Gaussian 09 GINC-KIMIK2019 CBGUSER 000202618 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 396.29400000000004 0 1 AuxInfo=1/0/N:19,20,21,22,23,24,13,14,15,16,17,18,4,7,8,5,9,10,6,11,12,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,16,19)(14,15,17,18,20,21)(22,23,24)/CRV:4.3,5.3,6.3,10.2,11.2,12.2,14.1,15.1,17.1,18.1,20.1,21.1/rA:36SSSOOOO1O1O1O1O1O1NNNN2N2N2CCCC3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;;;;;s1s13;s2s14;s3s15;s13s16s17;s14s16s18;s15s17s18;s19;s19;s20;s20;s21;s21;s13;s14;s15;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16296.inp" -scrdir="/scratch/" chk=000202618.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202618 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 32 32 32 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 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 1 1 2 2 2 2 3 3 3 3 4 5 6 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 4 7 8 19 5 9 10 20 6 11 12 21 34 35 36 19 22 31 20 23 32 21 24 33 22 23 22 24 23 24 25 26 27 28 29 30 1.688 1.4306 1.4296 1.7759 1.6672 1.4347 1.4453 1.8003 1.6976 1.429 1.461 1.772 0.968 0.9916 0.9637 1.4668 1.3872 1.0313 1.4655 1.3826 1.0212 1.4739 1.401 1.0222 1.3841 1.3889 1.3959 1.3724 1.3833 1.3866 1.1196 1.1284 1.1149 1.1262 1.1399 1.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 7 7 8 5 5 5 9 9 10 6 6 6 11 11 12 1 2 3 19 19 22 20 20 23 21 21 24 22 22 23 1 1 1 13 13 25 2 2 2 14 14 27 3 3 3 15 15 29 13 13 16 14 14 16 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 13 13 13 14 14 14 15 15 15 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 7 8 19 8 19 19 9 10 20 10 20 20 11 12 21 12 21 21 34 35 36 22 31 31 23 32 32 24 33 33 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 17 17 16 18 18 17 18 18 107.0767 104.4897 95.4121 122.3342 110.1627 113.3895 105.0721 107.9386 98.9351 119.3094 107.1741 115.9318 104.3041 102.3069 93.4429 117.874 117.509 115.6004 117.2824 115.5047 117.6549 120.6253 116.6724 117.6883 120.2965 117.2114 118.7198 114.9098 116.3203 117.456 115.1006 114.4927 115.3619 106.9214 111.8435 111.386 112.6171 110.9552 103.2046 109.8445 109.6864 109.7079 110.3552 112.7058 104.4019 108.456 108.9013 111.3065 112.7984 110.2697 105.1117 119.6741 115.0726 125.0915 117.9886 117.8861 123.9058 120.4487 114.2822 125.1944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 19 4 4 4 7 7 7 8 8 8 9 10 20 5 5 5 9 9 9 10 10 10 11 12 21 6 6 6 11 11 11 12 12 12 22 22 22 31 31 31 19 19 31 31 23 23 23 32 32 32 20 20 32 32 24 24 24 33 33 33 21 21 33 33 23 23 22 22 24 24 22 22 24 24 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 19 19 19 19 19 19 19 19 19 5 5 5 20 20 20 20 20 20 20 20 20 6 6 6 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 22 22 22 22 20 20 20 20 20 20 23 23 23 23 21 21 21 21 21 21 24 24 24 24 22 22 23 23 22 22 24 24 23 23 24 24 34 34 34 13 25 26 13 25 26 13 25 26 35 35 35 14 27 28 14 27 28 14 27 28 36 36 36 15 29 30 15 29 30 15 29 30 1 25 26 1 25 26 16 17 16 17 2 27 28 2 27 28 16 18 16 18 3 29 30 3 29 30 17 18 17 18 13 17 14 18 13 16 15 18 14 16 15 17 -91.4731 39.6207 155.4914 148.7972 25.0852 -89.8299 38.3704 -85.3415 159.7433 -102.8538 133.4343 18.5192 -158.9383 -30.6184 90.4587 -176.6014 61.9402 -52.1867 74.4873 -46.9711 -161.098 -61.5685 176.9731 62.8462 -48.9131 74.4169 -168.4423 133.4462 -103.4569 11.9674 25.363 148.4599 -96.1158 -121.1511 1.9459 117.3702 145.3669 -91.3994 23.7218 -60.2551 62.9787 178.0999 -14.3665 170.0221 -168.493 15.8957 82.0094 -156.9336 -40.65 -120.1382 0.9187 117.2023 170.789 -14.382 13.2653 -171.9057 67.3246 -53.3877 -170.5618 -149.8424 89.4453 -27.7288 160.0989 -22.8846 17.706 -165.2775 -175.6808 -0.54 167.2609 -7.2312 178.6397 3.3004 178.0239 1.3522 -163.2305 11.2669 174.9706 -8.1769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81540 LenC2= 12707 LenP2D= 38269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.34D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00599 0.00720 0.00782 0.01046 0.01094 0.01179 0.01224 0.01371 0.01447 0.01606 0.01823 0.01862 0.01906 0.01965 0.02198 0.02834 0.03104 0.04035 0.04514 0.04776 0.04929 0.05147 0.05413 0.05576 0.06164 0.06860 0.06989 0.07491 0.08043 0.08487 0.08819 0.09617 0.10254 0.10742 0.10770 0.11403 0.11451 0.12553 0.14000 0.14590 0.15044 0.15556 0.15808 0.16029 0.16101 0.16461 0.16691 0.16822 0.17617 0.18897 0.18953 0.21018 0.22223 0.22847 0.23060 0.23387 0.23815 0.24738 0.24981 0.25065 0.25362 0.25523 0.25922 0.26651 0.27897 0.29660 0.30737 0.30876 0.31362 0.31619 0.31887 0.32135 0.33408 0.34682 0.36353 0.36697 0.37259 0.41044 0.42635 0.42942 0.44026 0.44186 0.45011 0.45672 0.47076 0.47474 0.47796 0.48361 0.49791 0.50158 0.50457 0.54045 0.54982 0.59067 0.70920 0.92922 0.98581 1.03493 1.04889 1.05772 3.04048 RFO step: Lambda=-4.76257217D-07. 1 2 3 0.00212166 0.00000211 0.00000000 0.00000112 0.00000022 0.00000022 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 A58 A59 A60 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 3.59591 3.06333 3.05794 3.97907 3.45809 3.04503 3.08147 3.94259 3.53248 3.05619 3.10470 4.16033 1.88717 1.93970 1.89010 2.62693 2.63311 1.93725 2.66250 2.61749 1.93254 2.60742 2.65344 1.93352 2.58148 2.58181 2.59445 2.57183 2.57657 2.55797 2.06943 2.07006 2.07422 2.07579 2.08592 2.07096 1.87992 1.91491 1.51153 2.09360 1.94774 2.02130 1.85799 1.91153 1.67673 2.07586 1.91091 1.98421 1.91916 1.86136 1.63040 2.01177 1.93439 2.06222 1.89770 1.84259 1.90316 2.15982 2.08212 2.01536 2.12504 2.11482 2.04064 2.09930 2.13134 2.04762 1.98754 1.96968 2.00416 1.88229 1.70242 1.77414 2.00829 1.99826 2.04463 2.01173 1.72019 1.70886 1.98063 1.99871 2.00833 1.87658 1.65233 1.71090 2.03177 2.02321 2.07236 2.06012 2.01356 2.20947 2.07311 2.02706 2.18301 2.07026 2.00415 2.20806 -1.10642 1.20026 -3.05421 1.20400 -0.88073 -2.97196 -0.67598 -2.76070 1.43125 3.12885 1.04413 -1.04710 3.13928 -0.87857 1.17738 -2.94501 1.22451 -0.81698 1.42068 -0.69298 -2.73448 -0.94778 -3.06144 1.18025 -1.28623 0.90644 3.01387 2.24617 -1.94975 0.14313 0.27627 2.36353 -1.82676 -2.10067 -0.01341 2.07948 1.57038 -2.83436 -0.39000 -1.31742 0.56102 3.00538 0.14914 -2.99996 3.04576 -0.10334 1.37263 -2.94513 -0.59067 -1.68787 0.27754 2.63201 3.00056 -0.13903 -0.21884 2.92476 1.30888 -0.51682 -3.08173 -1.72338 2.73411 0.16920 2.85397 -0.24945 -0.39183 2.78793 3.07970 -0.05344 3.13871 -0.00508 -3.10034 0.03300 -3.04789 0.05060 -3.06898 0.07476 2.99936 -0.10054 -0.00029 0.00012 0.00010 0.00003 0.00006 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00021 -0.00001 0.00006 0.00001 -0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00006 0.00001 0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00007 -0.00002 0.00001 0.00003 0.00005 -0.00002 0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00020 -0.00006 0.00004 0.00003 0.00021 0.00000 0.00003 0.00052 -0.00003 -0.00006 -0.00005 -0.00147 0.00006 0.00020 0.00002 -0.00005 0.00006 -0.00002 -0.00008 0.00002 0.00002 0.00022 -0.00018 -0.00002 -0.00003 0.00001 -0.00002 0.00002 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-0.00004 0.00034 0.00000 0.00062 0.00028 -0.00029 -0.00077 -0.00003 -0.00073 -0.00122 -0.00048 0.00025 0.00023 0.00067 0.00065 0.00004 -0.00009 -0.00038 -0.00001 0.00001 0.00014 -0.00013 -0.00010 0.00041 0.00004 0.00004 0.00002 -0.00068 0.00004 0.00003 -0.00035 0.00033 -0.00004 -0.00002 0.00028 -0.00003 -0.00005 -0.00009 -0.00174 -0.00004 0.00001 0.00000 0.00000 0.00013 0.00004 -0.00002 -0.00002 -0.00001 0.00022 -0.00010 -0.00001 -0.00005 0.00000 -0.00002 0.00007 -0.00009 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00015 -0.00012 -0.00020 -0.00018 0.00020 0.00014 -0.00014 0.00001 -0.00016 0.00010 0.00009 0.00003 0.00012 0.00000 -0.00039 0.00009 0.00034 -0.00025 0.00024 -0.00027 0.00011 -0.00014 0.00003 0.00008 -0.00009 0.00003 0.00004 -0.00005 -0.00003 0.00009 -0.00005 0.00002 0.00002 0.00017 0.00011 0.00009 -0.00008 0.00001 -0.00019 0.00002 -0.00006 -0.00007 0.00000 0.00005 0.00004 0.00038 0.00034 0.00026 -0.00030 -0.00010 -0.00016 -0.00002 -0.00002 0.00004 0.00010 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0.00000 0.00001 0.00030 -0.00008 0.00055 -0.00025 -0.00002 -0.00020 -0.00023 0.00015 -0.00026 0.00012 0.00035 -0.00022 0.00025 -0.00001 -0.00070 0.00022 0.00063 -0.00056 0.00014 -0.00017 -0.00001 -0.00029 0.00016 -0.00007 -0.00009 0.00011 -0.00002 0.00000 -0.00005 0.00010 -0.00005 0.00004 0.00004 0.00050 0.00031 -0.00051 0.00023 0.00003 -0.00048 -0.00002 -0.00011 -0.00021 0.00010 0.00002 0.00017 0.00062 0.00066 0.00041 -0.00041 -0.00025 -0.00032 -0.00006 0.00000 0.00006 0.00004 -0.00008 0.00004 0.00014 0.00003 -0.00016 0.00008 -0.00007 -0.00009 0.00013 -0.00042 0.00013 -0.00040 -0.00096 -0.00041 0.00030 -0.00026 0.00029 0.00068 0.00077 0.00046 0.00001 -0.00003 -0.00012 0.00028 0.00025 0.00015 -0.00002 -0.00006 -0.00015 0.00038 0.00080 -0.00007 -0.00034 -0.00035 -0.00047 -0.00045 -0.00046 -0.00058 -0.00092 -0.00093 -0.00105 -0.00179 -0.00101 -0.00150 -0.00080 -0.00002 -0.00050 0.00000 0.00014 -0.00093 -0.00078 0.00006 -0.00003 0.00034 0.00015 0.00006 0.00043 0.00084 0.00029 0.00076 0.00021 0.00013 -0.00084 0.00089 -0.00037 -0.00135 0.00039 0.00046 0.00023 0.00093 0.00070 0.00023 0.00007 -0.00070 -0.00010 -0.00038 -0.00022 0.00017 0.00042 0.00086 0.00027 -0.00020 -0.00045 3.59502 3.06332 3.05801 3.97875 3.45863 3.04498 3.08148 3.94339 3.53242 3.05608 3.10456 4.15712 1.88720 1.93991 1.89011 2.62689 2.63329 1.93727 2.66240 2.61749 1.93254 2.60786 2.65316 1.93350 2.58140 2.58182 2.59441 2.57192 2.57648 2.55809 2.06942 2.07010 2.07419 2.07575 2.08592 2.07096 1.88021 1.91483 1.51208 2.09335 1.94772 2.02110 1.85776 1.91168 1.67647 2.07598 1.91126 1.98399 1.91940 1.86135 1.62970 2.01199 1.93502 2.06166 1.89784 1.84242 1.90316 2.15953 2.08227 2.01529 2.12495 2.11493 2.04062 2.09930 2.13129 2.04772 1.98749 1.96972 2.00420 1.88279 1.70273 1.77363 2.00852 1.99829 2.04414 2.01171 1.72008 1.70864 1.98073 1.99872 2.00849 1.87720 1.65300 1.71131 2.03136 2.02297 2.07203 2.06006 2.01357 2.20953 2.07316 2.02698 2.18305 2.07039 2.00418 2.20790 -1.10634 1.20019 -3.05430 1.20413 -0.88115 -2.97183 -0.67638 -2.76166 1.43084 3.12915 1.04387 -1.04681 3.13997 -0.87780 1.17784 -2.94500 1.22449 -0.81710 1.42096 -0.69274 -2.73432 -0.94780 -3.06150 1.18010 -1.28585 0.90724 3.01380 2.24582 -1.95010 0.14266 0.27582 2.36308 -1.82734 -2.10159 -0.01433 2.07843 1.56859 -2.83538 -0.39150 -1.31822 0.56100 3.00487 0.14914 -2.99981 3.04483 -0.10412 1.37270 -2.94517 -0.59032 -1.68773 0.27760 2.63244 3.00139 -0.13874 -0.21808 2.92497 1.30902 -0.51766 -3.08083 -1.72374 2.73276 0.16959 2.85443 -0.24922 -0.39090 2.78863 3.07994 -0.05337 3.13801 -0.00518 -3.10072 0.03278 -3.04772 0.05103 -3.06812 0.07504 2.99916 -0.10100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000036 0.009715 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.007210e-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 1 1 2 2 2 2 3 3 3 3 4 5 6 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 4 7 8 19 5 9 10 20 6 11 12 21 34 35 36 19 22 31 20 23 32 21 24 33 22 23 22 24 23 24 25 26 27 28 29 30 1.9029 1.621 1.6182 2.1056 1.8299 1.6114 1.6306 2.0863 1.8693 1.6173 1.6429 2.2016 0.9986 1.0264 1.0002 1.3901 1.3934 1.0251 1.4089 1.3851 1.0227 1.3798 1.4041 1.0232 1.3661 1.3662 1.3729 1.361 1.3635 1.3536 1.0951 1.0954 1.0976 1.0985 1.1038 1.0959 -DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0002|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 7 7 8 5 5 5 9 9 10 6 6 6 11 11 12 1 2 3 19 19 22 20 20 23 21 21 24 22 22 23 1 1 1 13 13 25 2 2 2 14 14 27 3 3 3 15 15 29 13 13 16 14 14 16 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 13 13 13 14 14 14 15 15 15 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 7 8 19 8 19 19 9 10 20 10 20 20 11 12 21 12 21 21 34 35 36 22 31 31 23 32 32 24 33 33 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 17 17 16 18 18 17 18 18 107.7113 109.716 86.6043 119.9545 111.5972 115.8119 106.4549 109.5227 96.0694 118.9381 109.4873 113.6869 109.9596 106.648 93.415 115.2659 110.8322 118.1566 108.7303 105.5728 109.0432 123.7486 119.2964 115.4716 121.7561 121.17 116.9202 120.2811 122.1168 117.3201 113.8778 112.8543 114.83 107.8472 97.5416 101.6508 115.0667 114.4917 117.1484 115.2638 98.5597 97.9104 113.4816 114.5174 115.0688 107.5202 94.6717 98.0274 116.4118 115.9216 118.7372 118.0365 115.3686 126.5933 118.7807 116.142 125.0772 118.6171 114.8291 126.5125 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 19 4 4 4 7 7 7 8 8 8 9 10 20 5 5 5 9 9 9 10 10 10 11 12 21 6 6 6 11 11 11 12 12 12 22 22 22 31 31 31 19 19 31 31 23 23 23 32 32 32 20 20 32 32 24 24 24 33 33 33 21 21 33 33 23 23 22 22 24 24 22 22 24 24 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 19 19 19 19 19 19 19 19 19 5 5 5 20 20 20 20 20 20 20 20 20 6 6 6 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 22 22 22 22 20 20 20 20 20 20 23 23 23 23 21 21 21 21 21 21 24 24 24 24 22 22 23 23 22 22 24 24 23 23 24 34 34 34 13 25 26 13 25 26 13 25 26 35 35 35 14 27 28 14 27 28 14 27 28 36 36 36 15 29 30 15 29 30 15 29 30 1 25 26 1 25 26 16 17 16 17 2 27 28 2 27 28 16 18 16 18 3 29 30 3 29 30 17 18 17 18 13 17 14 18 13 16 15 18 14 16 15 -63.3931 68.7701 -174.9931 68.9841 -50.4619 -170.2807 -38.7306 -158.1766 82.0046 179.2701 59.8242 -59.9946 179.8676 -50.3386 67.4589 -168.7367 70.1594 -46.8097 81.399 -39.7049 -156.6739 -54.3038 -175.4077 67.6233 -73.6957 51.9351 172.6821 128.696 -111.7126 8.201 15.8292 135.4206 -104.6658 -120.3596 -0.7683 119.1453 89.9764 -162.397 -22.3454 -75.4828 32.1438 172.1954 8.5453 -171.8848 174.5093 -5.9209 78.6462 -168.7436 -33.8426 -96.708 15.9021 150.8032 171.9192 -7.9657 -12.5386 167.5765 74.9934 -29.6114 -176.5699 -98.7422 156.6529 9.6945 163.5205 -14.2926 -22.4503 159.7366 176.454 -3.0619 179.8349 -0.2913 -177.6363 1.8908 -174.631 2.8994 -175.8398 4.2835 171.8506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.29400000000004 AuxInfo=1/0/N:19,20,21,22,23,24,13,14,15,16,17,18,4,7,8,5,9,10,6,11,12,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,16,19)(14,15,17,18,20,21)(22,23,24)/CRV:4.3,5.3,6.3,10.2,11.2,12.2,14.1,15.1,17.1,18.1,20.1,21.1/rA:36SSSOOOO1O1O1O1O1O1NNNN2N2N2CCCC3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;;;;;s1s13;s2s14;s3s15;s13s16s17;s14s16s18;s15s17s18;s19;s19;s20;s20;s21;s21;s13;s14;s15;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.629851 0.000000 9.067967 3.763937 0.000000 1.688046 9.780090 10.159548 0.000000 10.193298 1.667230 3.865181 11.278373 0.000000 10.635768 4.843484 1.697589 11.767963 4.483208 0.000000 1.430636 9.279974 9.300510 2.512875 10.833071 10.763218 0.000000 1.429590 8.492349 9.502199 2.469985 10.110793 11.082338 2.505643 0.000000 8.786422 1.434659 5.188057 9.934424 2.466142 6.220122 9.549985 8.415526 0.000000 8.374275 1.445284 3.110899 9.673030 2.520479 4.114025 8.815325 8.337118 2.485387 0.000000 8.936023 4.763842 1.428957 9.849435 4.879274 2.474348 9.154130 9.544988 6.174959 4.313891 0.000000 9.344673 2.612955 1.460968 10.416476 2.443607 2.464448 9.768885 9.594627 4.034636 2.420392 2.475566 0.000000 2.611837 6.767806 6.559474 3.795621 8.219817 8.097322 2.843589 3.490695 7.275847 6.339478 6.383395 7.002633 0.000000 6.482475 2.679552 4.350256 7.397847 3.960106 5.951450 7.315189 6.483144 3.189718 3.235309 4.652354 3.730365 4.754282 0.000000 7.286229 4.868216 2.639272 8.542791 5.708598 3.682695 7.214302 7.853887 6.039377 3.773475 2.959808 3.719166 4.753799 4.687630 0.000000 4.340889 4.641776 5.065208 5.330002 6.047402 6.738457 5.045499 4.669669 5.178199 4.550905 5.036626 5.113705 2.396059 2.375512 4.163126 0.000000 4.898584 5.458754 4.455695 6.140262 6.731931 5.872663 4.893019 5.570894 6.308778 4.701917 4.424309 5.143160 2.348181 4.142239 2.407332 2.466925 0.000000 6.518306 3.267233 2.655684 7.635362 4.373784 4.308892 6.910439 6.879500 4.364399 2.779980 2.947390 2.864129 4.140251 2.369453 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1.01949 1.21321 0.96729 1.25846 0.49344 0.27937 0.49349 1.15913 0.83120 0.82216 0.72188 0.93449 1.01951 1.15823 0.10577 0.20733 0.39122 1.15913 0.83119 0.82237 0.71619 0.95776 0.98122 1.17659 0.08463 0.13011 0.44579 1.15919 0.83111 0.82465 0.74651 0.93148 1.03181 1.13188 0.07004 0.21785 0.39319 1.15966 0.83045 0.87467 0.74594 0.99531 0.99225 0.96048 0.14265 0.14048 0.31603 1.15970 0.83040 0.87852 0.74886 0.90670 1.06320 0.96973 -0.05632 0.29336 0.30807 1.15962 0.83044 0.87201 0.73749 1.09673 0.92994 0.94060 0.29850 0.03291 0.27872 1.17417 0.81418 0.72223 0.79249 0.80794 0.98116 0.90524 0.04633 0.20221 0.13341 1.17423 0.81413 0.72455 0.78316 0.79336 1.00567 0.87269 0.07619 0.25092 0.13531 1.17419 0.81412 0.72021 0.82062 0.84103 0.97774 0.86247 0.09420 0.20377 0.11980 1.17446 0.81431 0.78340 0.24359 0.85972 0.85730 0.79549 -0.02244 0.20097 0.18769 1.17445 0.81435 0.78680 0.21961 0.87732 0.85414 0.78942 0.14188 0.02503 0.16353 1.17444 0.81430 0.78531 0.21539 0.87707 0.84054 0.80412 0.00836 0.14648 0.15820 0.49273 0.19601 0.48181 0.19064 0.49620 0.20354 0.48447 0.18914 0.47473 0.16857 0.49315 0.17337 0.47627 0.15534 0.48564 0.16853 0.48642 0.17571 0.47497 0.12026 0.45463 0.12668 0.47871 0.12616 -0.0060 3.4578 4.1238 5.3816 -151.3837 -177.8181 -166.4432 -19.9998 11.4093 -21.8399 13.8313 -12.6031 -1.2282 -19.9998 11.4093 -21.8399 52.5736 180.1019 63.5061 40.3975 62.5959 126.4211 -18.1907 40.4438 62.8605 37.4496 -10374.6343 -3248.8315 -782.1005 -1192.9477 295.1891 -1016.2048 -272.3191 177.4869 -84.3628 -2920.6047 -2345.5234 -612.7650 -45.8233 55.3307 -275.2198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.29400000000004 AuxInfo=1/0/N:21,19,20,24,22,23,15,13,14,17,18,16,4,7,8,5,9,10,1,2;6,11,12,3/E:(2,3)(5,6)(8,9)(10,11)(13,16)(14,15,17,18)(19,20);(2,3)/CRV:1.3,4.3,5.3,6.3,10.2,11.2,12.2,14.1,15.1,17.1,18.1;2.1,3.1,4.3/rA:36SSS3OOOO1O1O1O1O1O1NNNN2N2N2CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;;;;;s1s13;s2s14;s15;s13s16s17;s14s16s18;s15s17s18;s19;s19;s20;s20;s21;s21;s13;s14;s15;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.911615 0.000000 9.005973 4.373078 0.000000 1.902874 9.169859 9.533970 0.000000 9.591906 1.829944 4.089628 10.774447 0.000000 10.548394 5.608935 1.869309 10.919344 4.991369 0.000000 1.621047 6.828577 8.248819 2.850535 8.574411 9.689475 0.000000 1.618194 8.913810 10.413288 2.883935 10.627197 12.016038 2.804621 0.000000 8.211438 1.611362 5.980641 9.671528 2.759653 7.149332 7.081621 8.980544 0.000000 7.522520 1.630645 3.924806 8.535496 2.828796 4.954653 6.283238 8.707969 2.792536 0.000000 8.918152 5.497527 1.617268 9.301344 5.318796 2.858993 8.435539 10.320759 7.080789 5.196348 0.000000 9.412295 3.423904 1.642939 10.228821 2.675498 2.820157 8.607677 10.677388 4.938472 3.551053 2.753722 0.000000 2.856619 7.044713 6.856503 3.067198 8.413197 8.409519 3.270715 4.266294 7.864202 6.591676 6.440316 7.521140 0.000000 5.833315 2.974380 4.806192 7.168102 4.217055 6.589111 5.258336 6.772445 3.708633 3.578670 5.084546 4.352026 4.730336 0.000000 6.777667 4.999980 2.929091 6.981183 5.720668 3.965683 5.994420 8.328971 6.432157 3.917549 3.221573 4.154889 4.713188 4.648680 0.000000 3.878008 4.881652 5.507329 4.948098 6.252997 7.255067 3.633807 5.068920 5.670284 4.779188 5.384003 5.735857 2.365796 2.367989 4.119690 0.000000 4.643371 5.713348 4.752122 4.826740 6.868333 6.163634 4.240026 6.193543 6.866561 4.956638 4.530375 5.652193 2.337872 4.126598 2.377887 2.446860 0.000000 5.921610 3.463996 3.179407 6.711938 4.485510 4.885430 5.210151 7.266810 4.788594 3.047787 3.464730 3.527157 4.097680 2.332757 2.323820 2.422120 2.424194 0.000000 2.105632 7.593825 7.957926 2.753174 9.053173 9.599550 3.094225 3.165351 8.185539 7.342646 7.552136 8.433690 1.390112 5.055198 5.987616 2.813697 3.646610 5.023870 0.000000 7.194874 2.086331 4.220538 8.487927 2.916989 5.898179 6.495152 8.146376 3.031874 3.121741 4.752466 3.350205 5.986709 1.408932 4.870701 3.669176 4.995027 2.732688 6.425226 0.000000 7.768644 4.333759 2.201552 8.140910 4.784052 2.971773 6.807362 9.268584 5.824657 3.158966 3.161463 3.310543 5.913623 4.805065 1.379786 4.915984 3.626173 2.685473 7.107790 4.648152 0.000000 3.640208 5.730932 5.559383 4.189244 7.047684 7.161255 3.486085 5.080926 6.668388 5.276188 5.295588 6.159499 1.393380 3.571400 3.579532 1.366060 1.372923 2.706045 2.454805 4.727912 4.670422 0.000000 5.088993 3.639088 4.395152 6.164251 4.909616 6.172142 4.535769 6.271467 4.624200 3.635085 4.511949 4.438840 3.572957 1.385116 3.550541 1.366237 2.742199 1.363461 4.175859 2.440869 4.022944 2.289909 0.000000 5.637963 4.626598 3.482132 6.055582 5.625062 4.945742 4.979473 7.137050 5.940124 3.835579 3.542898 4.344457 3.543382 3.544700 1.404142 2.720682 1.360955 1.353620 4.729432 4.085723 2.414391 2.277831 2.289401 0.000000 2.497636 8.678582 8.836220 2.593558 10.110209 10.447879 3.819463 3.230575 9.271489 8.415618 8.302912 9.384735 2.102750 6.089291 6.813230 3.857587 4.436960 6.013888 1.095094 7.452933 8.005943 3.379998 5.212976 5.618868 0.000000 2.562276 7.120859 7.847317 3.698518 8.560445 9.585665 3.394105 3.301457 7.612581 7.098943 7.474486 8.119287 2.096411 4.411229 6.212556 2.455151 4.005018 4.850606 1.095429 5.802729 7.208524 2.656170 3.780878 4.855483 1.869209 0.000000 7.826679 2.497850 5.070567 9.247786 3.019571 6.674396 7.185618 8.615250 2.952525 3.882909 5.577779 3.955255 6.809887 2.102924 5.961554 4.455809 6.022124 3.818164 7.088878 1.097629 5.683967 5.630128 3.370231 5.168536 8.092388 6.344526 0.000000 7.722640 2.488010 3.266706 8.835352 2.773923 4.971238 7.060707 8.797104 3.771940 3.247111 3.747607 2.389121 6.138021 2.115696 4.390895 3.977167 4.853721 2.509622 6.755051 1.098461 4.091219 4.824142 2.675486 3.798393 7.744944 6.227240 1.852872 0.000000 7.583459 3.331619 2.541870 8.184307 3.949347 3.461885 6.493038 9.001392 4.770091 2.060835 3.752528 3.086497 6.034820 4.229641 2.115936 4.706315 3.914333 2.467514 7.096663 3.970471 1.103821 4.720792 3.670901 2.648316 8.075688 7.082284 4.968210 3.584332 0.000000 8.644630 5.130924 2.592621 8.872714 5.365930 2.594602 7.647220 10.175968 6.593784 3.869452 3.588357 3.821378 6.789453 5.884022 2.104003 5.971800 4.464341 3.777788 8.036508 5.640475 1.095903 5.619840 5.116930 3.378864 8.892086 8.210355 6.639760 5.029433 1.892786 0.000000 3.217909 7.711120 7.135472 2.793266 9.045374 8.545346 3.628926 4.676644 8.602683 7.081285 6.674162 7.986056 1.025147 5.593110 4.740125 3.265627 2.445379 4.622527 2.092365 6.781185 6.034792 2.054522 4.343525 3.792991 2.414709 3.010327 7.665644 6.842171 6.294904 6.793856 0.000000 5.509400 3.565469 5.827721 7.028504 4.893153 7.609006 5.046398 6.237052 3.892769 4.294093 6.054141 5.316850 4.827312 1.022655 5.528187 2.532438 4.692689 3.241356 4.865281 2.126598 5.756840 3.876536 2.060826 4.335014 5.874431 4.071069 2.393368 3.003806 5.148243 6.838958 5.773538 0.000000 7.037226 6.021120 3.521600 6.964678 6.686448 4.270380 6.366638 8.631027 7.449305 4.899093 3.526158 4.937252 4.839625 5.544373 1.023175 4.716468 2.573856 3.224115 6.195029 5.835339 2.109933 3.920606 4.357805 2.082609 6.900666 6.567228 6.923327 5.314470 3.022005 2.410831 4.657605 6.391193 0.000000 2.416330 9.647306 10.155269 0.998648 11.300044 11.463383 3.058003 3.137122 10.073571 8.926989 10.023225 10.861229 3.966185 7.846938 7.505778 5.716486 5.500245 7.360651 3.698430 9.140171 8.613660 4.974067 6.865361 6.678025 3.564893 4.583677 9.903879 9.522720 8.626536 9.286787 3.637009 7.698193 7.470939 0.000000 9.612048 2.326116 3.138620 10.653617 1.026447 4.019725 8.647364 10.752332 3.603521 2.902537 4.394692 1.687410 8.155816 4.278635 5.092866 6.114014 6.442887 4.099025 8.916637 3.019898 4.113340 6.769529 4.747999 5.140068 9.944915 8.495834 3.353875 2.506757 3.443846 4.643329 8.721044 5.101061 6.006726 11.213854 0.000000 11.336720 6.026940 2.390562 11.758212 5.130198 1.000196 10.519164 12.772891 7.531460 5.593313 3.153994 2.940380 9.144923 7.056176 4.862059 7.897462 6.960587 5.553860 10.299176 6.235440 3.906303 7.889424 6.770759 5.738468 11.140953 10.222160 6.894935 5.249472 4.307871 3.593006 9.323284 8.066327 5.169329 12.337787 4.137104 0.000000 0.3040117 0.0960781 0.0807608 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= 270 270 271 271 271 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81540 LenC2= 12695 LenP2D= 37676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.27D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2431.87034328164 -2432.30279310492 -0.432449823275 -2432.79428339229 -0.491490287371 -2429.97488046676 2.819402925527 -2432.84625514109 -2.871374674332 -2433.09555690241 -0.249301761315 -2433.14519048062 -0.049633578209 -2433.15349070895 -0.008300228336 -2433.15401061638 -0.000519907424 -2433.15404401027 -0.000033393891 -2433.15404843476 -0.000004424495 -2433.15393324884 0.000115185918 -2433.15393342772 -0.000000178879 -2433.15393374982 -0.000000322095 -2433.15393413536 -0.000000385538 -2433.15393417644 -0.000000041081 -2433.15393417964 -0.000000003207 -2433.15393418009 -0.000000000444 -2433.15393418012 -0.000000000029 -2433.15393418022 -0.000000000104 -2433.15393418 20 2.428984743037e+03 -1.157612386473e+04 3.797546781881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306086. IVT= 270910 IEndB= 270910 NGot= 939524096 MDV= 73286651 LenX= 73286651 LenY= 73203266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34366720e-03 1.36039874e+00 1.62243151e+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 35 36 16 16 16 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.021076595 -0.008725328 0.130796533 -0.037062491 0.018152664 0.111747033 -0.039009837 0.017087327 -0.101363203 0.014570514 0.011382407 0.060018394 -0.060034219 -0.030178561 0.019394202 -0.037849539 0.026760577 -0.045737697 0.009821390 0.180899129 -0.097195329 0.021909251 -0.178794864 -0.110545801 0.063119232 -0.170373737 -0.073388890 0.009910037 0.135827882 -0.119597905 0.070909188 0.102376247 0.165857376 -0.033874597 -0.138560875 0.022157084 0.000322082 -0.003833426 0.018088747 -0.009087091 0.005499594 0.016840400 0.002370227 -0.020048061 -0.009993821 -0.003466639 0.004433091 -0.004340333 -0.001326864 -0.006591562 0.001104427 0.016961331 0.001949541 -0.004302211 -0.057662438 -0.007678249 0.045049541 0.024737679 0.017804767 0.063181306 0.029275036 0.018530381 -0.076050236 -0.020201538 -0.001619480 -0.010024358 0.009009211 0.017177766 -0.012587398 0.011736622 -0.003657480 0.016609129 0.007699807 0.002517542 -0.012801139 0.004225869 0.013865816 -0.012878964 0.001194451 0.001414292 -0.014828858 0.007253600 -0.006852414 -0.016691026 -0.001202529 0.008152791 0.022880842 0.004150886 -0.003316850 0.015597114 -0.004875715 -0.005387972 -0.003028206 0.004371304 0.002075737 -0.005492943 0.002146995 0.004014673 0.006061080 0.018744300 -0.008692220 -0.008572832 0.006159251 0.006798192 0.001339548 -0.013868173 -0.002409337 0.022698394 0.180899129 0.052968237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2433.45169143374 -2433.45173471569 -0.000043281944 -2433.45170862950 0.000026086185 -2433.45173590737 -0.000027277865 -2433.45185333184 -0.000117424474 -2433.45185114698 0.000002184857 -2433.45185381160 -0.000002664616 -2433.45185372126 0.000000090344 -2433.45185403129 -0.000000310032 -2433.45185404587 -0.000000014585 -2433.45185404660 -0.000000000730 -2433.45185404695 -0.000000000349 -2433.45185404699 -0.000000000035 -2433.45185404703 -0.000000000043 -2433.45185405 14 2.425207285586e+03 -1.130324264568e+04 3.664440527684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306086. IVT= 270910 IEndB= 270910 NGot= 939524096 MDV= 73286651 LenX= 73286651 LenY= 73203266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.307510 -88.304588 -88.302044 -18.810153 -18.807556 -18.798457 -18.796686 -18.795311 -18.794913 -18.786725 -18.778792 -18.778090 -14.114551 -14.107741 -14.102929 -14.064485 -14.063384 -14.059311 -10.076176 -10.074242 -10.074026 -10.026069 -10.023484 -10.010907 -7.899056 -7.895475 -7.892672 -5.919182 -5.918113 -5.915595 -5.915051 -5.914921 -5.912649 -5.911795 -5.910733 -5.908905 -1.026613 -1.003052 -1.001569 -0.991950 -0.967123 -0.961138 -0.924868 -0.922105 -0.918507 -0.909586 -0.907929 -0.898195 -0.891115 -0.875519 -0.870913 -0.740937 -0.723291 -0.709763 -0.670494 -0.653544 -0.633917 -0.628293 -0.611732 -0.594154 -0.575554 -0.544138 -0.518412 -0.515873 -0.498404 -0.493336 -0.488772 -0.485314 -0.480534 -0.476324 -0.466497 -0.445181 -0.442263 -0.437329 -0.428924 -0.426634 -0.422284 -0.417946 -0.401612 -0.395850 -0.392112 -0.379537 -0.378199 -0.371049 -0.349260 -0.328422 -0.310656 -0.303688 -0.294709 -0.293158 -0.289874 -0.285598 -0.281724 -0.280634 -0.271465 -0.270400 -0.269652 -0.264767 -0.259604 -0.257755 -0.256968 -0.252306 -0.249307 -0.244999 -0.237222 -0.153415 -0.143682 -0.127477 -0.113039 -0.104701 -0.091921 -0.079670 -0.068473 -0.037512 -0.033336 -0.020280 -0.016893 -0.003530 0.014397 0.015298 0.019040 0.023685 0.027879 0.040256 0.046375 0.068890 0.076152 0.088187 0.095598 0.108132 0.117969 0.131456 0.135188 0.141131 0.150490 0.157141 0.168745 0.172421 0.175986 0.193300 0.207849 0.209465 0.219425 0.228659 0.236816 0.247303 0.252625 0.266604 0.272388 0.284196 0.289178 0.292733 0.308057 0.312823 0.323384 0.335300 0.346364 0.362561 0.384945 0.395454 0.402777 0.424367 0.434730 0.439590 0.444358 0.453907 0.457900 0.467707 0.473517 0.482518 0.492058 0.497048 0.506169 0.518676 0.521987 0.542683 0.551398 0.559732 0.570058 0.573440 0.586295 0.591103 0.597465 0.604574 0.612337 0.617037 0.623188 0.634268 0.640471 0.642472 0.659407 0.666103 0.673128 0.681207 0.689152 0.698702 0.709217 0.715373 0.723470 0.736907 0.741345 0.747877 0.758176 0.762306 0.767896 0.770242 0.781655 0.789925 0.790940 0.804374 0.811089 0.817656 0.824369 0.837594 0.849136 0.852598 0.862433 0.867273 0.877277 0.896470 0.913414 0.933211 0.943280 0.957677 0.980649 0.995327 1.009902 1.024351 1.029344 1.046676 1.096090 1.120231 1.140996 1.165583 1.185429 1.199478 1.221838 1.249499 1.265535 1.281433 1.314975 1.320714 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74118 1.22716 0.97973 1.00442 1.18365 0.55384 1.79599 1.79371 1.79820 0.20895 0.21056 0.20944 0.68852 0.64176 0.70875 0.34646 0.43728 0.45842 0.74114 1.22722 0.97904 1.00495 1.17511 0.55041 1.79490 1.79592 1.79751 0.21042 0.20821 0.20960 0.65770 0.69599 0.69919 0.49287 0.24676 0.45024 0.74122 1.22710 0.98043 1.00389 1.19252 0.57093 1.79547 1.79359 1.79759 0.21080 0.20955 0.20923 0.65947 0.65395 0.70309 0.51849 0.29623 0.39768 1.13261 0.85931 0.95740 0.95961 1.23481 0.99091 1.11941 0.51611 0.42978 0.40844 1.13263 0.85916 0.96354 0.96562 0.94545 1.12544 1.27170 0.35423 0.40428 0.54104 1.13263 0.85924 0.96188 0.95872 0.97551 1.23746 1.12996 0.30465 0.54885 0.48714 1.13290 0.85886 0.98465 1.01527 1.04043 1.18841 1.01974 0.40578 0.47468 0.39445 1.13291 0.85885 0.98602 1.01552 0.97769 1.06138 1.20742 0.36714 0.40495 0.49329 1.13289 0.85886 0.98416 1.01929 1.16397 0.86560 1.22554 0.47356 0.30374 0.48711 1.13283 0.85897 0.97481 1.01457 1.19087 1.01197 1.06696 0.50217 0.39205 0.41960 1.13288 0.85888 0.98284 1.01759 1.14205 1.11336 0.99954 0.47151 0.43600 0.36958 1.13275 0.85909 0.96430 1.01011 1.17554 0.88824 1.22900 0.51107 0.33179 0.52809 1.15911 0.83117 0.83034 0.69465 0.96768 1.02302 1.14129 0.03681 0.17257 0.37944 1.15909 0.83119 0.82744 0.69256 0.98963 0.98680 1.15667 0.06167 0.13004 0.42443 1.15912 0.83115 0.83201 0.69002 1.00605 1.01473 1.10843 0.09738 0.15318 0.35365 1.15965 0.83041 0.88008 0.73563 1.00741 0.99359 0.95929 0.11486 0.10477 0.31121 1.15970 0.83037 0.88320 0.74598 0.92218 1.08700 0.93849 -0.03088 0.28987 0.25515 1.15963 0.83036 0.88250 0.72345 1.11268 0.93703 0.92330 0.27684 -0.00702 0.25888 1.17444 0.81408 0.74204 0.77516 0.87571 0.92638 0.77856 0.13788 0.18254 0.16000 1.17444 0.81408 0.73886 0.77490 0.82293 1.00450 0.75319 0.09019 0.23555 0.16122 1.17452 0.81392 0.75345 0.78329 0.78400 1.02621 0.73776 0.07299 0.23989 0.15631 1.17439 0.81428 0.78609 0.22097 0.86242 0.87396 0.80312 -0.02283 0.18453 0.17847 1.17437 0.81431 0.78802 0.20389 0.88381 0.86216 0.80467 0.14684 0.02127 0.15663 1.17436 0.81429 0.78609 0.20729 0.87468 0.86476 0.81279 0.04627 0.14630 0.13071 0.50307 0.17580 0.50040 0.19423 0.50341 0.20051 0.49569 0.18055 0.48427 0.13616 0.50296 0.18690 0.47806 0.14829 0.48270 0.15664 0.48242 0.15720 0.47462 0.14704 0.44576 0.15210 0.47263 0.14573 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S O O O O O O O O O N N N N N N C C C C C C H H H H H H H H H H H H 1.011989 1.062803 1.038762 -0.608385 -0.563103 -0.596044 -0.515184 -0.505162 -0.514712 -0.564792 -0.524224 -0.629982 -0.236092 -0.259524 -0.245718 -0.096880 -0.081056 -0.097657 -0.566788 -0.569832 -0.542354 0.124596 0.144015 0.142461 0.321130 0.305372 0.296080 0.323758 0.379571 0.310135 0.373651 0.360669 0.360375 0.378347 0.402136 0.381639 0.00000 9.59174497e-01 2.98579615e+00 1.55152859e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4380 7.5891 3.9436 8.8933 -183.1280 -176.1575 -167.3453 -2.6225 5.1707 -27.2870 -7.5844 -0.6139 8.1983 -2.6225 5.1707 -27.2870 -57.2760 262.1725 61.6846 83.8194 229.8775 28.2152 67.9421 68.9070 66.0702 25.5065 -11929.3335 -3747.3584 -1054.5903 -72.2177 -322.6877 -581.0726 -480.2104 -29.1634 -256.6665 -2851.5847 -2003.6699 -752.5014 -209.3945 -79.4143 -62.9770 0 -2433.451854 6.799E-9 6.665E-5 -5.6388204,-0.456443,6.0952634,-1.9497497,3.8443178,-20.2872418 C01 [X(C6H12N6O9S3)] 0.9591745 2.9857962 1.5515286 @ 0.000046438 0.000374952 0.000041399 0.000057366 -0.000010773 -0.000061744 0.000134035 0.000068432 -0.000147560 -0.000042884 -0.000317257 0.000048847 -0.000054577 -0.000084764 0.000007268 0.000030317 0.000009490 -0.000021731 -0.000060217 -0.000081183 -0.000083935 0.000085236 -0.000063835 -0.000019183 -0.000009902 -0.000000704 0.000027171 0.000001755 0.000024552 0.000000586 0.000013136 -0.000010609 -0.000001261 -0.000022173 -0.000006676 0.000007828 0.000063476 0.000020976 0.000026281 0.000007337 -0.000006331 -0.000014728 0.000064346 -0.000004131 -0.000002786 0.000038492 0.000027904 -0.000017684 0.000018338 -0.000001443 0.000047582 0.000017228 -0.000042539 0.000027635 -0.000039474 0.000028711 0.000005161 -0.000010657 0.000022582 0.000020658 -0.000231222 -0.000015571 0.000160501 -0.000066306 -0.000071409 -0.000039098 -0.000032313 0.000017143 0.000069706 -0.000016016 0.000037166 -0.000093064 -0.000001909 -0.000014165 0.000006893 -0.000001739 0.000002808 0.000014733 -0.000006238 0.000003728 -0.000000169 0.000012926 0.000006697 -0.000002888 0.000021319 0.000004514 0.000002065 0.000009561 -0.000012839 -0.000019597 0.000009884 0.000021082 -0.000002630 -0.000010600 0.000000421 0.000000475 0.000002940 -0.000003238 0.000004878 -0.000015380 0.000022590 0.000009005 -0.000004812 0.000061690 0.000011630 -0.000007711 -0.000007972 -0.000012243 396.29400000000004 AuxInfo=1/0/N:21,19,20,24,22,23,15,13,14,17,18,16,4,7,8,5,9,10,1,2;6,11,12,3/E:(2,3)(5,6)(8,9)(10,11)(13,16)(14,15,17,18)(19,20);(2,3)/CRV:1.3,4.3,5.3,6.3,10.2,11.2,12.2,14.1,15.1,17.1,18.1;2.1,3.1,4.3/rA:36SSS3OOOO1O1O1O1O1O1NNNN2N2N2CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;;;;;s1s13;s2s14;s15;s13s16s17;s14s16s18;s15s17s18;s19;s19;s20;s20;s21;s21;s13;s14;s15;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000202618 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C6H12N6O9S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.29400000000004 0 1 AuxInfo=1/0/N:21,19,20,24,22,23,15,13,14,17,18,16,4,7,8,5,9,10,1,2;6,11,12,3/E:(2,3)(5,6)(8,9)(10,11)(13,16)(14,15,17,18)(19,20);(2,3)/CRV:1.3,4.3,5.3,6.3,10.2,11.2,12.2,14.1,15.1,17.1,18.1;2.1,3.1,4.3/rA:36SSS3OOOO1O1O1O1O1O1NNNN2N2N2CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;;;;;s1s13;s2s14;s15;s13s16s17;s14s16s18;s15s17s18;s19;s19;s20;s20;s21;s21;s13;s14;s15;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20167.inp" -scrdir="/scratch/" chk=000202618-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 000202618 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 32 32 32 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 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| 0.000363 0.000086 0.105423 0.023152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.720772e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2780.1430541123 288 660 288 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.29400000000004 AuxInfo=1/0/N:21,19,20,24,22,23,15,13,14,17,18,16,4,7,8,5,9,10,1,2;6,11,12,3/E:(2,3)(5,6)(8,9)(10,11)(13,16)(14,15,17,18)(19,20);(2,3)/CRV:1.3,4.3,5.3,6.3,10.2,11.2,12.2,14.1,15.1,17.1,18.1;2.1,3.1,4.3/rA:36SSS3OOOO1O1O1O1O1O1NNNN2N2N2CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;;;;;s1s13;s2s14;s15;s13s16s17;s14s16s18;s15s17s18;s19;s19;s20;s20;s21;s21;s13;s14;s15;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.911615 0.000000 9.005974 4.373077 0.000000 1.902873 9.169859 9.533970 0.000000 9.591906 1.829945 4.089628 10.774447 0.000000 10.548394 5.608935 1.869309 10.919343 4.991369 0.000000 1.621047 6.828577 8.248819 2.850535 8.574411 9.689474 0.000000 1.618194 8.913809 10.413288 2.883934 10.627196 12.016037 2.804621 0.000000 8.211438 1.611363 5.980641 9.671528 2.759654 7.149331 7.081621 8.980544 0.000000 7.522520 1.630645 3.924806 8.535496 2.828796 4.954653 6.283238 8.707969 2.792536 0.000000 8.918152 5.497527 1.617268 9.301343 5.318796 2.858992 8.435538 10.320759 7.080789 5.196348 0.000000 9.412294 3.423904 1.642939 10.228821 2.675498 2.820157 8.607676 10.677388 4.938471 3.551052 2.753722 0.000000 2.856618 7.044713 6.856504 3.067197 8.413197 8.409518 3.270715 4.266294 7.864201 6.591676 6.440316 7.521140 0.000000 5.833315 2.974380 4.806192 7.168101 4.217055 6.589111 5.258335 6.772444 3.708634 3.578670 5.084546 4.352026 4.730336 0.000000 6.777667 4.999980 2.929092 6.981182 5.720668 3.965683 5.994419 8.328970 6.432157 3.917548 3.221573 4.154889 4.713188 4.648680 0.000000 3.878008 4.881652 5.507330 4.948098 6.252997 7.255067 3.633807 5.068919 5.670284 4.779189 5.384003 5.735857 2.365796 2.367988 4.119691 0.000000 4.643371 5.713348 4.752123 4.826740 6.868333 6.163634 4.240026 6.193542 6.866562 4.956639 4.530374 5.652193 2.337871 4.126598 2.377887 2.446860 0.000000 5.921610 3.463996 3.179407 6.711938 4.485511 4.885429 5.210151 7.266810 4.788594 3.047787 3.464729 3.527157 4.097680 2.332758 2.323819 2.422121 2.424194 0.000000 2.105632 7.593826 7.957927 2.753174 9.053173 9.599550 3.094225 3.165351 8.185539 7.342647 7.552136 8.433690 1.390112 5.055198 5.987617 2.813698 3.646611 5.023871 0.000000 7.194873 2.086331 4.220539 8.487927 2.916989 5.898179 6.495151 8.146376 3.031875 3.121741 4.752466 3.350205 5.986709 1.408932 4.870701 3.669176 4.995027 2.732688 6.425226 0.000000 7.768644 4.333758 2.201553 8.140910 4.784052 2.971773 6.807361 9.268583 5.824656 3.158965 3.161463 3.310542 5.913623 4.805064 1.379786 4.915984 3.626173 2.685472 7.107790 4.648152 0.000000 3.640207 5.730931 5.559383 4.189244 7.047684 7.161254 3.486085 5.080926 6.668387 5.276188 5.295587 6.159498 1.393381 3.571399 3.579532 1.366061 1.372923 2.706045 2.454806 4.727912 4.670422 0.000000 5.088993 3.639088 4.395153 6.164251 4.909616 6.172141 4.535769 6.271467 4.624200 3.635085 4.511949 4.438840 3.572956 1.385116 3.550541 1.366237 2.742199 1.363462 4.175859 2.440869 4.022943 2.289908 0.000000 5.637963 4.626597 3.482132 6.055582 5.625062 4.945741 4.979473 7.137050 5.940123 3.835578 3.542898 4.344456 3.543382 3.544699 1.404142 2.720683 1.360955 1.353620 4.729432 4.085723 2.414390 2.277831 2.289401 0.000000 2.497635 8.678582 8.836220 2.593557 10.110209 10.447878 3.819462 3.230574 9.271489 8.415618 8.302912 9.384735 2.102751 6.089291 6.813230 3.857587 4.436960 6.013888 1.095094 7.452933 8.005942 3.379998 5.212976 5.618869 0.000000 2.562275 7.120859 7.847317 3.698518 8.560446 9.585665 3.394104 3.301457 7.612581 7.098944 7.474486 8.119287 2.096412 4.411229 6.212556 2.455151 4.005018 4.850606 1.095429 5.802729 7.208524 2.656170 3.780878 4.855484 1.869209 0.000000 7.826679 2.497850 5.070567 9.247786 3.019571 6.674395 7.185618 8.615250 2.952525 3.882909 5.577779 3.955255 6.809887 2.102924 5.961553 4.455809 6.022124 3.818164 7.088878 1.097629 5.683966 5.630127 3.370231 5.168535 8.092389 6.344526 0.000000 7.722640 2.488010 3.266706 8.835351 2.773923 4.971238 7.060707 8.797104 3.771940 3.247111 3.747607 2.389121 6.138021 2.115697 4.390895 3.977167 4.853721 2.509622 6.755051 1.098461 4.091218 4.824141 2.675486 3.798393 7.744945 6.227240 1.852871 0.000000 7.583458 3.331619 2.541870 8.184307 3.949347 3.461885 6.493038 9.001392 4.770091 2.060835 3.752528 3.086497 6.034820 4.229641 2.115936 4.706316 3.914333 2.467514 7.096663 3.970471 1.103820 4.720791 3.670901 2.648316 8.075688 7.082284 4.968210 3.584332 0.000000 8.644629 5.130923 2.592621 8.872714 5.365930 2.594603 7.647219 10.175967 6.593783 3.869451 3.588357 3.821378 6.789453 5.884021 2.104003 5.971800 4.464341 3.777788 8.036508 5.640475 1.095904 5.619840 5.116930 3.378863 8.892086 8.210355 6.639759 5.029433 1.892785 0.000000 3.217908 7.711119 7.135471 2.793267 9.045374 8.545345 3.628925 4.676644 8.602682 7.081285 6.674161 7.986056 1.025147 5.593109 4.740124 3.265627 2.445378 4.622526 2.092365 6.781184 6.034791 2.054521 4.343524 3.792990 2.414709 3.010327 7.665643 6.842170 6.294903 6.793855 0.000000 5.509400 3.565469 5.827721 7.028504 4.893153 7.609006 5.046398 6.237052 3.892768 4.294093 6.054141 5.316850 4.827312 1.022655 5.528187 2.532438 4.692690 3.241356 4.865281 2.126598 5.756840 3.876537 2.060826 4.335014 5.874432 4.071069 2.393368 3.003806 5.148243 6.838958 5.773538 0.000000 7.037226 6.021120 3.521600 6.964678 6.686448 4.270380 6.366637 8.631026 7.449305 4.899093 3.526157 4.937252 4.839625 5.544372 1.023175 4.716468 2.573856 3.224114 6.195029 5.835339 2.109933 3.920606 4.357804 2.082609 6.900665 6.567228 6.923326 5.314470 3.022005 2.410832 4.657604 6.391193 0.000000 2.416330 9.647306 10.155269 0.998648 11.300044 11.463382 3.058003 3.137122 10.073571 8.926989 10.023225 10.861229 3.966185 7.846937 7.505778 5.716486 5.500244 7.360651 3.698430 9.140170 8.613660 4.974066 6.865360 6.678025 3.564892 4.583677 9.903879 9.522719 8.626536 9.286787 3.637009 7.698193 7.470939 0.000000 9.612047 2.326116 3.138620 10.653616 1.026447 4.019725 8.647364 10.752331 3.603521 2.902537 4.394692 1.687410 8.155815 4.278635 5.092866 6.114014 6.442887 4.099025 8.916637 3.019897 4.113340 6.769529 4.747999 5.140068 9.944915 8.495834 3.353874 2.506757 3.443847 4.643330 8.721043 5.101061 6.006726 11.213854 0.000000 11.336720 6.026940 2.390562 11.758213 5.130198 1.000195 10.519164 12.772891 7.531460 5.593312 3.153994 2.940380 9.144923 7.056176 4.862059 7.897463 6.960588 5.553860 10.299176 6.235441 3.906303 7.889424 6.770759 5.738468 11.140953 10.222160 6.894935 5.249473 4.307872 3.593006 9.323283 8.066328 5.169329 12.337787 4.137105 0.000000 C6H12N6O9S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.29400000000004 AuxInfo=1/0/N:21,19,20,24,22,23,15,13,14,17,18,16,4,7,8,5,9,10,1,2;6,11,12,3/E:(2,3)(5,6)(8,9)(10,11)(13,16)(14,15,17,18)(19,20);(2,3)/CRV:1.3,4.3,5.3,6.3,10.2,11.2,12.2,14.1,15.1,17.1,18.1;2.1,3.1,4.3/rA:36SSS3OOOO1O1O1O1O1O1NNNN2N2N2CCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;;;;;s1s13;s2s14;s15;s13s16s17;s14s16s18;s15s17s18;s19;s19;s20;s20;s21;s21;s13;s14;s15;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3040118 0.0960781 0.0807608 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= 16290 NPrTT= 81540 LenC2= 12695 LenP2D= 37676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.27D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2432.03083022671 -2432.22205189573 -0.191221669018 -2426.02910201714 6.192949878593 -2432.25033452191 -6.221232504767 -2429.35390310990 2.896431412011 -2433.30090651658 -3.947003406685 -2433.18229018486 0.118616331716 -2433.34290911460 -0.160618929733 -2433.44272572864 -0.099816614046 -2433.44767632606 -0.004950597412 -2433.45076575836 -0.003089432309 -2433.45113351034 -0.000367751971 -2433.45131474564 -0.000181235308 -2433.45136310245 -0.000048356809 -2433.45145982259 -0.000096720139 -2433.45148391690 -0.000024094303 -2433.45150088731 -0.000016970414 -2433.45150625864 -0.000005371328 -2433.45177648132 -0.000270222680 -2433.45176428867 0.000012192643 -2433.45177703859 -0.000012749912 -2433.45177726436 -0.000000225773 -2433.45177743477 -0.000000170409 -2433.45177746814 -0.000000033373 -2433.45177747144 -0.000000003300 -2433.45177747166 -0.000000000216 -2433.45177747174 -0.000000000078 -2433.45177747174 -0.000000000006 -2433.45177747169 0.000000000048 -2433.45177747 29 2.425207778305e+03 -1.130324348043e+04 3.664440870543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306554. IVT= 271378 IEndB= 271378 NGot= 939524096 MDV= 73286183 LenX= 73286183 LenY= 73202798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878046195. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.21D+03 1.75D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 6.76D+02 4.12D+00. 108 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.66D+00 2.10D-01. 108 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 6.35D-03 9.53D-03. 103 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.25D-06 1.31D-04. 29 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.14D-10 1.12D-06. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 2.68D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 567 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.360 0.804 241.289 -3.778 -8.456 170.654 755.135 -24.051 626.482 -34.337 -29.528 461.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3883.600S Tue Nov 7 15:58:15 2017 -88.30751 -88.30459 -88.30204 -18.81016 -18.80755 -18.79845 -18.79668 -18.79531 -18.79492 -18.78672 -18.77877 -18.77809 -14.11455 -14.10774 -14.10293 -14.06448 -14.06338 -14.05929 -10.07617 -10.07424 -10.07402 -10.02607 -10.02348 -10.01091 -7.89905 -7.89548 -7.89267 -5.91918 -5.91811 -5.91560 -5.91505 -5.91492 -5.91264 -5.91179 -5.91073 -5.90890 -1.02661 -1.00305 -1.00157 -0.99195 -0.96712 -0.96114 -0.92487 -0.92210 -0.91851 -0.90959 -0.90792 -0.89820 -0.89111 -0.87552 -0.87091 -0.74094 -0.72329 -0.70976 -0.67049 -0.65354 -0.63392 -0.62829 -0.61173 -0.59416 -0.57555 -0.54414 -0.51841 -0.51587 -0.49840 -0.49334 -0.48877 -0.48531 -0.48053 -0.47632 -0.46650 -0.44518 -0.44226 -0.43733 -0.42892 -0.42664 -0.42229 -0.41794 -0.40161 -0.39585 -0.39211 -0.37953 -0.37820 -0.37105 -0.34926 -0.32842 -0.31066 -0.30369 -0.29471 -0.29315 -0.28988 -0.28559 -0.28172 -0.28062 -0.27147 -0.27039 -0.26965 -0.26477 -0.25961 -0.25775 -0.25697 -0.25230 -0.24930 -0.24499 -0.23722 -0.15342 -0.14368 -0.12747 -0.11304 -0.10470 -0.09192 -0.07967 -0.06848 -0.03751 -0.03333 -0.02028 -0.01689 -0.00353 0.01441 0.01530 0.01904 0.02369 0.02788 0.04025 0.04638 0.06889 0.07616 0.08819 0.09560 0.10813 0.11797 0.13147 0.13524 0.14113 0.15050 0.15717 0.16879 0.17242 0.17601 0.19332 0.20789 0.20950 0.21942 0.22868 0.23682 0.24730 0.25266 0.26664 0.27242 0.28420 0.28919 0.29277 0.30804 0.31285 0.32343 0.33530 0.34636 0.36256 0.38495 0.39546 0.40278 0.42440 0.43476 0.43961 0.44434 0.45390 0.45793 0.46771 0.47352 0.48249 0.49209 0.49706 0.50617 0.51868 0.52199 0.54268 0.55139 0.55973 0.57006 0.57345 0.58629 0.59110 0.59746 0.60457 0.61235 0.61702 0.62318 0.63427 0.64048 0.64248 0.65941 0.66609 0.67311 0.68120 0.68917 0.69869 0.70921 0.71537 0.72347 0.73692 0.74134 0.74788 0.75817 0.76231 0.76791 0.77024 0.78165 0.78992 0.79096 0.80439 0.81109 0.81767 0.82438 0.83760 0.84914 0.85260 0.86243 0.86727 0.87728 0.89646 0.91340 0.93321 0.94328 0.95769 0.98066 0.99532 1.00990 1.02435 1.02933 1.04668 1.09608 1.12023 1.14099 1.16559 1.18543 1.19948 1.22184 1.24951 1.26555 1.28144 1.31499 1.32073 1.35582 1.40871 1.40925 1.42222 1.45097 1.46853 1.51372 1.55330 1.59335 1.66406 5.00838 5.03467 5.04088 5.04486 5.06208 5.06373 5.07155 5.07372 5.08709 7.16371 7.18863 7.20777 22.33411 22.39551 22.40028 22.47626 22.48822 22.50026 31.39173 31.41274 31.41969 31.44659 31.49716 31.50726 41.33653 41.34317 41.36477 41.38446 41.40066 41.40482 41.42309 41.43685 41.48432 191.36690 191.39496 191.41739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S O O O O O O O O O N N N N N N C C C C C C H H H H H H H H H H H H 1.012008 1.062757 1.038618 -0.608370 -0.563100 -0.596031 -0.515174 -0.505166 -0.514714 -0.564795 -0.524229 -0.629946 -0.236013 -0.259631 -0.245775 -0.096906 -0.081132 -0.097734 -0.566891 -0.569689 -0.542064 0.124551 0.144245 0.142511 0.321157 0.305388 0.296062 0.323697 0.379463 0.310098 0.373632 0.360663 0.360384 0.378336 0.402148 0.381643 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 S S S O O O O O O O O O N N N N N N C C C C C C 1.012008 1.062757 1.038618 -0.230034 -0.160952 -0.214388 -0.515174 -0.505166 -0.514714 -0.564795 -0.524229 -0.629946 0.137619 0.101032 0.114609 -0.096906 -0.081132 -0.097734 0.059653 0.050070 0.147498 0.124551 0.144245 0.142511 0.00000 1.15172303e+00 -3.10189816e+00 -1.13793161e+00 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