Gaussian 09 GINC-KIMIK2019 CBGUSER 000294595 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.21509999999984 0 1 AuxInfo=1/0/N:10,11,16,17,18,19,13,12,15,20,9,14,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,17.1,18.1,19.1/rA:38SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s12;s2s3s9;s13;s15;s15;s16;s17;s7s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s6;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2755.inp" -scrdir="/scratch/" chk=000294595.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 000294595 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 8 12 14 38 14 7 7 9 32 33 20 9 10 11 14 21 22 23 24 25 26 27 13 28 29 15 30 31 16 17 18 34 19 35 20 36 20 37 1.8488 1.8263 1.3769 0.9951 1.2052 1.2208 1.221 1.4807 1.0155 1.0192 1.476 1.5547 1.5152 1.5192 1.5287 1.1291 1.0978 1.1009 1.0984 1.1004 1.0967 1.1051 1.5242 1.1051 1.1111 1.5054 1.1139 1.1131 1.4062 1.4055 1.3926 1.0906 1.3932 1.0903 1.4048 1.0959 1.4042 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 8 14 9 9 32 4 4 5 1 1 1 9 9 10 6 6 6 8 8 14 8 8 8 22 22 23 8 8 8 25 25 26 1 1 1 13 13 28 12 12 12 15 15 30 2 2 3 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 7 7 18 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 38 32 33 33 5 20 20 9 10 11 10 11 11 8 14 21 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 3 9 9 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 105.3548 112.4293 110.7089 111.4148 107.9754 124.6713 117.6859 117.6428 104.8185 110.9565 103.182 111.6987 112.9727 112.5948 116.3991 106.8627 106.7788 108.2926 109.6246 108.6438 113.1115 111.466 111.7621 106.8281 106.9076 106.3652 112.2237 112.0252 112.2356 106.1959 106.5606 107.1977 106.0455 110.8796 109.165 111.5024 111.5909 107.6682 110.1698 110.6762 110.5898 109.9508 110.6558 104.6816 120.8053 109.2636 129.9107 120.0211 120.1664 119.812 120.358 119.9209 119.7211 120.3372 120.0434 119.6193 119.2257 121.0618 119.7126 119.2479 121.0356 119.7165 119.5003 119.4806 121.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 12 12 12 8 8 8 38 38 32 32 32 33 33 33 4 4 5 5 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 6 6 8 8 21 21 1 1 1 28 28 28 29 29 29 12 12 30 30 31 31 13 13 17 17 13 13 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 1 2 2 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 12 12 12 14 14 9 9 9 9 9 9 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 11 13 28 29 3 9 8 14 21 8 14 21 18 19 18 19 6 14 21 6 14 21 6 14 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 2 3 15 30 31 15 30 31 15 30 31 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 7 19 7 19 7 18 7 18 65.3753 -55.3458 -176.1606 162.1759 40.9835 -77.4717 -0.9734 -179.4869 57.1676 178.2731 -65.6043 -63.0085 58.0969 174.2196 -0.298 179.6898 179.6482 -0.364 160.2591 39.9158 -78.4653 -79.5122 160.1445 41.7633 48.6446 -71.6986 169.9202 62.4303 -57.9702 -176.8498 -54.1315 -174.532 66.5885 177.5104 57.1098 -61.7697 55.3462 174.7073 -64.632 167.9648 -72.6741 47.9865 -64.3464 55.0146 175.6753 123.6934 -54.6419 -110.1832 71.4814 8.8197 -169.5156 -179.9281 58.2582 -57.2827 -59.1377 179.0487 63.5077 61.3085 -60.5051 -176.046 -80.1922 99.5452 42.0506 -138.2119 157.2011 -23.0615 179.8529 -0.1317 0.1145 -179.87 -179.8915 0.2023 -0.1535 179.9403 -0.0488 179.938 179.9357 -0.0774 0.1257 -179.874 -179.9677 0.0326 -179.9908 0.0215 0.0221 -179.9655 179.9524 -0.0599 -0.0479 179.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 10728 LenP2D= 33509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.32D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00238 0.00329 0.00392 0.00468 0.00574 0.00637 0.00687 0.00918 0.01467 0.01562 0.01631 0.01651 0.02017 0.02059 0.02068 0.02075 0.02103 0.02108 0.02126 0.02133 0.03763 0.04391 0.04544 0.04743 0.05379 0.05449 0.05534 0.05556 0.05630 0.05742 0.05883 0.05910 0.06171 0.06526 0.07821 0.09143 0.10272 0.11293 0.12671 0.13455 0.14693 0.15215 0.15862 0.15958 0.15980 0.15999 0.16000 0.16007 0.16029 0.16057 0.16222 0.16433 0.16677 0.16786 0.17034 0.17867 0.19616 0.21595 0.21821 0.22012 0.22360 0.23105 0.23462 0.24072 0.24871 0.25001 0.25047 0.25257 0.25834 0.26454 0.28000 0.28988 0.30193 0.30415 0.30960 0.31161 0.32142 0.32234 0.32379 0.32641 0.32846 0.33137 0.33391 0.33704 0.33722 0.33862 0.34046 0.34149 0.34198 0.34406 0.34732 0.34773 0.36374 0.38045 0.41071 0.41792 0.44792 0.44853 0.45389 0.45525 0.45891 0.47070 0.48537 0.49653 0.73589 0.94985 1.01507 RFO step: Lambda=-1.20127450D-08. 1 2 0.00039896 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D90 3.66022 3.58366 2.65728 1.88384 2.36559 2.44185 2.44170 2.78295 1.93395 1.93736 2.80118 2.96236 2.90841 2.91806 2.91296 2.08469 2.08861 2.08512 2.08894 2.08649 2.08889 2.08397 2.92852 2.08469 2.08383 2.87332 2.09107 2.08863 2.68641 2.68401 2.65917 2.07126 2.66170 2.07088 2.66978 2.06575 2.66799 2.06576 1.80076 1.90238 2.00143 1.98335 1.96595 2.16315 2.05978 2.06025 1.89654 1.93339 1.81324 1.91690 1.96532 1.93603 1.93622 1.93278 1.88604 1.95145 1.88016 1.87413 1.95806 1.92658 1.90055 1.89070 1.88017 1.90674 1.92048 1.90864 1.95477 1.88031 1.89882 1.89921 1.88439 1.90270 1.89939 1.92790 1.92968 1.91904 1.93557 1.89755 1.90391 1.92560 1.92786 1.87192 2.12401 1.95277 2.20106 2.10253 2.10915 2.07116 2.11486 2.08349 2.08482 2.11469 2.08329 2.08520 2.06914 2.13002 2.08402 2.06912 2.12968 2.08438 2.07789 2.07789 2.12739 1.05268 -1.05459 -3.13442 3.05426 0.95933 -1.13375 -0.06617 -3.10318 2.62935 -1.47624 0.57193 -1.35757 0.82003 2.86820 0.00395 -3.14054 -3.13883 -0.00013 2.97377 0.80677 -1.24841 -1.19200 2.92419 0.86900 0.97490 -1.19210 3.03590 1.02841 -1.08208 3.10799 -1.06675 3.10595 1.01284 3.03261 0.92212 -1.17099 1.02289 3.08497 -1.09148 3.07174 -1.14936 0.95738 -1.05514 1.00695 3.11369 2.12128 -0.91015 -1.99298 1.25878 0.06581 -2.96561 -3.13823 1.02488 -1.01115 -1.05923 3.10388 1.06785 1.06895 -1.05112 -3.08716 -1.38205 1.73101 0.72146 -2.44866 2.78812 -0.38200 3.11221 -0.03549 -0.00147 3.13401 -3.11180 0.03398 0.00177 -3.13563 -0.00055 3.13726 -3.13603 0.00178 -0.00003 -3.13799 3.13736 -0.00060 3.14099 0.00238 0.00307 -3.13554 -3.14070 -0.00209 -0.00264 3.13597 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00001 0.00000 3.65998 3.58360 2.65728 1.88384 2.36558 2.44182 2.44168 2.78283 1.93393 1.93734 2.80123 2.96248 2.90844 2.91808 2.91296 2.08470 2.08860 2.08513 2.08893 2.08650 2.08889 2.08396 2.92852 2.08468 2.08383 2.87332 2.09106 2.08864 2.68640 2.68401 2.65918 2.07126 2.66169 2.07088 2.66976 2.06575 2.66799 2.06576 1.80080 1.90241 2.00139 1.98331 1.96585 2.16318 2.05977 2.06023 1.89657 1.93345 1.81327 1.91686 1.96526 1.93601 1.93621 1.93282 1.88608 1.95138 1.88008 1.87421 1.95804 1.92659 1.90055 1.89068 1.88017 1.90674 1.92046 1.90866 1.95474 1.88025 1.89884 1.89929 1.88438 1.90272 1.89944 1.92789 1.92963 1.91903 1.93555 1.89755 1.90392 1.92562 1.92785 1.87191 2.12400 1.95276 2.20108 2.10255 2.10913 2.07117 2.11486 2.08349 2.08482 2.11469 2.08329 2.08520 2.06913 2.13002 2.08403 2.06911 2.12969 2.08439 2.07789 2.07788 2.12741 1.05290 -1.05437 -3.13424 3.05439 0.95946 -1.13366 -0.06612 -3.10311 2.62993 -1.47573 0.57258 -1.35723 0.82030 2.86861 0.00395 -3.14054 -3.13880 -0.00011 2.97377 0.80678 -1.24842 -1.19193 2.92426 0.86906 0.97487 -1.19212 3.03586 1.02797 -1.08250 3.10756 -1.06723 3.10549 1.01236 3.03225 0.92177 -1.17135 1.02263 3.08464 -1.09172 3.07151 -1.14967 0.95716 -1.05548 1.00653 3.11336 2.12131 -0.91009 -1.99298 1.25880 0.06573 -2.96567 -3.13809 1.02501 -1.01103 -1.05907 3.10403 1.06799 1.06906 -1.05103 -3.08706 -1.38248 1.73056 0.72104 -2.44910 2.78770 -0.38245 3.11217 -0.03550 -0.00148 3.13403 -3.11178 0.03401 0.00176 -3.13563 -0.00054 3.13726 -3.13604 0.00176 -0.00002 -3.13799 3.13737 -0.00060 3.14098 0.00237 0.00308 -3.13553 -3.14070 -0.00209 -0.00264 3.13597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.001394 0.000399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.170991e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 8 12 14 38 14 7 7 9 32 33 20 9 10 11 14 21 22 23 24 25 26 27 13 28 29 15 30 31 16 17 18 34 19 35 20 36 20 37 1.9369 1.8964 1.4062 0.9969 1.2518 1.2922 1.2921 1.4727 1.0234 1.0252 1.4823 1.5676 1.5391 1.5442 1.5415 1.1032 1.1052 1.1034 1.1054 1.1041 1.1054 1.1028 1.5497 1.1032 1.1027 1.5205 1.1065 1.1053 1.4216 1.4203 1.4072 1.0961 1.4085 1.0959 1.4128 1.0931 1.4118 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 8 14 9 9 32 4 4 5 1 1 1 9 9 10 6 6 6 8 8 14 8 8 8 22 22 23 8 8 8 25 25 26 1 1 1 13 13 28 12 12 12 15 15 30 2 2 3 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 7 7 18 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 38 32 33 33 5 20 20 9 10 11 10 11 11 8 14 21 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 3 9 9 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 103.1757 108.9984 114.6734 113.6377 112.6408 123.9395 118.0168 118.0437 108.6639 110.7751 103.8908 109.8305 112.6048 110.9262 110.9374 110.7399 108.0623 111.8099 107.725 107.3796 112.1883 110.3847 108.8933 108.3291 107.7258 109.2482 110.0353 109.3571 112.0001 107.734 108.7942 108.8167 107.9677 109.0166 108.8269 110.4604 110.5624 109.9529 110.9001 108.7218 109.0857 110.3289 110.4584 107.2529 121.6966 111.8854 126.1115 120.4659 120.8456 118.6688 121.1726 119.3751 119.4514 121.1629 119.3637 119.4729 118.5529 122.0414 119.4053 118.5518 122.0218 119.4261 119.0545 119.0546 121.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 12 12 12 8 8 8 38 38 32 32 32 33 33 33 4 4 5 5 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 6 6 8 8 21 21 1 1 1 28 28 28 29 29 29 12 12 30 30 31 31 13 13 17 17 13 13 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 1 1 1 1 1 1 2 2 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 12 12 12 14 14 9 9 9 9 9 9 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 11 13 28 29 3 9 8 14 21 8 14 21 18 19 18 19 6 14 21 6 14 21 6 14 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 2 3 15 30 31 15 30 31 15 30 31 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 7 19 7 19 7 18 7 60.3141 -60.4238 -179.589 174.9965 54.9657 -64.9589 -3.7914 -177.7991 150.6507 -84.5823 32.7691 -77.7829 46.9841 164.3355 0.2264 -179.9396 -179.8414 -0.0075 170.3846 46.2247 -71.5288 -68.2965 167.5436 49.7901 55.8577 -68.3022 173.9443 58.9233 -61.9987 178.0749 -61.1201 177.9579 58.0315 173.7556 52.8336 -67.0928 58.6071 176.7556 -62.5369 175.9978 -65.8536 54.8538 -60.4548 57.6937 178.4012 121.5401 -52.1476 -114.1895 72.1228 3.7707 -169.917 -179.8074 58.7215 -57.9348 -60.6896 177.8393 61.1831 61.2462 -60.2249 -176.8812 -79.1859 99.1796 41.3366 -140.2979 159.7477 -21.8868 178.3165 -2.0337 -0.0841 179.5657 -178.2931 1.9472 0.1012 -179.6585 -0.0316 179.7518 -179.6812 0.1023 -0.0018 -179.7936 179.7577 -0.0342 179.9653 0.1363 0.176 -179.653 -179.9488 -0.1198 -0.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 280.21509999999984 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S 0.74103 1.22735 0.97783 1.00738 1.06488 0.88179 1.79034 1.81081 1.79582 0.21208 0.20926 0.21185 0.59853 0.85510 0.66112 0.31849 0.89561 0.52200 1.13231 0.85941 0.94931 0.88073 1.15604 1.13007 1.18051 0.37573 0.35327 0.40978 1.13244 0.85921 0.97365 0.82668 1.15194 1.15869 1.10504 0.29910 0.38754 0.29849 1.13260 0.85894 0.98180 0.90722 1.30352 0.95586 1.09102 0.40282 0.18859 0.36548 1.13260 0.85894 0.98174 0.90731 1.19755 1.11042 1.04239 0.34068 0.27998 0.33702 1.15939 0.83096 0.84314 0.80011 0.92300 1.17393 0.96584 0.15822 0.49853 0.19131 1.15949 0.83052 0.90153 0.55708 1.02725 0.97042 0.98680 0.19795 0.05484 0.27347 1.17442 0.81393 0.71616 0.63033 0.85399 0.88009 0.83111 0.08543 0.08069 0.05776 1.17438 0.81402 0.72969 0.59106 0.87510 0.86574 0.84750 0.12745 0.04768 0.11166 1.17421 0.81424 0.72433 0.67997 0.92012 0.90524 0.89914 0.20426 0.19341 0.16538 1.17419 0.81426 0.71986 0.69925 0.87050 0.93551 0.92578 0.12703 0.24168 0.22855 1.17427 0.81414 0.71734 0.77900 0.80963 0.96062 0.90189 0.07651 0.30679 0.14765 1.17422 0.81416 0.71842 0.70392 0.85958 0.93871 0.89200 0.07219 0.23399 0.13943 1.17462 0.81378 0.80960 0.23087 0.79396 0.80028 0.85397 0.08302 0.14073 0.13407 1.17442 0.81388 0.76237 0.38771 0.89879 0.92165 0.75905 -0.11790 -0.26630 0.14117 1.17435 0.81401 0.75148 0.54901 0.91257 0.92925 0.79142 0.11716 0.09732 0.23290 1.17436 0.81401 0.75177 0.55406 0.90393 0.94037 0.78684 0.07800 0.18391 0.21660 1.17437 0.81401 0.75431 0.55829 0.90940 0.95133 0.76309 0.09612 0.15101 0.19378 1.17437 0.81401 0.75499 0.55176 0.92640 0.92656 0.77035 0.13629 0.09618 0.20711 1.17436 0.81397 0.76714 0.36309 0.79276 0.94858 0.84936 -0.01817 -0.20517 0.18307 0.50474 0.22895 0.51468 0.26510 0.50857 0.24562 0.51233 0.27375 0.50881 0.24715 0.51228 0.27530 0.50488 0.21506 0.51119 0.22893 0.50405 0.17946 0.50752 0.26107 0.50834 0.25629 0.50985 0.22872 0.50449 0.20773 0.51670 0.23301 0.51679 0.23051 0.50690 0.21072 0.50694 0.21060 0.47147 0.15471 4.0832 -2.8089 -0.1583 4.9586 -169.4283 -121.6642 -125.6738 -6.0639 -14.8936 8.4090 -30.5062 17.2579 13.2483 -6.0639 -14.8936 8.4090 221.3181 30.1948 -30.4802 -32.1595 -94.5703 -17.3296 -24.2056 4.7137 10.4196 17.6537 -12567.5650 -1167.2291 -768.7972 3.1865 -331.9384 191.8649 28.6524 182.8969 9.2156 -2124.5805 -1910.5778 -353.5398 61.3913 93.8961 -13.1045 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 0 0 280.21509999999984 AuxInfo=1/0/N:10,11,16,17,18,19,13,12,15,20,9,14,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,17.1,18.1,19.1/rA:38SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s12;s2s3s9;s13;s15;s15;s16;s17;s7s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s6;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.483055 0.000000 3.701154 2.322526 0.000000 8.998895 8.501848 10.742188 0.000000 9.061114 9.383128 11.456985 2.281128 0.000000 4.195298 3.488944 3.009054 10.673693 11.103091 0.000000 8.359184 8.349458 10.492392 1.292169 1.292094 10.315213 0.000000 1.936907 3.519831 3.228987 9.920603 10.014877 2.505218 9.332727 0.000000 2.855236 2.443234 2.493526 9.580362 9.990857 1.472673 9.178418 1.567616 0.000000 2.869680 4.672461 4.682484 9.874044 9.695141 3.059162 9.174161 1.539064 2.542257 0.000000 2.751750 4.413139 3.230011 11.380773 11.458660 2.990855 10.783236 1.544168 2.588966 2.539848 0.000000 1.896394 3.426815 4.689025 7.153060 7.236233 4.739622 6.511605 3.003733 3.337756 3.369698 4.324239 0.000000 2.794828 4.381248 5.727463 6.527326 6.529574 6.235642 5.820840 4.381584 4.795818 4.764799 5.514073 1.549708 0.000000 3.065982 1.406173 1.251815 9.645306 10.316360 2.480463 9.372254 2.574705 1.541472 3.908864 3.169502 3.671437 4.843845 0.000000 4.190884 5.099938 6.828445 5.038523 5.038908 7.091413 4.300708 5.530122 5.717259 5.695869 6.817688 2.528774 1.520498 5.824325 0.000000 4.969606 4.883672 6.909885 4.183322 4.804341 7.326404 3.778818 6.166958 6.000318 6.478590 7.498248 3.277009 2.554352 5.895587 1.421588 0.000000 5.086244 6.379996 8.043942 4.804422 4.184689 7.976953 3.779372 6.324286 6.675414 6.177881 7.620830 3.463381 2.558077 7.004869 1.420315 2.444488 0.000000 6.309208 6.005324 8.150107 2.777004 3.653501 8.365719 2.495457 7.383242 7.129395 7.544079 8.777817 4.529065 3.853992 7.094058 2.464131 1.407170 2.831670 0.000000 6.403418 7.286818 9.141633 3.652466 2.777026 8.947219 2.494650 7.517327 7.712518 7.285574 8.884772 4.667879 3.857448 8.049394 2.464067 2.831495 1.408509 2.469167 0.000000 6.904026 7.104128 9.167050 2.380427 2.380697 9.103668 1.482322 7.964750 7.892397 7.883799 9.382885 5.080430 4.338556 8.066825 2.818386 2.424155 2.424479 1.412785 1.411841 0.000000 3.101106 2.409601 3.321641 8.621261 9.047302 2.095990 8.237861 2.174259 1.103172 2.668225 3.514346 2.907052 4.399637 2.146861 5.071625 5.265160 5.978212 6.282401 6.897430 7.010991 0.000000 3.066205 4.620922 5.152972 8.895758 8.678645 3.497287 8.184313 2.207960 2.820567 1.105244 3.514572 2.890391 4.283287 4.173028 4.973204 5.729966 5.356592 6.684018 6.364177 6.945276 2.489230 0.000000 3.066740 5.533628 5.388285 10.340518 9.954047 4.033815 9.534286 2.183860 3.510115 1.103398 2.733647 3.770162 4.948644 4.738495 5.957686 6.926062 6.285943 8.008798 7.457238 8.223240 3.709765 1.790551 0.000000 3.851826 5.109370 4.923499 10.563987 10.428364 2.684777 9.913133 2.166210 2.744883 1.105421 2.827560 4.343267 5.798290 4.231649 6.652357 7.336621 7.121160 8.337509 8.147285 8.687173 2.938484 1.785352 1.801009 0.000000 2.877375 5.268346 4.173603 11.702304 11.595260 4.022640 11.005747 2.184438 3.541318 2.789872 1.104123 4.565398 5.577962 4.123525 6.945289 7.796724 7.620134 9.091204 8.939709 9.582369 4.340829 3.780002 2.526767 3.222528 0.000000 3.765883 4.974596 3.640396 12.072355 12.151704 2.701294 11.493925 2.176667 2.874526 2.757634 1.105393 5.162117 6.461200 3.649045 7.684706 8.323264 8.442366 9.548212 9.654153 10.136374 3.818300 3.805018 3.017205 2.594358 1.784516 0.000000 2.945340 4.117597 2.515600 11.615033 11.856863 3.285114 11.095254 2.208263 2.826464 3.512204 1.102787 4.627631 5.690857 2.832820 7.049968 7.613188 7.999624 8.941227 9.276767 9.675907 3.851449 4.382441 3.771716 3.820602 1.794376 1.795660 0.000000 2.485286 4.179826 5.375103 7.137000 6.965093 4.804776 6.386387 3.108350 3.572875 2.935761 4.517414 1.103170 2.194035 4.297586 2.790662 3.683690 3.307649 4.730595 4.441766 5.023100 3.004036 2.196950 3.279368 3.884852 4.684482 5.220608 5.052936 0.000000 2.482336 2.578589 4.260863 6.857304 7.260214 4.363894 6.396462 3.199377 2.984297 3.730820 4.584195 1.102718 2.194994 3.132736 2.796477 3.044349 3.915994 4.250266 4.919304 5.032648 2.373738 3.217927 4.382070 4.533621 5.057813 5.329491 4.768437 1.806438 0.000000 2.930666 4.113919 5.396327 6.863896 7.123342 6.439881 6.301165 4.670175 4.967710 5.358012 5.638969 2.174136 1.106546 4.668109 2.169191 2.750110 3.382914 4.122395 4.574199 4.844032 4.710636 5.025169 5.583758 6.371962 5.751864 6.646095 5.599519 3.094804 2.518677 0.000000 2.928319 5.254839 6.299179 7.149907 6.837063 6.744630 6.301568 4.608494 5.338868 4.847660 5.581869 2.177916 1.105257 5.506847 2.169860 3.443666 2.675690 4.618849 4.073763 4.844439 5.057478 4.454488 4.779915 5.936943 5.425655 6.557910 5.835345 2.528538 3.097303 1.780872 0.000000 4.955937 3.645937 3.552392 10.514159 11.062587 1.023403 10.248234 3.381424 2.115281 3.758059 4.010444 5.193770 6.689496 2.944759 7.368920 7.446672 8.250167 8.365705 9.095821 9.129971 2.313179 3.970800 4.799733 3.298157 5.034108 3.692318 4.265396 5.215961 4.650123 6.912034 7.303352 0.000000 4.558106 3.862935 2.718984 11.547903 12.015776 1.025208 11.202874 2.901109 2.104882 3.666157 2.854042 5.409082 6.843647 2.648761 7.820116 8.064367 8.762460 9.166694 9.793239 9.956871 2.972041 4.297842 4.497467 3.269104 3.921115 2.400266 2.925189 5.580300 5.076234 6.933584 7.306330 1.704755 0.000000 4.762662 4.105169 6.180356 4.840971 5.774904 6.914867 4.660098 5.932842 5.590087 6.480943 7.193284 3.281647 2.753489 5.239773 2.179654 1.096064 3.437834 2.167529 3.927542 3.419235 4.937298 5.847886 7.023799 7.301369 7.595154 8.021180 7.168681 3.937169 2.793765 2.583496 3.782497 7.018132 7.578179 0.000000 4.976539 6.840637 8.265894 5.774931 4.842387 8.092729 4.660537 6.219650 6.815077 5.935559 7.418306 3.605350 2.759864 7.271618 2.178221 3.437780 1.095862 3.927521 2.168799 3.419333 6.213862 5.180030 5.856523 6.911049 7.269505 8.238892 7.880808 3.290121 4.310548 3.684286 2.441286 8.464589 8.848106 4.343398 0.000000 7.056874 6.240640 8.479084 2.430711 3.974229 8.784764 2.691390 8.048601 7.611146 8.291611 9.440598 5.320499 4.745215 7.452449 3.465072 2.192550 3.924454 1.093148 3.448485 2.169671 6.747250 7.441883 8.845209 9.022376 9.842523 10.179940 9.534207 5.591174 4.862414 4.861634 5.590032 8.686120 9.572181 2.526191 5.020289 0.000000 7.203657 8.296226 10.097956 3.973671 2.430928 9.737845 2.690823 8.262886 8.550194 7.874871 9.613901 5.526490 4.749726 8.995267 3.464728 3.924292 2.193566 3.448792 1.093154 2.169052 7.729184 6.931789 7.953520 8.711440 9.595279 10.353109 10.080413 5.158166 5.865343 5.525043 4.788533 9.889783 10.604625 5.020321 2.527470 4.332689 0.000000 4.074333 0.996883 2.392488 8.811417 9.846238 4.245876 8.750674 4.307972 3.308065 5.570984 4.996905 4.133742 4.846708 1.970731 5.563048 5.216188 6.918576 6.327103 7.804450 7.527789 3.396431 5.575035 6.379349 6.017253 5.831480 5.588570 4.503644 5.000051 3.322477 4.363370 5.728058 4.390893 4.446591 4.298900 7.428551 6.458649 8.850999 0.000000 0.6670748 0.1077303 0.1026594 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 10633 LenP2D= 33064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.86D-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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1312.75344211108 -1312.25781142680 0.495630684278 -1310.59134087889 1.666470547915 -1313.06592287938 -2.474582000496 -1313.28135557891 -0.215432699530 -1313.29772179928 -0.016366220367 -1313.30465623605 -0.006934436767 -1313.30748255461 -0.002826318567 -1313.30828711198 -0.000804557371 -1313.30837410394 -0.000086991952 -1313.30841252609 -0.000038422153 -1313.30843486179 -0.000022335704 -1313.30844058846 -0.000005726668 -1313.30854102547 -0.000100437009 -1313.30854138335 -0.000000357883 -1313.30854148766 -0.000000104304 -1313.30854160630 -0.000000118637 -1313.30854165732 -0.000000051026 -1313.30854166389 -0.000000006567 -1313.30854166439 -0.000000000497 -1313.30854166445 -0.000000000068 -1313.30854166446 -0.000000000006 -1313.30854166 22 1.309259208402e+03 -6.443312185307e+03 2.141063684200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60645257e+00 -1.10511024e+00 -6.22912533e-02 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000118963 -0.016747509 0.033026570 -0.025332779 0.018191593 -0.005082805 0.061660684 0.008055968 0.035862653 -0.026328530 0.092562318 0.005619232 -0.052738882 -0.073943592 -0.031436276 -0.003481580 -0.003628930 0.002788156 0.063666011 -0.015103285 0.020935615 0.000001394 0.003589956 -0.007587822 0.002866268 0.009538597 -0.016425751 -0.001907528 -0.011684425 -0.006995495 0.016177331 -0.001720287 0.007323746 -0.007128877 0.011294664 -0.013190396 -0.005711848 -0.006114937 0.013761563 -0.044640472 -0.006435398 -0.032228833 0.007425017 -0.003699752 0.007052004 0.002903946 0.002801893 0.000662371 0.001726004 -0.003505572 -0.000319320 -0.009695155 0.013010565 -0.002098277 -0.013394974 -0.007126517 -0.006768253 0.010980330 -0.002606259 0.003581293 0.011286495 -0.003005860 0.010954819 -0.003326731 0.002977783 -0.001669452 0.000929749 -0.001821087 0.002814285 0.004907816 0.001278805 -0.004998350 -0.003936619 -0.002732753 0.000113392 0.002719812 -0.000489003 -0.006357059 -0.001576832 0.001132402 -0.000667252 -0.001287642 -0.001874509 0.002795486 -0.001142771 -0.004755863 0.002093796 0.001109572 0.000696362 -0.004943327 0.000315092 0.003404658 -0.004343657 -0.001885482 -0.003441054 -0.013941552 0.008058615 0.004612014 0.007066919 0.002080242 0.002012823 0.001691195 0.001627845 -0.003033259 0.000640340 -0.000782411 -0.001763636 -0.000431945 -0.000246873 0.001900793 0.000337167 0.004222724 -0.001827708 0.000365223 0.092562318 0.018060614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1313.34402067293 -1313.34404994659 -0.000029273668 -1313.34405008674 -0.000000140148 -1313.34405006256 0.000000024183 -1313.34405015596 -0.000000093396 -1313.34405015781 -0.000000001851 -1313.34405015860 -0.000000000789 -1313.34405015869 -0.000000000097 -1313.34405015867 0.000000000024 -1313.34405016 9 1.307936993410e+03 -6.365209464925e+03 2.103080693659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -88.078040 -18.822004 -18.800457 -18.800446 -18.775809 -14.211349 -14.000501 -10.045163 -9.978291 -9.964975 -9.958298 -9.950856 -9.942292 -9.942260 -9.936901 -9.936675 -9.935857 -9.926627 -9.893534 -9.892205 -7.678913 -5.702305 -5.697582 -5.688003 -1.109382 -1.024979 -0.953932 -0.945521 -0.835225 -0.822437 -0.766632 -0.751077 -0.716072 -0.710448 -0.661655 -0.660032 -0.629565 -0.612467 -0.583811 -0.569603 -0.558821 -0.538032 -0.498658 -0.493348 -0.485125 -0.468779 -0.462103 -0.456087 -0.441220 -0.436596 -0.432342 -0.422958 -0.420516 -0.411185 -0.405647 -0.398828 -0.392684 -0.380748 -0.379213 -0.360137 -0.355713 -0.349314 -0.344655 -0.339847 -0.336653 -0.321442 -0.316899 -0.315842 -0.297452 -0.285468 -0.270412 -0.270038 -0.258606 -0.257196 -0.253989 -0.246484 -0.238612 -0.207123 -0.196171 -0.138863 -0.069239 -0.062930 -0.052372 -0.007038 0.013407 0.027904 0.050854 0.052910 0.069293 0.071124 0.083720 0.094281 0.096646 0.110192 0.113325 0.121129 0.125275 0.128753 0.137871 0.141641 0.142981 0.144236 0.149019 0.154311 0.157187 0.161939 0.171718 0.177143 0.178654 0.186095 0.191664 0.197147 0.202018 0.205436 0.220802 0.225316 0.241103 0.242569 0.252411 0.260311 0.270461 0.272288 0.279193 0.295282 0.297258 0.310013 0.310272 0.312353 0.316986 0.322938 0.330414 0.332606 0.334903 0.343256 0.354458 0.358832 0.370421 0.377103 0.389028 0.391607 0.398579 0.406512 0.410684 0.432150 0.435801 0.444966 0.453833 0.462535 0.468382 0.474529 0.478675 0.483535 0.488315 0.502859 0.520751 0.534283 0.537345 0.539405 0.548473 0.562168 0.567833 0.586672 0.596053 0.603353 0.630895 0.635538 0.640747 0.664377 0.673605 0.682388 0.693789 0.707051 0.722044 0.734142 0.740393 0.767535 0.785213 0.791138 0.810988 0.825133 0.827480 0.843965 0.853091 0.884012 0.886800 0.894731 0.911128 0.921328 0.944402 0.953228 0.964841 0.974935 0.994413 1.005574 1.018464 1.024314 1.035801 1.055963 1.083134 1.085731 1.104182 1.117837 1.133097 1.161246 1.187199 1.196086 1.217825 1.221070 1.248897 1.275339 1.314881 1.348101 1.358616 1.391287 1.425621 1.446396 1.541209 1.605942 1.730384 1.737227 5.177375 5.190641 5.329150 7.477407 22.278536 22.389534 22.494816 22.516406 22.545450 22.562297 22.615462 22.617276 22.641829 22.646581 22.653199 22.683604 22.748443 31.341871 31.468708 41.445039 41.448142 41.541286 41.551651 191.722336 121.096127 29.116127 29.116157 29.117597 29.116914 22.046875 22.049002 15.957400 15.954717 15.958380 15.960914 15.955625 15.953497 15.954980 15.954564 15.954595 15.957329 15.956556 15.956077 15.955867 18.392956 17.452692 17.460444 17.472921 2.496140 2.508210 2.819004 2.849872 1.752358 1.559178 1.614896 1.639396 1.637841 1.631188 1.759424 1.795167 1.351986 2.054286 1.475504 1.773933 1.747861 1.448414 2.069101 1.559309 1.410876 1.705997 1.587423 1.460703 1.590542 1.779569 1.849937 1.652273 1.541023 1.354903 1.188971 1.403165 1.343428 1.382520 1.221307 1.776572 1.420509 1.301524 1.193089 1.227076 1.505125 1.276613 1.282432 1.371641 1.576824 2.374344 1.941022 2.080819 1.370015 2.382808 1.388047 2.336124 2.586992 1.813814 1.879089 2.446083 1.402790 2.345843 1.844942 1.926348 2.088258 1.638385 1.357977 2.334122 1.757424 1.209183 1.177880 1.619648 1.644882 1.678966 1.274845 1.258472 1.615232 1.245102 1.210162 1.586705 1.619498 1.325476 1.413109 1.682257 1.578991 1.837786 1.522344 1.392978 1.284509 1.430872 1.606969 1.652182 1.742328 1.370662 1.774244 1.538435 1.448527 1.599514 1.509745 1.493298 1.751733 1.486353 1.579783 1.628482 1.700362 1.839316 1.368526 1.799080 1.535816 1.152857 1.768295 1.616244 1.749577 1.823372 1.661725 1.899170 2.494615 1.884527 2.069540 1.954637 2.137584 2.229138 2.361673 2.024548 2.151028 1.793055 2.164766 2.428819 1.946643 1.952537 2.798997 1.947833 1.997836 2.043283 2.185040 2.301128 2.510419 2.172036 2.233863 2.308811 2.325325 2.863432 2.884330 2.621885 2.303604 2.341942 2.159128 2.481290 2.622175 2.487729 2.361654 2.433572 2.398279 2.296048 2.476010 2.608379 2.578055 2.625204 2.609103 2.567213 2.326539 2.849951 2.377342 2.856349 2.834407 3.018962 2.886128 2.961347 3.058117 3.012885 2.930698 2.914578 2.912478 2.955290 2.999418 3.040331 2.981121 2.829349 2.693992 2.774577 3.019148 2.767850 2.615559 2.581239 2.750092 2.715178 2.838843 2.852076 2.794161 2.816196 2.781174 3.314155 2.825750 3.351349 3.542928 3.036002 4.848466 4.835018 5.244760 5.361409 13.892953 13.840669 13.874859 29.743551 57.408425 57.407459 57.413305 57.408906 57.407440 57.403805 57.397052 57.396916 57.377781 57.397376 57.375839 57.398004 57.383569 80.066725 80.072032 105.854245 105.851847 105.840571 105.838896 495.262266 1.307936993410D+03 PT9801.900S 2018-04-17T11:35:20.000+02:00 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 37 38 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.218720 -0.427175 -0.192784 -0.187834 -0.188623 -0.544428 0.040643 -0.123913 -0.184267 -0.680291 -0.736614 -0.687832 -0.546622 0.165109 0.525157 -0.369463 -0.403844 -0.365701 -0.358030 0.331010 0.266309 0.220220 0.245815 0.213925 0.244043 0.212418 0.280054 0.259877 0.316486 0.231414 0.235371 0.261424 0.287782 0.250284 0.252697 0.282381 0.282453 0.373827 0.00000 -14.21135 -14.00050 -10.04516 -9.97829 -9.96498 -9.95830 -9.95086 -9.94229 -9.94226 -9.93690 -9.93667 -9.93586 -9.92663 -9.89353 -9.89221 -7.67891 -5.70231 -5.69758 -5.68800 -1.10938 -1.02498 -0.95393 -0.94552 -0.83522 -0.82244 -0.76663 -0.75108 -0.71607 -0.71045 -0.66165 -0.66003 -0.62956 -0.61247 -0.58381 -0.56960 -0.55882 -0.53803 -0.49866 -0.49335 -0.48513 -0.46878 -0.46210 -0.45609 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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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S 0.74106 1.22731 0.97834 1.00772 1.06939 0.89011 1.78891 1.81046 1.79519 0.21263 0.20957 0.21219 0.57466 0.84706 0.64838 0.34563 0.92526 0.55961 1.13238 0.85935 0.95375 0.89319 1.15862 1.10412 1.17791 0.39641 0.33886 0.41514 1.13254 0.85915 0.97698 0.84821 1.10054 1.18005 1.09602 0.28796 0.41247 0.33833 1.13276 0.85883 0.99110 0.93091 1.30565 0.89796 1.08221 0.43056 0.19843 0.38226 1.13276 0.85883 0.99114 0.93097 1.14485 1.08953 1.05137 0.34367 0.30185 0.36541 1.15927 0.83118 0.82841 0.78225 0.93147 1.16157 0.99051 0.15903 0.48659 0.26498 1.15967 0.83046 0.89544 0.64514 0.99735 0.94457 0.96483 0.18897 0.05188 0.29433 1.17456 0.81394 0.71957 0.64512 0.83333 0.85795 0.80558 0.08170 0.07912 0.05234 1.17437 0.81405 0.73025 0.60216 0.89239 0.86878 0.82993 0.11970 0.06670 0.07286 1.17425 0.81426 0.72454 0.69248 0.92057 0.89372 0.89372 0.21306 0.18560 0.15849 1.17422 0.81428 0.72086 0.71331 0.85606 0.93175 0.92925 0.12165 0.22957 0.22702 1.17435 0.81418 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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 37 38 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.156515 -0.429731 -0.232235 -0.210680 -0.210366 -0.595243 0.027359 -0.063210 -0.171189 -0.670696 -0.717966 -0.659644 -0.535027 0.178630 0.506014 -0.363124 -0.392098 -0.358181 -0.350923 0.367080 0.265798 0.207465 0.230429 0.251801 0.231547 0.224995 0.270531 0.260612 0.288422 0.233201 0.232769 0.286750 0.297161 0.248438 0.248733 0.285089 0.285598 0.375373 0.00000 1.74793120e+00 -9.77159656e-02 -1.08062723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4428 -0.2484 -0.2747 4.4582 -173.3343 -118.3363 -125.9296 8.9100 -17.9496 0.6592 -34.1342 20.8638 13.2705 8.9100 -17.9496 0.6592 226.1615 50.8718 -30.2562 -12.1230 -42.2938 -8.7859 -18.1061 30.9881 0.9040 -18.4379 -13172.9533 -1279.6098 -826.6005 364.9515 -461.7173 309.2411 54.6792 144.8822 -9.1007 -2105.8563 -1992.3188 -351.8878 -64.4689 15.4077 125.4020 0 -1313.3440502 5.366E-9 1.144E-5 -25.377978,15.5117031,9.8662749,6.6243613,-13.3450837,0.4901136 C01 [X(C13H18N2O4S1)] 1.7479312 -0.097716 -0.1080627 @ 0.000016174 0.000007475 -0.000034209 0.000005261 -0.000001493 0.000001334 0.000006721 0.000001469 0.000005221 0.000007157 -0.000002440 -0.000002059 0.000009287 0.000007825 0.000002194 -0.000018898 -0.000008244 0.000016704 -0.000023446 0.000011058 -0.000018232 -0.000036134 -0.000018822 0.000061711 0.000028657 0.000028188 -0.000035657 0.000002225 -0.000003869 -0.000012249 0.000011837 0.000010695 0.000010016 0.000006392 -0.000002120 -0.000009889 -0.000001681 0.000004546 0.000003834 0.000003064 -0.000011783 -0.000003064 0.000000633 0.000006212 -0.000001972 0.000004237 0.000000053 -0.000000044 -0.000001006 0.000002889 -0.000000755 -0.000006206 0.000004357 -0.000007564 -0.000007140 0.000003544 -0.000002785 0.000020136 0.000001040 0.000005459 -0.000003178 -0.000012473 -0.000002634 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AuxInfo=1/0/N:10,11,16,17,18,19,13,12,15,20,9,14,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,17.1,18.1,19.1/rA:38SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s12;s2s3s9;s13;s15;s15;s16;s17;s7s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s6;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000294595 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H18N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.21509999999984 0 1 AuxInfo=1/0/N:10,11,16,17,18,19,13,12,15,20,9,14,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,17.1,18.1,19.1/rA:38SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s12;s2s3s9;s13;s15;s15;s16;s17;s7s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s6;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4207.inp" -scrdir="/scratch/" chk=000294595-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 000294595 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000572 0.000077 0.103553 0.028029 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.727901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.8477329834 244 564 244 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 38 38 38 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 0 0 280.21509999999984 AuxInfo=1/0/N:10,11,16,17,18,19,13,12,15,20,9,14,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,17.1,18.1,19.1/rA:38SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s12;s2s3s9;s13;s15;s15;s16;s17;s7s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s6;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.483054 0.000000 3.701154 2.322526 0.000000 8.998895 8.501848 10.742188 0.000000 9.061115 9.383128 11.456986 2.281127 0.000000 4.195298 3.488944 3.009053 10.673692 11.103091 0.000000 8.359185 8.349458 10.492393 1.292168 1.292093 10.315213 0.000000 1.936907 3.519830 3.228986 9.920603 10.014877 2.505217 9.332727 0.000000 2.855237 2.443234 2.493526 9.580362 9.990857 1.472672 9.178419 1.567615 0.000000 2.869680 4.672461 4.682483 9.874044 9.695142 3.059162 9.174162 1.539063 2.542256 0.000000 2.751750 4.413138 3.230011 11.380773 11.458660 2.990855 10.783236 1.544168 2.588965 2.539848 0.000000 1.896394 3.426815 4.689026 7.153060 7.236233 4.739622 6.511605 3.003734 3.337757 3.369699 4.324238 0.000000 2.794828 4.381248 5.727463 6.527326 6.529574 6.235641 5.820840 4.381584 4.795818 4.764798 5.514073 1.549707 0.000000 3.065982 1.406172 1.251815 9.645306 10.316360 2.480463 9.372254 2.574705 1.541472 3.908864 3.169502 3.671437 4.843845 0.000000 4.190885 5.099938 6.828446 5.038523 5.038908 7.091413 4.300708 5.530123 5.717260 5.695869 6.817688 2.528774 1.520498 5.824325 0.000000 4.969606 4.883672 6.909885 4.183322 4.804341 7.326405 3.778819 6.166959 6.000319 6.478591 7.498248 3.277010 2.554352 5.895587 1.421588 0.000000 5.086244 6.379996 8.043942 4.804422 4.184690 7.976953 3.779373 6.324287 6.675414 6.177882 7.620830 3.463381 2.558077 7.004869 1.420314 2.444488 0.000000 6.309209 6.005324 8.150108 2.777004 3.653501 8.365719 2.495457 7.383242 7.129396 7.544079 8.777817 4.529065 3.853992 7.094058 2.464130 1.407170 2.831670 0.000000 6.403418 7.286818 9.141633 3.652466 2.777026 8.947218 2.494651 7.517328 7.712518 7.285574 8.884771 4.667879 3.857448 8.049393 2.464067 2.831495 1.408510 2.469167 0.000000 6.904026 7.104128 9.167050 2.380426 2.380697 9.103668 1.482322 7.964751 7.892397 7.883799 9.382885 5.080430 4.338556 8.066825 2.818386 2.424155 2.424480 1.412785 1.411841 0.000000 3.101106 2.409601 3.321641 8.621262 9.047302 2.095990 8.237862 2.174259 1.103172 2.668225 3.514346 2.907054 4.399638 2.146861 5.071626 5.265161 5.978212 6.282402 6.897430 7.010991 0.000000 3.066206 4.620922 5.152972 8.895758 8.678645 3.497286 8.184313 2.207959 2.820567 1.105245 3.514573 2.890392 4.283287 4.173028 4.973204 5.729966 5.356593 6.684018 6.364177 6.945276 2.489231 0.000000 3.066740 5.533628 5.388285 10.340517 9.954047 4.033815 9.534286 2.183860 3.510115 1.103399 2.733647 3.770161 4.948644 4.738495 5.957686 6.926062 6.285942 8.008798 7.457238 8.223240 3.709765 1.790551 0.000000 3.851826 5.109369 4.923498 10.563987 10.428364 2.684776 9.913134 2.166210 2.744882 1.105421 2.827560 4.343268 5.798290 4.231649 6.652357 7.336621 7.121160 8.337509 8.147285 8.687173 2.938484 1.785352 1.801009 0.000000 2.877375 5.268346 4.173603 11.702304 11.595260 4.022640 11.005748 2.184438 3.541318 2.789871 1.104123 4.565398 5.577962 4.123526 6.945290 7.796724 7.620134 9.091204 8.939710 9.582369 4.340829 3.780002 2.526767 3.222528 0.000000 3.765883 4.974596 3.640396 12.072355 12.151705 2.701294 11.493925 2.176666 2.874525 2.757633 1.105394 5.162117 6.461200 3.649046 7.684707 8.323264 8.442366 9.548212 9.654153 10.136374 3.818300 3.805018 3.017205 2.594357 1.784516 0.000000 2.945340 4.117597 2.515600 11.615033 11.856864 3.285114 11.095255 2.208263 2.826464 3.512203 1.102787 4.627631 5.690857 2.832821 7.049969 7.613188 7.999625 8.941227 9.276767 9.675908 3.851449 4.382441 3.771716 3.820601 1.794375 1.795661 0.000000 2.485287 4.179825 5.375103 7.137000 6.965094 4.804775 6.386388 3.108350 3.572875 2.935761 4.517414 1.103170 2.194035 4.297586 2.790663 3.683691 3.307649 4.730595 4.441767 5.023101 3.004036 2.196950 3.279368 3.884851 4.684482 5.220608 5.052936 0.000000 2.482336 2.578589 4.260863 6.857304 7.260214 4.363893 6.396463 3.199377 2.984297 3.730820 4.584194 1.102718 2.194994 3.132736 2.796478 3.044349 3.915994 4.250266 4.919304 5.032648 2.373739 3.217927 4.382069 4.533620 5.057813 5.329491 4.768437 1.806438 0.000000 2.930666 4.113919 5.396327 6.863896 7.123342 6.439881 6.301165 4.670176 4.967710 5.358012 5.638969 2.174136 1.106547 4.668109 2.169191 2.750110 3.382914 4.122395 4.574199 4.844033 4.710637 5.025169 5.583758 6.371963 5.751865 6.646095 5.599519 3.094805 2.518678 0.000000 2.928319 5.254839 6.299179 7.149907 6.837063 6.744629 6.301569 4.608494 5.338868 4.847660 5.581868 2.177914 1.105256 5.506846 2.169860 3.443666 2.675690 4.618849 4.073764 4.844439 5.057478 4.454488 4.779914 5.936942 5.425655 6.557910 5.835345 2.528538 3.097303 1.780872 0.000000 4.955936 3.645937 3.552392 10.514158 11.062587 1.023403 10.248234 3.381423 2.115281 3.758059 4.010444 5.193770 6.689495 2.944759 7.368920 7.446672 8.250167 8.365705 9.095820 9.129970 2.313179 3.970799 4.799733 3.298157 5.034108 3.692318 4.265396 5.215960 4.650122 6.912034 7.303351 0.000000 4.558106 3.862935 2.718984 11.547903 12.015777 1.025208 11.202874 2.901109 2.104881 3.666157 2.854043 5.409083 6.843648 2.648762 7.820116 8.064367 8.762460 9.166694 9.793240 9.956871 2.972041 4.297842 4.497468 3.269103 3.921116 2.400267 2.925189 5.580300 5.076234 6.933584 7.306330 1.704755 0.000000 4.762662 4.105168 6.180356 4.840971 5.774904 6.914867 4.660098 5.932841 5.590088 6.480943 7.193283 3.281647 2.753489 5.239772 2.179653 1.096063 3.437834 2.167529 3.927542 3.419235 4.937299 5.847886 7.023798 7.301368 7.595154 8.021180 7.168681 3.937169 2.793765 2.583495 3.782496 7.018132 7.578179 0.000000 4.976539 6.840636 8.265894 5.774931 4.842387 8.092729 4.660537 6.219650 6.815077 5.935559 7.418306 3.605350 2.759864 7.271618 2.178220 3.437779 1.095862 3.927521 2.168799 3.419333 6.213863 5.180031 5.856523 6.911049 7.269505 8.238892 7.880808 3.290121 4.310548 3.684285 2.441286 8.464588 8.848106 4.343397 0.000000 7.056874 6.240639 8.479084 2.430711 3.974229 8.784764 2.691390 8.048601 7.611147 8.291611 9.440597 5.320499 4.745214 7.452449 3.465071 2.192550 3.924454 1.093148 3.448485 2.169671 6.747250 7.441883 8.845208 9.022376 9.842523 10.179940 9.534207 5.591174 4.862414 4.861633 5.590031 8.686120 9.572181 2.526191 5.020288 0.000000 7.203657 8.296226 10.097956 3.973671 2.430928 9.737845 2.690823 8.262886 8.550195 7.874872 9.613901 5.526490 4.749726 8.995267 3.464728 3.924292 2.193566 3.448793 1.093155 2.169053 7.729185 6.931789 7.953520 8.711440 9.595280 10.353109 10.080413 5.158167 5.865343 5.525043 4.788534 9.889783 10.604626 5.020321 2.527470 4.332689 0.000000 4.074333 0.996884 2.392488 8.811416 9.846238 4.245877 8.750674 4.307972 3.308065 5.570984 4.996905 4.133742 4.846707 1.970730 5.563048 5.216188 6.918576 6.327102 7.804450 7.527789 3.396431 5.575035 6.379349 6.017253 5.831480 5.588570 4.503644 5.000050 3.322477 4.363369 5.728057 4.390893 4.446592 4.298899 7.428551 6.458648 8.850999 0.000000 C13H18N2O4S 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 0 0 280.21509999999984 AuxInfo=1/0/N:10,11,16,17,18,19,13,12,15,20,9,14,8,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,17.1,18.1,19.1/rA:38SOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1;s6s8;s8;s8;s1;s12;s2s3s9;s13;s15;s15;s16;s17;s7s18s19;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s6;s6;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6670748 0.1077303 0.1026594 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= 12880 NPrTT= 64734 LenC2= 10633 LenP2D= 33064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.86D-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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1312.77067390699 -1312.86300252069 -0.092328613698 -1306.12076299393 6.742239526759 -1312.89272031469 -6.771957320756 -1311.41971293167 1.473007383017 -1313.30530801962 -1.885595087946 -1313.32226471457 -0.016956694948 -1313.34088494415 -0.018620229580 -1313.34196625410 -0.001081309956 -1313.34357113046 -0.001604876355 -1313.34376654054 -0.000195410084 -1313.34377991424 -0.000013373695 -1313.34394375172 -0.000163837479 -1313.34393145798 0.000012293733 -1313.34394694695 -0.000015488964 -1313.34394738454 -0.000000437597 -1313.34394746568 -0.000000081132 -1313.34394770518 -0.000000239508 -1313.34394772661 -0.000000021429 -1313.34394772896 -0.000000002345 -1313.34394772904 -0.000000000083 -1313.34394772910 -0.000000000054 -1313.34394773 22 1.307937432334e+03 -6.365210240005e+03 2.103081126958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085245. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.24D+02 1.54D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.35D+02 6.07D+00. 114 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.44D+00 1.39D-01. 114 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.19D-03 4.73D-03. 76 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.40D-07 4.84D-05. 12 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.95D-11 7.89D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.90D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.217 12.477 177.953 18.088 -5.708 138.494 461.473 16.145 394.357 65.889 -19.139 256.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3023.100S 2018-04-17T11:48:08.000+02:00 -88.07801 -18.82200 -18.80045 -18.80044 -18.77581 -14.21135 -14.00053 -10.04516 -9.97828 -9.96498 -9.95828 -9.95086 -9.94229 -9.94225 -9.93690 -9.93667 -9.93585 -9.92663 -9.89353 -9.89220 -7.67888 -5.70228 -5.69755 -5.68797 -1.10938 -1.02498 -0.95393 -0.94553 -0.83524 -0.82243 -0.76663 -0.75107 -0.71607 -0.71045 -0.66165 -0.66003 -0.62956 -0.61246 -0.58381 -0.56961 -0.55882 -0.53803 -0.49866 -0.49335 -0.48513 -0.46878 -0.46210 -0.45609 -0.44122 -0.43660 -0.43234 -0.42296 -0.42051 -0.41118 -0.40565 -0.39883 -0.39268 -0.38075 -0.37921 -0.36014 -0.35571 -0.34931 -0.34465 -0.33984 -0.33665 -0.32144 -0.31689 -0.31584 -0.29745 -0.28547 -0.27040 -0.27003 -0.25860 -0.25719 -0.25399 -0.24649 -0.23861 -0.20714 -0.19614 -0.13886 -0.06924 -0.06293 -0.05237 -0.00703 0.01342 0.02791 0.05085 0.05292 0.06929 0.07113 0.08372 0.09428 0.09665 0.11020 0.11333 0.12113 0.12527 0.12876 0.13788 0.14164 0.14300 0.14424 0.14902 0.15432 0.15719 0.16194 0.17172 0.17716 0.17866 0.18610 0.19166 0.19715 0.20203 0.20545 0.22081 0.22532 0.24113 0.24258 0.25242 0.26032 0.27045 0.27230 0.27919 0.29529 0.29727 0.31003 0.31029 0.31234 0.31700 0.32299 0.33041 0.33262 0.33491 0.34326 0.35446 0.35887 0.37042 0.37710 0.38906 0.39162 0.39858 0.40653 0.41067 0.43215 0.43581 0.44497 0.45383 0.46256 0.46839 0.47454 0.47867 0.48354 0.48835 0.50286 0.52076 0.53429 0.53735 0.53941 0.54846 0.56217 0.56783 0.58667 0.59608 0.60339 0.63091 0.63555 0.64077 0.66439 0.67360 0.68238 0.69381 0.70704 0.72206 0.73414 0.74039 0.76753 0.78522 0.79115 0.81099 0.82517 0.82749 0.84397 0.85310 0.88401 0.88680 0.89474 0.91113 0.92135 0.94441 0.95323 0.96484 0.97495 0.99442 1.00558 1.01847 1.02437 1.03580 1.05597 1.08313 1.08574 1.10419 1.11784 1.13310 1.16126 1.18722 1.19609 1.21784 1.22106 1.24891 1.27535 1.31487 1.34810 1.35862 1.39128 1.42562 1.44640 1.54120 1.60598 1.73040 1.73722 5.17741 5.19069 5.32917 7.47744 22.27854 22.38954 22.49482 22.51641 22.54545 22.56230 22.61547 22.61727 22.64183 22.64659 22.65321 22.68361 22.74844 31.34188 31.46868 41.44504 41.44815 41.54128 41.55165 191.72237 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 37 38 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.156511 -0.429786 -0.232277 -0.210696 -0.210369 -0.595334 0.027322 -0.063145 -0.171248 -0.670860 -0.717921 -0.659494 -0.535173 0.178865 0.506002 -0.363124 -0.392159 -0.358213 -0.351051 0.367283 0.265811 0.207478 0.230471 0.251823 0.231537 0.224965 0.270518 0.260608 0.288342 0.233232 0.232809 0.286784 0.297180 0.248452 0.248760 0.285096 0.285647 0.375356 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 S O O O O N N C C C C C C C C C C C C C 0.156511 -0.054430 -0.232277 -0.210696 -0.210369 -0.011370 0.027322 -0.063145 0.094563 0.018912 0.009099 -0.110544 -0.069132 0.178865 0.506002 -0.114672 -0.143399 -0.073117 -0.065405 0.367283 0.00000 -1.75242901e+00 -2.74652953e-02 6.80600211e-02 2.77217294e+02 1.24773208e+01 1.77952670e+02 1.80882372e+01 -5.70776088e+00 1.38493614e+02 -18.3271 -6.5661 -0.0019 -0.0013 -0.0007 3.0846 11.6339 17.5952 26.7965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9826 16.2437 26.7221 38.3551 65.1146 66.9293 80.4558 93.4454 114.6529 138.2262 162.2409 189.0345 199.8674 211.2985 235.0996 236.6061 251.8226 271.9356 291.7526 307.7861 327.0944 338.0338 347.2282 358.6104 387.0139 398.0907 408.1575 460.2763 504.8074 508.0333 586.9578 591.6536 614.3264 628.0383 642.5093 649.5693 667.4031 686.1739 698.1569 738.3132 776.8203 787.6198 790.2679 822.1327 852.4382 864.4583 871.7615 944.8793 963.8701 973.5575 986.8142 995.1692 998.9013 1005.8095 1025.0450 1035.7771 1082.4497 1093.0033 1096.6812 1106.7337 1136.0684 1149.6350 1180.5060 1191.7695 1214.5478 1222.5681 1224.5969 1241.7363 1247.1254 1271.1996 1301.8286 1315.4368 1322.4166 1364.7429 1371.7697 1376.9659 1390.0476 1402.5197 1419.7369 1452.9177 1462.6535 1469.8272 1475.9904 1479.5907 1484.7915 1488.3806 1595.9287 1607.8043 1639.3830 1652.7857 2982.3698 2989.1361 2998.6923 3019.9786 3055.9413 3056.4993 3074.1707 3082.4503 3095.4474 3100.0009 3101.9841 3137.4747 3141.1103 3181.4205 3183.7936 3466.3910 3492.0925 3595.5674 5.1876 5.5469 6.6141 4.4861 7.2527 6.9388 6.4366 4.1689 2.8895 6.8800 5.5474 1.7386 1.8798 5.3532 3.2532 1.2088 3.0153 3.0081 1.3989 2.4335 4.2934 2.9208 2.9968 3.8380 5.0006 4.2428 2.8917 4.4875 4.2748 4.9385 2.4284 1.4075 6.8828 6.8858 2.9907 1.7385 5.0062 3.6004 5.1469 5.3049 5.7054 1.8928 1.5374 3.9332 1.2451 3.6545 1.8850 1.4367 2.5962 1.4658 1.3608 1.3727 1.3356 3.0619 4.0926 2.2253 2.1763 3.2223 1.2901 1.7707 1.1138 2.3416 1.3332 1.8534 2.4867 6.1923 2.3373 1.2576 1.9923 1.2111 1.2805 1.3846 1.6452 7.3985 1.2192 1.2849 1.1962 8.2925 3.2895 1.0604 1.0739 1.0498 1.0604 2.0629 1.1963 1.0519 7.6611 6.3534 1.1957 4.9088 1.0350 1.0356 1.0596 1.0552 1.0887 1.0997 1.0985 1.0986 1.1001 1.1092 1.1005 1.0905 1.0907 1.0943 1.0954 1.0450 1.0637 1.0985 0.0002 0.0009 0.0028 0.0039 0.0181 0.0183 0.0245 0.0214 0.0224 0.0774 0.0860 0.0366 0.0442 0.1408 0.1059 0.0399 0.1127 0.1311 0.0702 0.1358 0.2706 0.1966 0.2129 0.2908 0.4413 0.3962 0.2838 0.5601 0.6418 0.7510 0.4929 0.2903 1.5304 1.6002 0.7274 0.4322 1.3138 0.9988 1.4781 1.7038 2.0285 0.6918 0.5657 1.5663 0.5331 1.6091 0.8440 0.7557 1.4211 0.8186 0.7808 0.8010 0.7852 1.8251 2.5336 1.4066 1.5024 2.2681 0.9142 1.2779 0.8470 1.8234 1.0947 1.5510 2.1612 5.4532 2.0652 1.1425 1.8257 1.1531 1.2786 1.4116 1.6951 8.1189 1.3517 1.4354 1.3618 9.6107 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