000 3.762602 4.424736 2.910651 2.505032 3.710072 9.084386 9.942657 4.248822 3.868914 5.731894 2.519978 1.425035 2.456636 6.699783 6.396497 0.000000 2.396592 4.608183 4.891747 3.683729 2.416838 8.361764 8.688904 3.708485 4.259889 4.814641 3.824312 2.474181 1.410246 6.005362 5.063911 2.849806 0.000000 4.217293 5.413541 4.300517 1.412764 2.437311 9.935780 10.626273 5.061605 4.972418 6.475396 3.792490 2.439555 2.810713 7.532574 6.985480 1.392191 2.461667 0.000000 3.684628 5.490884 5.127125 2.372561 1.387177 9.617551 10.062969 4.847661 5.133536 6.092667 4.308514 2.831110 2.423496 7.237619 6.415455 2.452462 1.403922 1.432616 0.000000 4.839994 5.041287 6.816868 10.245015 9.543438 1.396908 2.375171 3.814650 4.621193 2.445474 6.023087 6.646211 6.134742 1.405073 2.826372 8.048949 7.164151 8.845284 8.459440 0.000000 4.206930 4.465664 7.124225 9.790095 8.715437 3.729545 2.508098 3.848726 4.665334 2.451525 6.098666 6.412739 5.596195 2.831026 1.413921 7.807129 6.399273 8.391121 7.772135 2.455111 0.000000 5.035805 5.196582 7.522207 10.629943 9.686840 2.444145 1.414134 4.330068 5.141786 2.819006 6.616186 7.109586 6.421502 2.442975 2.436568 8.529161 7.327375 9.219125 8.688365 1.420933 1.405753 0.000000 2.118028 3.435297 3.648552 6.380151 6.121763 4.965465 6.189795 1.110250 2.168840 2.164848 2.693814 2.952941 2.718442 2.663248 3.412551 4.223263 3.885254 5.034665 4.901584 4.048915 4.584284 4.829900 0.000000 3.437975 2.057406 2.613359 7.172582 7.511791 5.197399 6.326854 2.200529 1.101153 2.834168 2.179726 3.453910 3.900748 3.199887 3.833227 4.680687 5.309746 5.884197 6.150454 4.353804 4.851796 5.056803 2.561601 0.000000 4.083910 4.461319 5.215664 8.838859 8.530605 2.634423 4.527107 2.741074 3.472384 2.198932 4.566789 5.282039 5.072663 1.095423 3.453383 6.586596 6.228366 7.496275 7.346893 2.152073 3.926095 3.425977 2.478954 3.095176 0.000000 2.486571 3.141800 5.854809 7.819662 6.728938 5.315523 4.674076 2.773524 3.527432 2.175080 4.691505 4.687019 3.750992 3.439336 1.092544 5.994813 4.459248 6.450956 5.793419 3.918688 2.175599 3.426668 3.746771 4.172336 4.359617 0.000000 4.637571 4.784730 2.573325 2.831698 4.620948 9.540446 10.556347 4.870321 4.211221 6.362612 2.696224 2.161975 3.436582 7.218570 7.118538 1.096950 3.946087 2.187818 3.464619 8.584113 8.510312 9.153009 4.789252 4.837725 6.999436 6.786747 0.000000 2.619043 5.128615 5.847522 4.542180 2.659716 8.332221 8.424100 4.054928 4.871988 4.881909 4.705298 3.465744 2.181822 6.084500 4.918641 3.941655 1.092003 3.453254 2.169842 7.108173 6.140841 7.126735 4.282089 5.913953 6.429423 4.260417 5.037964 0.000000 2.436960 0.993729 3.750668 6.300279 6.073467 6.605461 6.633132 2.569658 2.017734 3.154749 2.766218 3.034814 2.866407 4.397656 3.140599 4.217257 3.942928 4.993711 4.879631 5.337588 4.371196 5.319540 3.582115 2.875003 4.899031 2.649062 4.759668 4.372898 0.000000 4.852914 5.057340 7.936235 10.317998 9.080747 4.617433 2.789907 4.734342 5.484540 3.445772 6.883664 7.102048 6.202487 3.928108 2.181797 8.456087 6.866058 8.945671 8.235054 3.450376 1.097101 2.176232 5.542463 5.748063 5.023121 2.509508 9.199991 6.501034 4.833333 0.000000 6.151646 6.912292 5.116363 0.986490 3.657103 11.643152 12.495501 6.824422 6.480880 8.295668 5.071352 4.032616 4.749871 9.268498 8.883375 2.624789 4.450415 2.007385 3.238677 10.622846 10.296467 11.082053 6.707103 7.249846 9.109158 8.367062 2.543490 5.387193 6.617694 10.869142 0.000000 5.606085 7.346101 6.718369 2.113758 0.995239 11.505363 11.913252 6.791442 7.042769 8.019207 6.083256 4.628846 4.375564 9.150567 8.283598 3.823939 3.235790 2.437084 1.952146 10.360268 9.606644 10.559875 6.777519 8.040785 9.230919 7.599932 4.563628 3.624490 6.706563 9.994748 3.069575 0.000000 6.785476 6.850032 8.520065 12.150936 11.435442 0.993528 2.152015 5.738497 6.455456 4.403557 7.845299 8.551284 8.074405 3.242449 4.639032 9.939961 9.080123 10.760277 10.376991 1.958318 3.851783 2.451709 5.851707 6.017847 3.598022 5.713439 10.424557 8.974372 7.213379 4.562187 12.509281 12.260152 0.000000 6.772023 6.805288 9.403434 12.381547 11.240507 3.683442 0.986635 6.247324 6.993952 4.745434 8.494597 8.948970 8.172957 4.434765 4.010497 10.360304 8.955427 10.978929 10.342783 3.235189 2.613723 2.005621 6.808044 6.911843 5.364656 4.750121 11.016096 8.616912 6.851263 2.482264 12.879360 12.154487 3.111449 0.000000 0.6875031 0.1245430 0.1136382 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= 233 233 233 233 233 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 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= 12246 NPrTT= 64044 LenC2= 10189 LenP2D= 32950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.12D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1103.62422445379 -1103.63168168028 -0.007457226486 -1103.90774628455 -0.276064604275 -1103.92138064284 -0.013634358289 -1103.98580761378 -0.064426970944 -1103.98988857722 -0.004080963434 -1103.99029157218 -0.000402994964 -1103.99038178575 -0.000090213570 -1103.99039540616 -0.000013620409 -1103.99037759103 0.000017815133 -1103.99038198157 -0.000004390539 -1103.99038017394 0.000001807624 -1103.99038234225 -0.000002168306 -1103.99038240590 -0.000000063646 -1103.99038240677 -0.000000000872 -1103.99038240684 -0.000000000067 -1103.99038240685 -0.000000000011 -1103.99038241 17 1.100036977814e+03 -6.083401594640e+03 2.130426094011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51342840e-01 1.32055325e+00 6.19268684e-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 8 8 8 8 8 8 8 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 0.011435133 0.003090945 0.004201034 0.004419019 0.003507014 0.030947060 -0.031920103 -0.080513864 -0.014975966 -0.022202803 -0.003241314 0.000783701 -0.030773065 0.016498869 0.002199884 0.028598787 -0.003643056 -0.006669234 0.024828112 0.007404529 0.006109600 0.006757543 0.004220195 -0.006441993 -0.000408841 -0.011371712 -0.022175256 -0.003736175 -0.007187377 -0.012121157 0.036817338 0.067518686 0.006956133 -0.002777685 -0.008991528 -0.000129793 -0.007646858 0.014086032 0.003466567 -0.004148629 0.003339002 0.004452136 -0.006001788 0.005496639 0.009476946 -0.000762998 -0.001424315 -0.000876165 0.002412622 -0.006033831 -0.000962392 0.008517553 0.008355005 -0.000411242 0.007970008 -0.012956254 -0.000601014 -0.009152793 0.003762148 0.006353040 -0.004310319 -0.000419461 0.000593162 -0.008441985 -0.009280404 -0.009582294 0.002847472 -0.005318738 0.004848136 -0.008161275 0.008436639 -0.004962145 0.000176362 -0.001953829 -0.003026675 -0.000601178 0.000968955 -0.000876009 0.000082561 -0.002731238 0.000089958 0.000056128 0.000873424 -0.000275175 -0.000826270 0.002452413 0.002594454 0.001939173 0.004335605 0.004829664 -0.002022773 0.002982237 0.000369682 0.011669685 0.000934023 -0.000463383 -0.006644072 -0.001717089 -0.001718632 0.002012111 -0.001478352 -0.002002633 0.080513864 0.014345784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.00705925070 -1104.00729341107 -0.000234160369 -1104.00728666292 0.000006748149 -1104.00729619750 -0.000009534577 -1104.00724613100 0.000050066496 -1104.00724762120 -0.000001490201 -1104.00724605888 0.000001562327 -1104.00724959699 -0.000003538111 -1104.00724974271 -0.000000145719 -1104.00724974309 -0.000000000385 -1104.00724974315 -0.000000000059 -1104.00724974319 -0.000000000034 -1104.00724974 12 1.099040388065e+03 -6.033445120432e+03 2.105951268879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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0.49358 0.34428 0.28331 1.13255 0.85914 0.97737 0.86713 1.30644 1.08348 0.97085 0.42943 0.23649 0.35047 1.13224 0.85956 0.93850 0.90151 1.02219 1.11962 1.32763 0.29565 0.35267 0.53889 1.13230 0.85944 0.94971 0.89794 1.02197 1.14249 1.29316 0.22189 0.37951 0.51285 1.13229 0.85945 0.94791 0.90020 1.00197 1.26165 1.19393 0.21603 0.48596 0.43656 1.13225 0.85954 0.93978 0.90089 1.04973 1.24529 1.17135 0.32663 0.46286 0.39594 1.17445 0.81387 0.74089 0.66629 0.84155 0.78009 0.92775 0.06496 0.03403 0.24488 1.17443 0.81389 0.73805 0.63821 0.91622 0.92879 0.71321 0.15590 0.15184 0.02283 1.17433 0.81393 0.75129 0.39748 0.88401 0.84115 0.88108 -0.19169 0.06087 -0.17107 1.17459 0.81375 0.78761 0.32504 0.91458 0.86944 0.69294 0.06724 0.06540 0.17411 1.17425 0.81392 0.74479 0.41498 0.90757 0.89555 0.84151 -0.12710 -0.19162 0.26535 1.17442 0.81383 0.76955 0.34001 0.77441 0.95568 0.80833 -0.02962 -0.04980 0.19333 1.17430 0.81405 0.74438 0.56363 0.90016 0.84490 0.89675 0.13406 0.24717 0.22121 1.17435 0.81404 0.74854 0.55679 0.91917 0.82975 0.87206 0.11158 0.19026 0.16815 1.17429 0.81404 0.74187 0.58488 0.91270 0.94184 0.78566 0.17001 0.14999 0.23819 1.17425 0.81410 0.74230 0.56485 0.89656 0.94532 0.81926 0.10936 0.19673 0.24649 1.17434 0.81399 0.76170 0.32691 0.74952 0.94836 0.86348 0.00142 -0.01525 0.22139 1.17443 0.81397 0.77538 0.32264 0.90332 0.82459 0.81056 -0.01769 0.00029 0.19903 1.17439 0.81397 0.76999 0.31376 0.87862 0.84410 0.82934 0.00013 0.13241 0.06005 1.17432 0.81413 0.74415 0.53036 0.91056 0.84515 0.88028 0.04103 0.23149 0.16454 1.17438 0.81400 0.76569 0.33179 0.75531 0.87699 0.91845 -0.00474 0.15478 0.08101 0.51200 0.24236 0.51125 0.20527 0.51079 0.23289 0.51402 0.24082 0.50538 0.21681 0.50559 0.20918 0.48392 0.16349 0.51264 0.26503 0.47593 0.14010 0.46881 0.13767 0.47224 0.14184 0.47845 0.14644 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 O O O O O O O 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 -0.289632 -0.405841 -0.213333 -0.488478 -0.411263 -0.435967 -0.484267 -0.288753 -0.253378 0.558621 0.115313 0.260792 0.249871 -0.540607 -0.384685 -0.513463 -0.509213 0.154143 0.193488 0.183244 -0.336002 0.132326 0.245646 0.283482 0.256321 0.245165 0.277806 0.285229 0.352594 0.222331 0.383965 0.393512 0.385923 0.375107 0.00000 -3.49470182e-01 1.27770741e+00 3.90419391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8883 3.2476 0.9923 3.5101 -83.4579 -140.9320 -126.3271 15.6031 12.9616 8.7903 33.4478 -24.0263 -9.4215 15.6031 12.9616 8.7903 -58.8593 46.4065 10.5724 30.3493 19.7039 53.6272 8.5623 18.1855 3.1398 22.5354 -6890.6630 -1670.4769 -553.6939 637.1467 454.8993 2.0577 -33.0418 50.3637 -18.0396 -1705.1830 -1627.5958 -344.7338 110.6037 50.2007 64.1045 0 -1104.0072497 8.716E-9 5.657E-5 24.8675895,-17.8629659,-7.0046236,11.6005329,9.6366239,6.535361 C01 [X(C15H12O7)] -0.3494702 1.2777074 0.3904194 @ 0.000021055 0.000166610 -0.000042768 -0.000086044 -0.000062471 -0.000026966 -0.000055685 -0.000127371 -0.000066477 -0.000109347 0.000025826 -0.000029296 -0.000120516 0.000144483 -0.000003443 0.000092309 -0.000039753 -0.000080231 0.000052872 -0.000007518 0.000007392 0.000027309 -0.000180463 0.000066113 0.000087845 0.000124891 0.000046328 -0.000049477 -0.000003842 -0.000093737 0.000023934 0.000015249 0.000091111 -0.000115423 -0.000000632 -0.000050758 0.000049753 0.000000545 0.000018654 -0.000016563 0.000050477 0.000070851 0.000027430 0.000002855 0.000056719 0.000072916 0.000025214 -0.000000106 -0.000063183 -0.000076146 0.000022740 0.000083584 0.000003190 0.000001339 0.000149922 -0.000090926 0.000032680 -0.000085630 0.000000959 0.000047771 -0.000066271 -0.000021329 -0.000013010 -0.000006795 -0.000005432 -0.000013271 -0.000000518 -0.000020160 0.000002433 0.000006755 0.000027871 -0.000032050 0.000010553 -0.000005944 -0.000027009 0.000008585 0.000018412 0.000003123 -0.000008324 0.000001297 -0.000009904 0.000011908 0.000019718 0.000002566 0.000037308 0.000011925 -0.000023006 0.000017387 0.000002488 0.000015290 0.000011755 0.000014476 0.000024331 0.000000917 -0.000000937 0.000004116 -0.000004697 0.000001724 0.000008983 -0.000005627 -0.000015285 -0.000010505 292.1562999999998 AuxInfo=1/0/N:15,21,14,16,17,10,12,22,20,18,19,13,11,9,8,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:34OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s3s9;s11;s1s12;s10;s10;s12;s13;s4s16;s5s17s18;s6s14;s15;s7s20s21;s8;s9;s14;s15;s16;s17;s2;s21;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000235240 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.1562999999998 0 1 AuxInfo=1/0/N:15,21,14,16,17,10,12,22,20,18,19,13,11,9,8,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:34OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s3s9;s11;s1s12;s10;s10;s12;s13;s4s16;s5s17s18;s6s14;s15;s7s20s21;s8;s9;s14;s15;s16;s17;s2;s21;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21043.inp" -scrdir="/scratch/" chk=000235240-Freq.chk nprocshared=4 mem=3GB #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 000235240 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000234 0.000075 0.025980 0.006678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.378165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.4462786514 244 576 244 79 79 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 0 292.1562999999998 AuxInfo=1/0/N:15,21,14,16,17,10,12,22,20,18,19,13,11,9,8,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:34OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s3s9;s11;s1s12;s10;s10;s12;s13;s4s16;s5s17s18;s6s14;s15;s7s20s21;s8;s9;s14;s15;s16;s17;s2;s21;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910890 0.000000 4.193647 3.254481 0.000000 5.619157 6.711673 5.308280 0.000000 4.813398 6.766280 6.488488 2.671395 0.000000 6.081616 6.201908 7.637788 11.313787 10.712681 0.000000 6.431086 6.490160 8.854055 12.036053 11.021473 2.698304 0.000000 1.499539 2.501001 3.643294 6.462408 6.084172 4.943081 5.737185 0.000000 2.467900 1.470078 2.460395 6.307664 6.481083 5.658548 6.500940 1.551428 0.000000 2.436570 3.060037 4.934895 7.885586 7.225019 3.722351 4.227939 1.512278 2.580259 0.000000 2.931752 2.462160 1.265779 5.023037 5.695450 6.989492 7.993998 2.529996 1.545838 3.912154 0.000000 2.481224 3.211239 2.421474 3.780024 4.218175 7.716337 8.522335 2.841377 2.543366 4.315731 1.478383 0.000000 1.407357 3.360365 3.695356 4.215537 3.695305 7.311236 7.824011 2.449097 2.857797 3.729803 2.525410 1.427883 0.000000 3.703166 4.078075 5.516571 8.921453 8.381470 2.427160 3.680188 2.517102 3.392046 1.416947 4.700783 5.314989 4.897292 0.000000 2.817748 3.323281 5.876857 8.387270 7.421857 4.223264 3.772008 2.555356 3.435408 1.413882 4.782597 5.008434 4.194707 2.449974 0.000000 3.762603 4.424736 2.910651 2.505031 3.710072 9.084386 9.942657 4.248823 3.868915 5.731895 2.519978 1.425036 2.456636 6.699784 6.396498 0.000000 2.396591 4.608183 4.891747 3.683729 2.416839 8.361763 8.688903 3.708484 4.259888 4.814641 3.824312 2.474180 1.410245 6.005362 5.063910 2.849806 0.000000 4.217293 5.413541 4.300517 1.412764 2.437311 9.935780 10.626272 5.061606 4.972418 6.475396 3.792490 2.439556 2.810713 7.532573 6.985480 1.392190 2.461667 0.000000 3.684628 5.490884 5.127125 2.372560 1.387177 9.617551 10.062968 4.847662 5.133536 6.092667 4.308514 2.831110 2.423496 7.237619 6.415455 2.452461 1.403922 1.432616 0.000000 4.839994 5.041286 6.816868 10.245015 9.543438 1.396908 2.375171 3.814649 4.621193 2.445474 6.023087 6.646210 6.134741 1.405073 2.826371 8.048949 7.164150 8.845283 8.459439 0.000000 4.206930 4.465664 7.124225 9.790095 8.715437 3.729546 2.508097 3.848726 4.665334 2.451526 6.098666 6.412739 5.596195 2.831026 1.413921 7.807130 6.399273 8.391121 7.772135 2.455111 0.000000 5.035806 5.196582 7.522206 10.629943 9.686841 2.444145 1.414133 4.330068 5.141786 2.819006 6.616187 7.109586 6.421503 2.442976 2.436569 8.529162 7.327374 9.219126 8.688365 1.420932 1.405753 0.000000 2.118028 3.435297 3.648551 6.380151 6.121764 4.965465 6.189794 1.110250 2.168840 2.164848 2.693814 2.952941 2.718442 2.663247 3.412550 4.223263 3.885253 5.034665 4.901584 4.048915 4.584284 4.829900 0.000000 3.437975 2.057406 2.613358 7.172583 7.511792 5.197398 6.326853 2.200529 1.101154 2.834168 2.179727 3.453910 3.900748 3.199887 3.833227 4.680688 5.309745 5.884198 6.150455 4.353804 4.851797 5.056803 2.561601 0.000000 4.083911 4.461318 5.215664 8.838859 8.530605 2.634423 4.527107 2.741074 3.472384 2.198932 4.566790 5.282039 5.072663 1.095424 3.453384 6.586596 6.228365 7.496275 7.346893 2.152074 3.926096 3.425977 2.478954 3.095175 0.000000 2.486571 3.141800 5.854808 7.819662 6.728939 5.315523 4.674076 2.773523 3.527432 2.175081 4.691505 4.687019 3.750992 3.439336 1.092544 5.994814 4.459248 6.450956 5.793419 3.918687 2.175599 3.426668 3.746771 4.172336 4.359618 0.000000 4.637571 4.784731 2.573326 2.831698 4.620948 9.540446 10.556347 4.870322 4.211221 6.362612 2.696224 2.161976 3.436582 7.218570 7.118538 1.096950 3.946086 2.187818 3.464619 8.584113 8.510312 9.153009 4.789252 4.837725 6.999436 6.786747 0.000000 2.619043 5.128615 5.847522 4.542180 2.659717 8.332221 8.424099 4.054929 4.871988 4.881909 4.705298 3.465745 2.181823 6.084500 4.918640 3.941655 1.092004 3.453254 2.169842 7.108172 6.140841 7.126735 4.282090 5.913954 6.429423 4.260417 5.037964 0.000000 2.436960 0.993729 3.750668 6.300278 6.073467 6.605462 6.633132 2.569658 2.017733 3.154749 2.766217 3.034813 2.866407 4.397656 3.140599 4.217257 3.942927 4.993711 4.879631 5.337588 4.371197 5.319540 3.582115 2.875003 4.899031 2.649063 4.759667 4.372898 0.000000 4.852914 5.057339 7.936235 10.317998 9.080747 4.617432 2.789907 4.734342 5.484539 3.445771 6.883664 7.102047 6.202486 3.928107 2.181796 8.456087 6.866057 8.945671 8.235054 3.450375 1.097100 2.176232 5.542463 5.748063 5.023121 2.509508 9.199991 6.501034 4.833333 0.000000 6.151645 6.912292 5.116362 0.986491 3.657102 11.643151 12.495500 6.824422 6.480880 8.295667 5.071352 4.032616 4.749870 9.268497 8.883375 2.624788 4.450415 2.007385 3.238677 10.622845 10.296467 11.082053 6.707102 7.249846 9.109158 8.367062 2.543489 5.387193 6.617693 10.869141 0.000000 5.606084 7.346101 6.718369 2.113758 0.995238 11.505362 11.913251 6.791442 7.042769 8.019207 6.083256 4.628846 4.375564 9.150566 8.283597 3.823938 3.235790 2.437084 1.952146 10.360267 9.606644 10.559875 6.777519 8.040785 9.230918 7.599932 4.563627 3.624490 6.706562 9.994747 3.069575 0.000000 6.785476 6.850031 8.520064 12.150936 11.435442 0.993528 2.152015 5.738496 6.455456 4.403557 7.845299 8.551283 8.074404 3.242448 4.639032 9.939961 9.080122 10.760277 10.376990 1.958318 3.851783 2.451708 5.851706 6.017846 3.598022 5.713439 10.424557 8.974371 7.213379 4.562186 12.509280 12.260151 0.000000 6.772023 6.805288 9.403434 12.381546 11.240508 3.683442 0.986635 6.247324 6.993952 4.745434 8.494597 8.948970 8.172957 4.434765 4.010497 10.360304 8.955426 10.978928 10.342783 3.235188 2.613722 2.005620 6.808044 6.911843 5.364656 4.750121 11.016096 8.616911 6.851264 2.482264 12.879359 12.154486 3.111449 0.000000 C15H12O7 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 0 292.1562999999998 AuxInfo=1/0/N:15,21,14,16,17,10,12,22,20,18,19,13,11,9,8,7,6,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:34OOO1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s3s9;s11;s1s12;s10;s10;s12;s13;s4s16;s5s17s18;s6s14;s15;s7s20s21;s8;s9;s14;s15;s16;s17;s2;s21;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6875031 0.1245430 0.1136382 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= 12246 NPrTT= 64044 LenC2= 10189 LenP2D= 32950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.12D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1103.65484611087 -1103.60962762216 0.045218488712 -1103.89473996486 -0.285112342700 -1103.91905464531 -0.024314680446 -1104.00211784804 -0.083063202736 -1104.00664017237 -0.004522324326 -1104.00717487176 -0.000534699386 -1104.00728917234 -0.000114300587 -1104.00731540052 -0.000026228176 -1104.00723369330 0.000081707225 -1104.00723686369 -0.000003170395 -1104.00723336247 0.000003501218 -1104.00723794962 -0.000004587145 -1104.00723811511 -0.000000165494 -1104.00723811765 -0.000000002537 -1104.00723811786 -0.000000000211 -1104.00723811790 -0.000000000045 -1104.00723811793 -0.000000000027 -1104.00723812 18 1.099040530560e+03 -6.033445453932e+03 2.105951406602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652596 using IRadAn= 2. 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= 730000000 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. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 6.15D+02 1.67D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.13D+02 2.13D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 9.64D-01 7.63D-02. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.30D-04 2.23D-03. 95 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.08D-07 3.14D-05. 20 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.66D-11 4.47D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.69D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 526 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.937 -8.930 183.030 -5.141 -16.865 113.514 509.024 -40.538 446.496 -6.117 -52.379 215.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3759.400S 2017-12-17T18:17:09.000+01:00 -18.82501 -18.81509 -18.81492 -18.81280 -18.79233 -18.77530 -18.75767 -9.99713 -9.99128 -9.99099 -9.99045 -9.98333 -9.97825 -9.97345 -9.96804 -9.93400 -9.93259 -9.92543 -9.92507 -9.92147 -9.91364 -9.91182 -1.01051 -0.99516 -0.99442 -0.98418 -0.96628 -0.95394 -0.93707 -0.80381 -0.78955 -0.73712 -0.71582 -0.69910 -0.68689 -0.67544 -0.62273 -0.60130 -0.59380 -0.57679 -0.55851 -0.53322 -0.51848 -0.51079 -0.50695 -0.48509 -0.48181 -0.45666 -0.44221 -0.43823 -0.42634 -0.41855 -0.41197 -0.40591 -0.39824 -0.39757 -0.38473 -0.38309 -0.36790 -0.36593 -0.35729 -0.34845 -0.33942 -0.33912 -0.32909 -0.32518 -0.32344 -0.31916 -0.30969 -0.30420 -0.29604 -0.28501 -0.27259 -0.24958 -0.22888 -0.22364 -0.20496 -0.19959 -0.19295 -0.10229 -0.05017 -0.04259 -0.03363 -0.01442 -0.00373 0.00473 0.02202 0.05366 0.06170 0.06760 0.08617 0.08997 0.09319 0.09537 0.10526 0.12129 0.12774 0.13256 0.13687 0.13966 0.15229 0.16245 0.16597 0.16962 0.17745 0.18235 0.19630 0.20105 0.20880 0.22709 0.23190 0.23351 0.23867 0.25321 0.25685 0.26848 0.27794 0.28474 0.29282 0.29780 0.30655 0.31178 0.31804 0.32230 0.33200 0.33331 0.33616 0.34310 0.35636 0.36144 0.36719 0.37041 0.37507 0.38223 0.38349 0.39137 0.39398 0.39664 0.39928 0.40336 0.40938 0.41647 0.41901 0.42683 0.43838 0.45065 0.45737 0.47086 0.48687 0.48972 0.49915 0.50820 0.51727 0.52447 0.53039 0.54419 0.55216 0.55967 0.57050 0.59511 0.61347 0.62213 0.63118 0.63317 0.64194 0.65036 0.66451 0.67850 0.68728 0.69840 0.70145 0.72465 0.73890 0.74888 0.75584 0.76435 0.78927 0.80622 0.81752 0.83341 0.84959 0.85141 0.85980 0.86927 0.87135 0.88328 0.89306 0.92364 0.93001 0.94505 0.95079 0.96007 0.97496 0.99200 0.99727 1.00008 1.01813 1.02876 1.05872 1.06680 1.09628 1.10153 1.10265 1.11314 1.12284 1.13681 1.15046 1.17823 1.22749 1.26043 1.30503 1.33397 1.36365 1.40086 1.44484 1.65317 1.66814 1.69687 1.73156 1.74390 1.74750 1.84817 22.22784 22.33669 22.47233 22.51971 22.55273 22.56412 22.56822 22.59510 22.63560 22.64678 22.66382 22.69020 22.70545 22.76293 22.77622 41.47891 41.49478 41.50350 41.51616 41.52705 41.54217 41.57297 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 O O O O O O O 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 -0.289623 -0.405903 -0.213329 -0.488448 -0.411247 -0.435976 -0.484275 -0.288983 -0.252953 0.558640 0.115207 0.260769 0.249791 -0.540635 -0.384710 -0.513360 -0.509189 0.154111 0.193462 0.183355 -0.335974 0.132284 0.245637 0.283409 0.256320 0.245204 0.277810 0.285230 0.352569 0.222307 0.383960 0.393517 0.385920 0.375104 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 O O O O O O O C C C C C C C C C C C C C C C -0.289623 -0.053335 -0.213329 -0.104489 -0.017730 -0.050056 -0.109171 -0.043346 0.030456 0.558640 0.115207 0.260769 0.249791 -0.284315 -0.139506 -0.235550 -0.223959 0.154111 0.193462 0.183355 -0.113667 0.132284 0.00000 3.53817307e-01 -1.31016436e+00 2.55692478e-01 2.98937062e+02 -8.92960139e+00 1.83029900e+02 -5.14120824e+00 -1.68646125e+01 1.13514159e+02 -7.3493 -2.3591 -0.4813 -0.0010 -0.0006 -0.0003 18.9911 41.7863 48.7561 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 18.7158 41.7313 48.7460 72.5184 93.3598 135.1619 161.4119 184.9864 192.5717 211.8364 222.6564 230.0242 252.6612 273.3043 280.2068 284.6931 289.5487 295.9488 319.3433 353.0564 380.3338 395.9804 431.5118 433.7580 438.6503 457.4604 486.6771 487.6785 534.8465 539.7164 563.3324 571.0477 602.0436 633.2325 643.6601 672.5309 706.7808 715.6873 722.9021 749.0999 758.6504 762.9112 788.7108 800.6652 821.9879 860.1882 866.4271 881.1675 888.4358 923.1284 931.3589 961.2415 1017.1447 1026.7800 1072.7861 1089.5860 1124.7720 1144.7029 1158.5906 1169.0830 1182.9376 1190.5261 1200.6462 1210.7607 1242.1345 1246.9549 1270.3189 1272.6636 1298.0681 1315.4880 1328.0423 1341.2119 1363.5999 1411.2865 1418.2047 1454.9999 1470.0075 1507.6683 1511.7107 1588.1412 1589.7802 1613.2916 1635.2280 1639.7310 2979.0443 3093.6158 3125.1171 3133.8943 3148.2506 3177.4922 3190.2393 3503.5739 3527.3744 3528.3973 3623.4538 3628.0760 6.2286 6.5112 6.9234 7.0377 8.6846 6.8125 7.2576 8.2681 5.8577 6.8183 4.1535 6.1603 4.3709 1.3006 3.3775 4.8646 4.0164 1.1691 1.5784 7.1724 6.4147 10.4121 3.7366 4.9083 3.1734 4.8762 1.7515 2.2125 6.4151 1.0997 5.2450 5.9993 5.5034 6.4992 6.7601 6.1598 4.7205 3.9060 6.8946 3.6084 6.0830 4.7441 2.9651 1.9444 4.5177 3.6135 1.6669 1.5653 1.4477 1.6271 2.7039 3.4983 4.4752 3.9542 2.2097 1.9633 2.0318 1.2153 1.5886 1.7477 1.3764 1.7620 1.6073 1.7090 1.7834 1.6083 2.2123 2.5317 1.3332 2.0163 1.7362 2.1439 1.3215 4.7755 4.8487 6.0022 3.3205 3.4562 4.1894 8.1470 9.1136 7.1360 6.7125 7.8634 1.0842 1.0874 1.0902 1.0920 1.0922 1.0942 1.0930 1.0647 1.0657 1.0649 1.0666 1.0667 0.0013 0.0067 0.0097 0.0218 0.0446 0.0733 0.1114 0.1667 0.1280 0.1803 0.1213 0.1920 0.1644 0.0572 0.1562 0.2323 0.1984 0.0603 0.0948 0.5267 0.5467 0.9619 0.4099 0.5441 0.3598 0.6012 0.2444 0.3100 1.0812 0.1887 0.9807 1.1526 1.1753 1.5355 1.6501 1.6415 1.3893 1.1788 2.1228 1.1930 2.0628 1.6269 1.0867 0.7344 1.7985 1.5753 0.7373 0.7161 0.6732 0.8169 1.3819 1.9045 2.7279 2.4562 1.4984 1.3733 1.5145 0.9382 1.2564 1.4074 1.1348 1.4714 1.3651 1.4761 1.6212 1.4734 2.1034 2.4159 1.3236 2.0558 1.8042 2.2723 1.4478 5.6040 5.7458 7.4867 4.2276 4.6287 5.6408 12.1067 13.5711 10.9429 10.5752 12.4568 5.6692 6.1313 6.2730 6.3187 6.3784 6.5089 6.5540 7.7003 7.8126 7.8110 8.2508 8.2729 0.8749 4.0538 1.3074 0.5036 1.9044 0.3008 0.5282 2.0002 11.6981 0.9926 8.2957 17.3644 16.6546 123.7781 35.7867 26.1619 24.8365 166.4340 150.1273 0.5630 6.7399 1.2496 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