Gaussian 09 GINC-KIMIK2074 CBGUSER 000266515 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 399.71999999999986 0 1 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,1,12,13,10,11,6,7,8,9,4,5,2,3/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42ClSSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s1s19;s20;s13s21s22;s2;s3;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8227.inp" -scrdir="/scratch/" chk=000266515.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266515 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 35 32 32 16 16 16 16 16 16 16 16 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 0 0 0 0 2 2 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 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 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 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 5 10 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 21 4 6 7 24 5 8 9 25 17 18 13 13 14 15 16 23 17 26 27 18 28 29 19 20 30 31 32 33 21 34 22 35 23 23 36 37 38 39 40 41 42 1.7179 1.6957 1.441 1.4544 1.7154 1.6953 1.4407 1.4545 1.7156 1.4319 1.4321 1.2274 1.2182 1.4838 1.4838 1.3762 1.4574 1.5372 1.1142 1.1263 1.537 1.1145 1.1262 1.4261 1.4324 1.1078 1.1105 1.1078 1.1106 1.3847 1.0893 1.376 1.0881 1.4083 1.4201 1.0996 1.1192 1.0994 1.104 1.1192 1.0994 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 4 4 6 6 7 5 5 5 8 8 9 2 3 14 14 15 10 10 11 12 12 12 17 17 26 12 12 12 18 18 28 12 12 19 4 4 4 14 14 30 5 5 5 15 15 32 16 16 21 16 16 22 1 1 19 20 20 23 13 13 21 2 2 2 37 37 38 3 3 3 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 5 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 24 7 24 24 8 9 25 9 25 25 17 18 15 16 16 11 23 23 17 26 27 26 27 27 18 28 29 28 29 29 19 20 20 14 30 31 30 31 31 15 32 33 32 33 33 21 34 34 22 35 35 19 23 23 23 36 36 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 105.0617 107.2471 99.4091 116.0732 111.9435 115.0289 105.1756 107.223 99.3386 116.1198 111.9615 114.945 117.6865 117.733 114.7412 122.6302 122.6265 123.6824 116.6252 119.6924 111.2292 110.5916 108.4227 110.2973 110.3194 105.8263 111.2934 110.5139 108.4223 110.2937 110.3406 105.8187 120.838 120.9682 118.1937 110.1908 110.3093 102.8723 111.967 112.2206 108.9103 110.17 110.3334 102.8883 111.9737 112.2282 108.8778 120.1467 120.2009 119.6521 120.44 119.9714 119.5884 117.2028 120.9785 121.8187 121.4937 120.4922 118.0141 124.3651 117.7279 117.907 112.4044 114.4668 113.5184 105.9434 103.9082 105.7047 112.3913 114.4607 113.5121 105.9617 103.9246 105.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 6 7 24 4 4 4 6 6 6 7 7 7 8 9 25 5 5 5 8 8 8 9 9 9 2 2 2 3 3 3 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 10 10 11 11 12 12 12 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 12 12 20 20 12 12 19 19 16 16 34 34 16 16 35 35 1 1 19 19 20 20 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 24 24 24 24 24 24 24 24 24 5 5 5 25 25 25 25 25 25 25 25 25 17 17 17 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 17 17 17 37 38 39 37 38 39 37 38 39 18 18 18 40 41 42 40 41 42 40 41 42 14 30 31 15 32 33 17 26 27 17 26 27 18 28 29 18 28 29 19 20 19 20 21 22 21 22 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 21 34 21 34 22 35 22 35 1 23 1 23 23 36 23 36 13 22 13 22 13 21 13 21 56.4489 -67.6158 172.3524 82.677 -156.3913 -34.9012 -166.7906 -45.8589 75.6312 -31.4687 89.4631 -149.0469 56.566 -67.6041 172.4981 83.1422 -155.9164 -34.4436 -166.2258 -45.2845 76.1883 -30.9014 90.0399 -148.4873 85.1866 -38.9444 -154.9879 85.4011 -38.7406 -154.7655 -83.5078 153.5706 37.9621 97.0035 -25.9181 -141.5266 -84.1132 152.9798 37.4233 95.3755 -27.5315 -143.088 177.6307 -2.464 -1.8179 178.0874 179.6677 -0.3319 -0.3467 179.6537 77.9772 -158.8547 -36.0165 -158.9323 -35.7642 87.074 -42.379 80.7891 -156.3727 77.5157 -159.2955 -36.4893 -159.451 -36.2623 86.544 -42.8964 80.2923 -156.9015 179.7836 -0.0283 -0.1243 -179.9362 -179.8968 0.2469 0.0109 -179.8453 -179.9225 0.1502 -0.1095 179.9632 0.0801 -179.9887 179.9368 -0.1319 0.0168 -179.9836 179.9414 -0.059 179.942 -0.0576 0.0091 -179.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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 42 42 42 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= 19306 NPrTT= 95839 LenC2= 15328 LenP2D= 45876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.05D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00369 0.00521 0.00693 0.00871 0.01001 0.01029 0.01472 0.01607 0.01751 0.01906 0.01921 0.01947 0.01960 0.01981 0.02084 0.02128 0.02160 0.02228 0.02279 0.03110 0.04047 0.04414 0.05134 0.05311 0.05402 0.05448 0.06059 0.06660 0.07101 0.07190 0.07234 0.07382 0.07964 0.08132 0.08463 0.09480 0.09585 0.09737 0.11145 0.11471 0.11692 0.11791 0.12181 0.13076 0.13468 0.14516 0.14726 0.15649 0.15689 0.15985 0.16004 0.16010 0.16034 0.16079 0.16158 0.16294 0.16554 0.19067 0.19706 0.19973 0.22400 0.22437 0.23579 0.24030 0.24628 0.24747 0.24929 0.25000 0.25031 0.25098 0.25523 0.25879 0.26705 0.28927 0.29007 0.31001 0.31286 0.31643 0.31731 0.31943 0.32543 0.32629 0.32751 0.32830 0.32893 0.33239 0.33247 0.33461 0.33636 0.33730 0.33759 0.33767 0.34135 0.34769 0.34858 0.35158 0.35384 0.36207 0.36862 0.38041 0.38534 0.39289 0.40325 0.40709 0.42287 0.43165 0.46255 0.48860 0.49899 0.52114 0.53539 0.60174 0.71028 0.89806 0.94498 0.94774 0.95298 1.00158 2.46155 RFO step: Lambda=-2.70385818D-06. 1 2 3 0.00177795 0.00000888 0.00000000 0.00000239 0.00000149 0.00000149 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 R39 R40 R41 R42 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 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D91 D92 3.42698 3.54992 3.05261 3.07456 3.57579 3.54727 3.05240 3.07374 3.57562 2.80762 2.80853 2.45742 2.43848 2.79224 2.79221 2.63337 2.77771 2.91393 2.08645 2.08477 2.91446 2.08686 2.08457 2.70706 2.71468 2.09567 2.08730 2.09565 2.08725 2.65028 2.06249 2.63541 2.06399 2.68619 2.68529 2.06625 2.08089 2.07689 2.07440 2.08104 2.07685 2.07437 1.89433 1.91667 1.64377 2.05713 1.96346 1.94265 1.89512 1.91450 1.64251 2.05850 1.96518 1.94154 1.97347 1.97291 2.04438 2.11816 2.12064 2.15257 2.04430 2.08619 1.98950 1.90932 1.89259 1.90958 1.89925 1.85905 1.98982 1.90840 1.89264 1.91031 1.89970 1.85833 2.11526 2.12579 2.04212 1.93892 1.91993 1.81383 1.93842 1.95596 1.89254 1.93872 1.92056 1.81427 1.93801 1.95681 1.89127 2.12474 2.11040 2.04765 2.10722 2.10996 2.06568 2.00971 2.16562 2.10668 2.12924 2.11113 2.04268 2.18792 2.03916 2.05605 1.83015 1.84325 1.84269 1.97474 1.98778 1.96776 1.82828 1.84411 1.84290 1.97530 1.98775 1.96790 1.21326 -1.05835 -3.05554 1.19824 -2.99476 -0.90655 -3.12942 -1.03923 1.04898 -0.77686 1.31333 -2.88164 1.20781 -1.06454 -3.05945 1.20268 -2.99016 -0.90128 -3.12429 -1.03395 1.05494 -0.76918 1.32116 -2.87314 1.62638 -0.52721 -2.55024 1.62876 -0.52460 -2.54667 -1.51471 2.62447 0.60357 1.62989 -0.51411 -2.53502 -1.50797 2.63073 0.61114 1.63061 -0.51387 -2.53346 2.95219 -0.18394 -0.18626 2.96079 -2.93798 0.21508 0.21972 -2.91041 1.28115 -2.85908 -0.73933 -2.85818 -0.71522 1.40453 -0.83343 1.30953 -2.85391 1.27865 -2.86121 -0.74279 -2.86109 -0.71777 1.40065 -0.83654 1.30678 -2.85799 3.12331 -0.04958 -0.02349 3.08680 -3.13672 -0.02303 0.01011 3.12380 3.10740 0.01571 -0.00397 -3.09565 0.01121 3.13539 -3.10318 0.02100 0.07199 -3.08116 -3.12415 0.00588 3.11170 -0.01933 -0.01313 3.13903 -0.00008 0.00037 -0.00035 -0.00036 0.00015 0.00035 -0.00033 -0.00036 0.00013 -0.00017 -0.00016 0.00006 0.00019 0.00008 0.00005 -0.00039 -0.00013 0.00002 0.00014 0.00001 -0.00003 0.00013 0.00002 -0.00008 -0.00018 0.00000 0.00004 -0.00001 0.00006 0.00002 0.00003 0.00015 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00006 -0.00004 0.00011 0.00001 -0.00001 0.00000 -0.00003 -0.00007 0.00011 0.00003 -0.00001 -0.00002 -0.00012 -0.00010 -0.00032 0.00009 0.00022 -0.00005 -0.00001 0.00006 0.00006 0.00006 -0.00008 -0.00008 0.00000 0.00004 0.00012 0.00006 -0.00011 -0.00012 0.00001 0.00003 0.00000 -0.00013 0.00013 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00007 0.00009 -0.00002 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00001 -0.00006 -0.00003 0.00009 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 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0.00032 0.00003 -0.00021 -0.00050 -0.00036 0.00039 -0.00022 0.00053 0.00036 0.00028 0.00064 0.00057 0.00054 0.00057 -0.00027 -0.00024 -0.00011 -0.00013 -0.00004 -0.00005 -0.00027 0.00225 -0.00070 -0.00095 0.00155 0.00225 -0.00067 -0.00095 0.00153 -0.00079 -0.00070 0.00008 0.00022 0.00026 0.00018 -0.00062 -0.00013 0.00022 0.00040 -0.00012 0.00006 0.00037 -0.00007 -0.00013 -0.00039 0.00003 0.00017 0.00000 0.00022 0.00008 0.00003 0.00037 0.00005 0.00002 -0.00011 -0.00007 -0.00006 -0.00003 -0.00004 -0.00005 -0.00008 -0.00002 -0.00041 -0.00003 0.00024 -0.00001 -0.00018 0.00041 -0.00013 -0.00020 0.00020 0.00007 -0.00005 0.00012 -0.00081 -0.00065 -0.00085 0.00012 0.00074 -0.00026 -0.00003 0.00031 0.00010 0.00028 -0.00022 -0.00095 0.00053 0.00029 0.00013 0.00048 -0.00019 -0.00105 0.00062 0.00002 0.00016 -0.00044 0.00028 0.00103 0.00015 0.00010 -0.00011 -0.00061 -0.00057 0.00095 -0.00004 0.00009 -0.00005 -0.00049 -0.00048 -0.00022 0.00066 -0.00044 0.00000 0.00048 -0.00048 0.00004 -0.00003 0.00002 -0.00024 -0.00032 0.00056 0.00006 -0.00021 0.00015 -0.00018 -0.00038 -0.00028 0.00023 0.00005 0.00041 -0.00041 -0.00022 -0.00024 0.00019 0.00003 0.00049 0.00289 0.00324 0.00269 0.00357 0.00357 0.00373 0.00318 0.00319 0.00335 0.00339 0.00339 0.00355 0.00306 0.00322 0.00305 0.00200 0.00193 0.00227 0.00193 0.00186 0.00221 0.00210 0.00203 0.00237 -0.00273 -0.00340 -0.00286 -0.00329 -0.00385 -0.00333 -0.00114 -0.00018 -0.00055 -0.00133 -0.00037 -0.00074 -0.00177 -0.00086 -0.00104 -0.00158 -0.00067 -0.00085 0.00096 0.00063 0.00076 0.00044 -0.00270 -0.00305 -0.00328 -0.00363 -0.00039 0.00045 -0.00079 -0.00068 0.00017 -0.00108 -0.00057 0.00028 -0.00096 0.00058 0.00116 0.00017 0.00050 0.00108 0.00009 0.00028 0.00087 -0.00012 -0.00009 0.00011 0.00022 0.00042 -0.00012 0.00002 -0.00043 -0.00029 0.00119 0.00035 0.00097 0.00013 0.00010 0.00031 -0.00006 0.00015 -0.00195 -0.00160 -0.00104 -0.00068 0.00079 0.00047 0.00060 0.00027 3.42671 3.55217 3.05191 3.07361 3.57734 3.54952 3.05173 3.07279 3.57716 2.80683 2.80784 2.45750 2.43870 2.79250 2.79239 2.63275 2.77759 2.91415 2.08685 2.08465 2.91452 2.08723 2.08451 2.70693 2.71429 2.09570 2.08747 2.09565 2.08747 2.65036 2.06252 2.63578 2.06404 2.68621 2.68517 2.06618 2.08083 2.07686 2.07437 2.08099 2.07678 2.07436 1.89392 1.91665 1.64402 2.05712 1.96328 1.94307 1.89498 1.91430 1.64271 2.05857 1.96513 1.94166 1.97267 1.97226 2.04353 2.11828 2.12138 2.15231 2.04426 2.08650 1.98960 1.90960 1.89237 1.90862 1.89978 1.85934 1.98995 1.90888 1.89245 1.90926 1.90032 1.85835 2.11542 2.12535 2.04241 1.93995 1.92008 1.81392 1.93831 1.95535 1.89197 1.93967 1.92051 1.81436 1.93796 1.95632 1.89080 2.12452 2.11106 2.04721 2.10723 2.11043 2.06520 2.00976 2.16559 2.10671 2.12901 2.11081 2.04324 2.18799 2.03895 2.05620 1.82997 1.84287 1.84241 1.97497 1.98783 1.96818 1.82787 1.84389 1.84267 1.97549 1.98778 1.96840 1.21615 -1.05511 -3.05285 1.20181 -2.99118 -0.90281 -3.12624 -1.03605 1.05232 -0.77347 1.31672 -2.87809 1.21087 -1.06132 -3.05640 1.20468 -2.98824 -0.89900 -3.12235 -1.03209 1.05715 -0.76708 1.32319 -2.87076 1.62365 -0.53061 -2.55309 1.62547 -0.52845 -2.55000 -1.51585 2.62429 0.60302 1.62856 -0.51448 -2.53576 -1.50975 2.62987 0.61011 1.62902 -0.51454 -2.53430 2.95315 -0.18331 -0.18550 2.96123 -2.94068 0.21203 0.21644 -2.91404 1.28076 -2.85863 -0.74012 -2.85885 -0.71505 1.40345 -0.83399 1.30980 -2.85488 1.27923 -2.86005 -0.74262 -2.86059 -0.71668 1.40074 -0.83626 1.30765 -2.85811 3.12322 -0.04947 -0.02327 3.08722 -3.13684 -0.02301 0.00968 3.12352 3.10858 0.01606 -0.00300 -3.09551 0.01130 3.13570 -3.10324 0.02115 0.07004 -3.08276 -3.12519 0.00519 3.11249 -0.01886 -0.01253 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000089 0.008067 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.641584e-06 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 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 5 10 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 21 4 6 7 24 5 8 9 25 17 18 13 13 14 15 16 23 17 26 27 18 28 29 19 20 30 31 32 33 21 34 22 35 23 23 36 37 38 39 40 41 42 1.8135 1.8785 1.6154 1.627 1.8922 1.8771 1.6153 1.6266 1.8921 1.4857 1.4862 1.3004 1.2904 1.4776 1.4776 1.3935 1.4699 1.542 1.1041 1.1032 1.5423 1.1043 1.1031 1.4325 1.4365 1.109 1.1045 1.109 1.1045 1.4025 1.0914 1.3946 1.0922 1.4215 1.421 1.0934 1.1012 1.099 1.0977 1.1012 1.099 1.0977 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 4 4 6 6 7 5 5 5 8 8 9 2 3 14 14 15 10 10 11 12 12 12 17 17 26 12 12 12 18 18 28 12 12 19 4 4 4 14 14 30 5 5 5 15 15 32 16 16 21 16 16 22 1 1 19 20 20 23 13 13 21 2 2 2 37 37 38 3 3 3 40 40 41 2 2 2 2 2 2 3 3 3 3 3 3 4 5 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 24 7 24 24 8 9 25 9 25 25 17 18 15 16 16 11 23 23 17 26 27 26 27 27 18 28 29 28 29 29 19 20 20 14 30 31 30 31 31 15 32 33 32 33 33 21 34 34 22 35 35 19 23 23 23 36 36 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 108.5372 109.8174 94.1811 117.8651 112.4982 111.3058 108.5823 109.6927 94.1089 117.9433 112.5965 111.2421 113.0717 113.0392 117.1343 121.3619 121.5036 123.3334 117.1296 119.5301 113.9901 109.3958 108.4372 109.4107 108.8188 106.5158 114.0084 109.3432 108.4403 109.4525 108.845 106.4746 121.1952 121.799 117.0051 111.0921 110.0038 103.9246 111.0634 112.0681 108.4347 111.0803 110.0398 103.9502 111.0397 112.1171 108.362 121.7384 120.917 117.3215 120.7351 120.8916 118.3547 115.148 124.081 120.7039 121.9967 120.9591 117.0372 125.3587 116.835 117.8032 104.8598 105.6102 105.5782 113.1443 113.8914 112.7446 104.7526 105.6596 105.5905 113.1765 113.8899 112.7525 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 D91 6 7 24 4 4 4 6 6 6 7 7 7 8 9 25 5 5 5 8 8 8 9 9 9 2 2 2 3 3 3 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 10 10 11 11 12 12 12 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 12 12 20 20 12 12 19 19 16 16 34 34 16 16 35 35 1 1 19 19 20 20 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 24 24 24 24 24 24 24 24 24 5 5 5 25 25 25 25 25 25 25 25 25 17 17 17 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 17 17 17 37 38 39 37 38 39 37 38 39 18 18 18 40 41 42 40 41 42 40 41 42 14 30 31 15 32 33 17 26 27 17 26 27 18 28 29 18 28 29 19 20 19 20 21 22 21 22 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 21 34 21 34 22 35 22 35 1 23 1 23 23 36 23 36 13 22 13 22 13 21 13 69.5146 -60.6388 -175.0696 68.654 -171.587 -51.9413 -179.3028 -59.5437 60.1019 -44.5107 75.2484 -165.106 69.2026 -60.9935 -175.2938 68.9084 -171.3238 -51.6394 -179.0086 -59.2407 60.4436 -44.0708 75.6971 -164.6186 93.1847 -30.2068 -146.1177 93.3212 -30.0571 -145.9137 -86.7867 150.3711 34.5817 93.3856 -29.4566 -145.246 -86.4004 150.7297 35.016 93.427 -29.4428 -145.1565 169.1482 -10.539 -10.672 169.6408 -168.3338 12.3229 12.589 -166.7543 73.4046 -163.8131 -42.3606 -163.7614 -40.9791 80.4734 -47.752 75.0303 -163.5172 73.2615 -163.9351 -42.5587 -163.9283 -41.1249 80.2515 -47.9304 74.8729 -163.7506 178.9527 -2.841 -1.3457 176.8606 -179.7209 -1.3195 0.5794 178.9808 178.0407 0.9004 -0.2273 -177.3676 0.6422 179.6445 -177.7989 1.2034 4.1249 -176.5375 -179.0008 0.3368 178.2872 -1.1074 -0.7523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 399.71999999999986 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,1,12,13,10,11,6,7,8,9,4,5,2,3/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42ClSSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s1s19;s20;s13s21s22;s2;s3;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.268439 0.000000 8.400563 3.867275 0.000000 7.779568 1.695696 4.193822 0.000000 7.098003 4.200912 1.695256 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5.208112 2.920484 2.909437 5.845863 3.111089 11.425884 11.592841 5.433107 10.862408 4.884628 4.954792 6.710850 4.162135 5.638362 7.604424 7.428030 8.910097 8.754426 9.452639 0.000000 9.726729 4.495619 1.892139 5.210133 2.759133 5.845394 3.111634 2.921978 2.907920 11.480882 11.635601 5.432536 10.897864 4.950131 4.885769 6.709414 5.636229 4.160280 7.413874 7.609991 8.757171 8.908389 9.459991 4.822469 0.000000 6.619997 4.372416 5.375252 3.427662 3.894535 5.066875 4.089353 6.687954 5.514890 6.517632 7.332952 2.117989 6.276221 1.104102 3.396396 2.635294 2.174484 4.021191 4.003769 2.591178 4.962772 3.901264 4.948379 5.838611 5.495052 0.000000 7.159770 3.234342 3.696905 2.642477 2.512667 4.374507 2.680073 5.125286 3.813484 7.972424 8.437097 2.105100 7.529356 1.103215 2.609648 3.327018 2.166173 3.016412 4.482281 3.922989 5.732848 5.294081 6.099439 4.482772 3.863359 1.768804 0.000000 4.678540 5.383278 4.374621 3.904029 3.429063 6.697041 5.524339 5.064839 4.092993 7.259854 6.724325 2.117468 6.310323 3.397333 1.104318 2.637035 4.026655 2.175430 2.580826 4.012933 3.884745 4.939786 4.924200 5.504032 5.841021 4.218810 3.665206 0.000000 6.332006 3.704942 3.236773 2.521457 2.644438 5.133822 3.825342 4.372739 2.680293 8.307635 8.144195 2.105045 7.537605 2.611945 1.103109 3.327767 3.022119 2.166680 3.911360 4.494569 5.287434 5.720449 6.086468 3.869228 4.487706 3.666801 2.521504 1.768417 0.000000 8.307571 2.779662 5.907826 2.136465 5.078797 2.905673 3.260643 7.457607 5.458774 7.997366 8.881866 3.469140 7.831382 2.199257 4.364918 4.253061 1.108979 5.361397 5.640951 4.136556 6.632608 5.408393 6.559604 4.443892 5.875173 2.419238 2.622347 5.108952 4.012975 0.000000 6.988971 3.660798 6.161534 2.053592 5.204833 4.051895 4.413711 7.564354 5.554932 6.924641 7.548948 2.714780 6.609024 2.208521 3.631509 3.203570 1.104549 4.975286 4.453374 3.170385 5.362308 4.354832 5.345068 4.780961 6.650748 2.679538 3.088281 4.037713 3.430471 1.795707 0.000000 5.835681 5.909999 2.778222 5.084255 2.137336 7.460522 5.462738 2.900520 3.261277 8.869565 8.279754 3.469542 7.916363 4.361999 2.199198 4.256693 5.362432 1.108972 4.127769 5.648772 5.398928 6.616906 6.551134 5.878411 4.441884 5.103887 4.006696 2.420643 2.621478 6.275313 5.794198 0.000000 5.036257 6.163005 3.658678 5.209193 2.054334 7.567194 5.557775 4.047113 4.412126 7.544461 7.198975 2.717397 6.701069 3.629787 2.209363 3.208063 4.975859 1.104526 3.160652 4.459113 4.355926 5.352180 5.349935 6.652923 4.777902 4.033416 3.427352 2.679597 3.089450 5.793372 5.388475 1.794861 0.000000 2.757194 7.057325 5.748214 5.511096 4.350774 8.262348 7.013771 6.190108 5.887895 5.771563 4.989299 2.727580 4.701405 4.186623 2.595061 2.202254 5.142512 2.982280 1.091423 3.450693 2.136173 3.890890 3.422658 7.456143 7.076138 4.563596 4.644061 2.057568 3.625519 6.132803 4.991738 3.316440 2.639083 0.000000 5.724860 5.772786 7.064953 4.380032 5.511709 6.218080 5.903130 8.266000 7.028255 4.706858 5.749547 2.742869 4.603286 2.611020 4.204189 2.206292 3.009254 5.148575 3.451133 1.092217 3.915489 2.141185 3.435125 7.105268 7.458146 2.061793 3.637860 4.583774 4.668300 3.337054 2.672928 6.141705 4.991210 4.381239 0.000000 5.011185 8.200489 9.125797 6.675058 7.439144 8.586027 8.364860 10.119274 9.170423 2.310577 3.875307 4.638502 2.603604 4.978301 5.943272 3.458634 5.395980 6.782783 3.893866 2.170096 3.411804 1.093410 2.151120 9.418787 9.673673 4.405651 5.973856 5.974385 6.634318 5.732917 4.810330 7.657092 6.348722 4.983455 2.475995 0.000000 9.498845 2.421113 3.550380 2.921422 4.420194 3.786324 2.962941 4.814938 2.059434 11.227696 11.231746 5.028031 10.569906 4.694585 4.301089 6.344270 4.291327 4.811292 7.100406 7.239511 8.451256 8.560565 9.133157 1.101158 4.174346 5.714159 4.191049 4.836806 3.217516 4.766034 4.943710 4.927692 5.871389 6.819010 7.055629 9.321761 0.000000 11.147159 2.430563 4.963297 3.736240 5.899226 3.101690 3.213178 6.248193 3.671003 12.445029 12.665730 6.427432 11.912574 5.770221 5.952547 7.731933 5.052534 6.497114 8.652070 8.415406 9.970053 9.759836 10.498714 1.099041 4.998141 6.659432 5.265029 6.544303 4.876891 5.165842 5.728857 6.702522 7.511724 8.491331 8.031438 10.393229 1.836242 0.000000 10.000642 2.429233 5.315673 2.754381 5.873705 3.105012 3.772522 6.614217 3.837254 11.265250 11.393404 5.585216 10.699007 5.151689 5.156174 6.744276 4.204293 6.071302 7.600772 7.404427 8.835057 8.663372 9.339043 1.097725 5.830619 6.122219 4.973186 5.531434 4.081330 4.549156 4.583397 6.291602 7.076779 7.496414 7.101118 9.300761 1.843004 1.829145 0.000000 9.707616 3.546759 2.419529 4.420261 2.920126 4.812256 2.057856 3.786251 2.956432 11.088285 11.406774 5.029434 10.586731 4.298989 4.697058 6.344699 4.809659 4.291310 7.227884 7.109408 8.568566 8.455168 9.144614 4.169230 1.101237 4.831572 3.214887 5.717592 4.196524 4.925319 5.869664 4.765126 4.943949 7.030424 6.825756 9.150009 3.717950 4.357595 5.175666 0.000000 10.670727 4.967830 2.431183 5.905876 3.733684 6.252646 3.675655 3.102009 3.216117 12.554783 12.661354 6.428572 11.949839 5.950328 5.773092 7.732124 6.498916 5.050956 8.402461 8.659776 9.761643 9.969016 10.505164 5.003883 1.099024 6.537325 4.872994 6.663947 5.272328 6.703455 7.513685 5.163814 5.725116 8.004457 8.497130 10.740881 4.368576 4.968285 6.060432 1.836635 0.000000 9.590818 5.310705 2.429321 5.870649 2.748897 6.609421 3.833026 3.109666 3.770437 11.297752 11.481942 5.579474 10.742204 5.145363 5.148354 6.737081 6.062820 4.198953 7.384772 7.598192 8.662890 8.828488 9.345340 5.828273 1.097710 5.515315 4.070550 6.119923 4.974102 6.281462 7.068062 4.544974 4.576244 7.063583 7.485669 9.578687 5.178729 6.053070 6.806742 1.843041 1.829203 0.000000 0.2793376 0.0787771 0.0659622 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= 283 285 285 286 286 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 95839 LenC2= 15040 LenP2D= 44599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.42D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 282 282 282 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2431.59825096378 -2431.97887399805 -0.380623034273 -2432.30825440059 -0.329380402545 -2429.36308580218 2.945168598410 -2432.36142807085 -2.998342268668 -2432.61940227304 -0.257974202185 -2432.67495668741 -0.055554414376 -2432.68109683191 -0.006140144495 -2432.68302353821 -0.001926706298 -2432.68327983786 -0.000256299651 -2432.68329638108 -0.000016543226 -2432.68329979936 -0.000003418280 -2432.68330100192 -0.000001202561 -2432.68330869826 -0.000007696336 -2432.68330730709 0.000001391166 -2432.68330890721 -0.000001600111 -2432.68330895711 -0.000000049909 -2432.68330896359 -0.000000006472 -2432.68330896387 -0.000000000289 -2432.68330896396 -0.000000000089 -2432.68330896395 0.000000000017 -2432.68330896 21 2.427995053556e+03 -1.168625172300e+04 3.852057065624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03514009e+00 -1.00202189e+00 9.45952957e-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 39 40 41 42 17 16 16 8 8 8 8 8 8 8 8 7 7 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 -0.007859043 0.030246343 -0.039025546 -0.020235213 0.008738646 -0.097109279 -0.016080296 -0.001500937 0.098342018 -0.027947988 0.004687304 -0.052990867 -0.024661841 0.006221162 0.054558440 -0.003764162 -0.163390441 0.107160597 0.048341779 0.129731241 0.091674417 0.052416648 0.153448981 -0.109637841 -0.010365140 -0.137584811 -0.092082906 -0.043510791 -0.044373307 0.074342532 -0.047613800 0.058651667 -0.064391906 0.016735973 -0.003224467 -0.000558040 0.065844505 -0.015223502 -0.000463993 0.000437748 0.009580075 0.008131038 -0.004122715 -0.009121446 -0.008077482 -0.000187056 0.000008490 0.000008131 -0.017441083 -0.002259642 0.013539133 -0.016191284 0.008897987 -0.012416345 0.011612900 -0.006017632 0.004710638 0.011342894 -0.001697375 -0.001201659 -0.000974222 -0.012376926 0.016734473 -0.017619622 0.000567492 0.005483836 0.014433131 -0.008831352 0.007599483 0.040999699 -0.002449120 -0.087696293 0.044108654 -0.014115385 0.084935262 0.003293881 -0.000057098 -0.007159159 -0.012740627 -0.007140230 -0.002760534 0.003517581 -0.001287531 0.006707636 -0.009033617 0.011445134 0.003563297 -0.000091133 -0.000347320 0.001421102 0.000684619 0.002483252 0.006409018 -0.000090802 0.000356310 -0.001416382 -0.000695468 -0.002528126 -0.006364830 -0.002844048 0.002637876 -0.000807319 -0.001789615 -0.002068301 0.001446937 0.001384607 0.002198381 -0.003658727 -0.007364270 -0.005198313 0.014260315 -0.001809778 -0.001293397 0.012928035 -0.006533169 -0.001873587 0.010021788 -0.005704929 0.007727944 -0.013759805 -0.001960344 0.002021447 -0.012794019 -0.005922563 0.004310517 -0.009605198 0.163390441 0.040697012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2432.87581151439 -2432.87620666623 -0.000395151843 -2432.87619786195 0.000008804284 -2432.87620418491 -0.000006322961 -2432.87620954826 -0.000005363350 -2432.87621351490 -0.000003966645 -2432.87647140103 -0.000257886128 -2432.87647591249 -0.000004511465 -2432.87647416654 0.000001745959 -2432.87647596925 -0.000001802711 -2432.87647602648 -0.000000057230 -2432.87647602772 -0.000000001242 -2432.87647602909 -0.000000001367 -2432.87647602930 -0.000000000211 -2432.87647602926 0.000000000033 -2432.87647602932 -0.000000000053 -2432.87647603 16 2.424283993766e+03 -1.137325087218e+04 3.698322642106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V V V V V V -100.717242 -88.339892 -88.339700 -18.831690 -18.831417 -18.810055 -18.809831 -18.809412 -18.809002 -18.785150 -18.782235 -14.199189 -14.063465 -9.999199 -9.991900 -9.987712 -9.987263 -9.977960 -9.977710 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74385 1.22399 0.97507 1.00944 1.09782 0.91860 1.80282 1.79063 1.79361 0.22686 0.22845 0.22822 0.92913 0.76706 0.80498 0.91276 0.73291 0.79126 0.74110 1.22730 0.97806 1.00544 1.17603 0.50903 1.79611 1.79606 1.79725 0.21043 0.20828 0.20902 0.67100 0.69667 0.70315 0.52134 0.27401 0.41445 0.74109 1.22730 0.97805 1.00544 1.17607 0.50838 1.79632 1.79611 1.79700 0.21046 0.20820 0.20906 0.67329 0.69833 0.69964 0.53159 0.26821 0.40902 1.13269 0.85906 0.96604 0.95120 0.92726 1.31492 1.06493 0.28839 0.50914 0.38691 1.13269 0.85907 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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 Cl S S O O O O O O O O N N 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 0.022536 1.065277 1.066448 -0.400542 -0.401638 -0.495198 -0.570199 -0.494658 -0.570804 -0.230653 -0.199936 -0.149958 0.010069 -0.433434 -0.440527 0.489620 -0.294961 -0.294621 -0.325920 -0.353340 -0.327508 -0.391703 0.503647 -0.751944 -0.752452 0.232287 0.299603 0.235820 0.300173 0.241685 0.262988 0.243222 0.263678 0.260343 0.238063 0.288646 0.355308 0.280413 0.292389 0.355057 0.280310 0.292414 0.00000 3.70782481e+00 -9.70072014e-01 1.51929136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4243 -2.4657 0.3862 9.7492 -214.2917 -182.2688 -171.2301 9.1489 2.0300 12.5609 -25.0281 6.9947 18.0334 9.1489 2.0300 12.5609 415.8807 3.3949 23.4269 -77.6257 -139.0849 20.4298 -53.0791 -12.9257 -21.1202 74.3450 -15960.6444 -4611.0681 -1201.2426 1671.0391 364.1223 1387.6516 689.4828 36.9143 477.1491 -3235.2079 -2707.8834 -896.8006 542.7266 -135.2224 473.7011 0 -2432.876476 4.891E-9 1.593E-4 -18.6078039,5.2004048,13.4073991,6.8019822,1.509279,9.3387318 C01 [X(C12H17Cl1N2O8S2)] 3.7078248 -0.970072 0.1519291 @ 0.000007750 -0.000063321 0.000046823 0.000420469 -0.000072957 0.000604278 0.000353766 -0.000076376 -0.000620604 -0.000525548 0.000029495 -0.000059080 -0.000459623 0.000145614 0.000080265 0.000000493 0.000318201 -0.000150879 -0.000150738 -0.000260570 -0.000210803 -0.000100808 -0.000284047 0.000144225 -0.000025079 0.000276377 0.000231199 -0.000035281 0.000000488 0.000057590 -0.000127243 0.000093647 -0.000107236 -0.000553513 0.000131782 -0.000020087 0.000290739 -0.000091738 0.000041549 0.000139992 0.000015891 -0.000047678 0.000154651 -0.000051071 0.000109986 0.000050680 -0.000044878 0.000062799 0.000269561 -0.000000736 -0.000097095 0.000187292 -0.000136308 0.000034210 0.000184838 -0.000060152 0.000035604 0.000389931 0.000021220 -0.000129065 -0.000027959 0.000051323 -0.000040600 -0.000282928 0.000032978 0.000015998 -0.000051221 0.000013237 0.000015271 0.000055792 -0.000040990 -0.000150999 0.000115275 0.000031064 0.000123060 -0.000088137 -0.000083664 0.000119118 0.000000813 0.000031618 -0.000032633 -0.000029407 0.000108045 -0.000128067 -0.000014520 -0.000045322 0.000022620 -0.000028091 -0.000011979 -0.000001022 -0.000051134 -0.000021034 0.000018789 -0.000014012 0.000014694 0.000017709 -0.000046842 0.000046452 0.000002968 -0.000024999 0.000055428 -0.000015759 -0.000033395 -0.000034198 0.000029264 0.000054233 -0.000017415 0.000016684 0.000038578 0.000000691 0.000003333 -0.000012354 -0.000000891 0.000010358 -0.000008943 0.000036390 -0.000006597 0.000001719 -0.000008772 -0.000013107 -0.000019548 -0.000026580 -0.000013105 -0.000005251 -0.000021636 0.000000718 399.71999999999986 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,1,12,13,10,11,6,7,8,9,4,5,2,3/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42ClSSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s1s19;s20;s13s21s22;s2;s3;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000266515 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H17ClN2O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.71999999999986 0 1 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,1,12,13,10,11,6,7,8,9,4,5,2,3/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42ClSSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s1s19;s20;s13s21s22;s2;s3;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14410.inp" -scrdir="/scratch/" chk=000266515-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266515 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 35 32 32 16 16 16 16 16 16 16 16 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 0 0 0 0 2 2 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 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 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| 0.000610 0.000155 0.070303 0.026219 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.043633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2817.7677349457 308 704 308 108 108 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 42 42 42 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 0 0 0 0 399.71999999999986 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,1,12,13,10,11,6,7,8,9,4,5,2,3/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42ClSSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s1s19;s20;s13s21s22;s2;s3;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.639746 0.000000 8.424068 4.593816 0.000000 7.967834 1.878537 4.732587 0.000000 6.969622 4.729547 1.877134 4.356873 0.000000 10.697592 1.615371 6.170354 2.840388 6.219298 0.000000 9.663818 1.626989 3.705813 2.871994 3.832674 2.777285 0.000000 8.670015 6.170183 1.615262 6.221515 2.839917 7.753825 5.296887 0.000000 8.616806 3.703253 1.626554 3.833350 2.868285 5.294226 3.372632 2.777958 0.000000 4.581905 10.351991 10.759129 8.731760 9.023666 10.826816 10.490653 11.527335 10.890300 0.000000 2.912964 10.840537 10.589301 9.095874 8.964227 11.559647 11.007784 11.105889 10.696653 2.280433 0.000000 5.173670 4.587050 4.586046 3.137434 3.136626 5.684791 4.551763 5.681865 4.548188 6.384281 6.526224 0.000000 3.303663 9.953907 10.004314 8.262256 8.317628 10.590169 10.096517 10.668043 10.121071 1.300413 1.290387 5.741685 0.000000 6.533632 3.611603 4.597321 2.496800 3.291595 4.541174 3.481804 5.959292 4.537700 7.027569 7.565552 1.477592 6.618835 0.000000 5.334073 4.602215 3.612007 3.298033 2.497250 5.965366 4.545030 4.538206 3.481452 7.468783 7.223825 1.477572 6.647246 2.521500 0.000000 4.091704 5.834617 5.834612 4.251341 4.251361 6.770045 5.867780 6.768663 5.866272 5.025839 5.154584 1.393519 4.348484 2.503679 2.505397 0.000000 7.399098 2.814921 5.330164 1.485728 4.441790 3.405201 3.351693 6.811636 4.819359 7.559803 8.192939 2.532533 7.232012 1.541987 3.350478 3.406789 0.000000 5.633021 5.331540 2.813557 4.445929 1.486211 6.814020 4.822783 3.401380 3.350505 8.151362 7.813218 2.533016 7.301151 3.347243 1.542267 3.409394 4.493639 0.000000 2.723463 6.978285 6.281264 5.354377 4.738287 8.025921 6.994214 6.917344 6.384273 4.812353 4.332266 2.462096 3.835512 3.816603 2.916979 1.432515 4.725154 3.553601 0.000000 4.632682 6.293922 6.985460 4.750909 5.359588 6.931894 6.395951 8.030188 7.001895 4.110986 4.830890 2.472910 3.767290 2.928666 3.826932 1.436547 3.564701 4.732274 2.446345 0.000000 1.813478 8.234566 7.654295 6.553091 6.067673 9.168382 8.295125 8.215417 7.781410 3.692874 2.939397 3.748414 2.568941 4.975475 4.315028 2.476430 5.796043 4.888366 1.402467 2.824058 0.000000 4.149445 7.657743 8.226154 6.065227 6.546554 8.225811 7.788089 9.154644 8.283043 2.719090 3.631517 3.740862 2.462848 4.320564 4.960901 2.460962 4.891684 5.783704 2.800848 1.394599 2.433947 0.000000 2.863265 8.559961 8.558510 6.883631 6.888914 9.282695 8.671882 9.276650 8.661918 2.365370 2.386513 4.275351 1.469902 5.206517 5.195511 2.881900 5.891079 5.888554 2.454246 2.462566 1.421469 1.420992 0.000000 10.084191 1.892226 4.496323 2.761839 5.208112 2.920484 2.909437 5.845863 3.111089 11.425884 11.592840 5.433107 10.862409 4.884628 4.954792 6.710851 4.162134 5.638362 7.604424 7.428030 8.910097 8.754425 9.452639 0.000000 9.726729 4.495619 1.892139 5.210134 2.759133 5.845394 3.111633 2.921978 2.907920 11.480882 11.635601 5.432537 10.897865 4.950131 4.885768 6.709414 5.636229 4.160279 7.413873 7.609991 8.757171 8.908388 9.459991 4.822470 0.000000 6.619998 4.372417 5.375252 3.427663 3.894534 5.066875 4.089353 6.687954 5.514889 6.517632 7.332952 2.117990 6.276221 1.104102 3.396396 2.635294 2.174484 4.021191 4.003769 2.591178 4.962772 3.901265 4.948379 5.838611 5.495052 0.000000 7.159771 3.234343 3.696904 2.642478 2.512666 4.374507 2.680072 5.125285 3.813484 7.972424 8.437097 2.105101 7.529357 1.103215 2.609648 3.327019 2.166173 3.016412 4.482281 3.922989 5.732848 5.294081 6.099439 4.482772 3.863358 1.768803 0.000000 4.678540 5.383279 4.374621 3.904030 3.429062 6.697042 5.524339 5.064839 4.092993 7.259853 6.724324 2.117467 6.310323 3.397333 1.104318 2.637035 4.026655 2.175430 2.580825 4.012932 3.884744 4.939786 4.924199 5.504033 5.841021 4.218811 3.665206 0.000000 6.332007 3.704942 3.236773 2.521456 2.644438 5.133821 3.825341 4.372739 2.680292 8.307635 8.144195 2.105045 7.537606 2.611946 1.103109 3.327768 3.022119 2.166680 3.911360 4.494569 5.287434 5.720449 6.086469 3.869228 4.487706 3.666802 2.521505 1.768418 0.000000 8.307572 2.779662 5.907826 2.136465 5.078796 2.905673 3.260643 7.457607 5.458774 7.997367 8.881866 3.469140 7.831382 2.199257 4.364918 4.253061 1.108980 5.361397 5.640951 4.136556 6.632608 5.408393 6.559604 4.443892 5.875173 2.419238 2.622347 5.108952 4.012975 0.000000 6.988972 3.660797 6.161534 2.053592 5.204832 4.051895 4.413710 7.564354 5.554931 6.924641 7.548947 2.714780 6.609025 2.208520 3.631509 3.203571 1.104549 4.975286 4.453374 3.170385 5.362308 4.354832 5.345068 4.780960 6.650748 2.679538 3.088281 4.037713 3.430471 1.795706 0.000000 5.835681 5.909999 2.778222 5.084255 2.137337 7.460522 5.462738 2.900520 3.261278 8.869564 8.279754 3.469542 7.916363 4.361999 2.199199 4.256693 5.362432 1.108972 4.127769 5.648772 5.398927 6.616905 6.551133 5.878411 4.441885 5.103887 4.006697 2.420642 2.621478 6.275313 5.794198 0.000000 5.036258 6.163006 3.658678 5.209194 2.054334 7.567194 5.557775 4.047113 4.412126 7.544461 7.198975 2.717398 6.701070 3.629787 2.209363 3.208063 4.975859 1.104526 3.160652 4.459114 4.355926 5.352180 5.349935 6.652923 4.777902 4.033416 3.427353 2.679597 3.089451 5.793372 5.388476 1.794861 0.000000 2.757194 7.057325 5.748214 5.511096 4.350774 8.262349 7.013771 6.190108 5.887895 5.771563 4.989299 2.727580 4.701405 4.186623 2.595061 2.202254 5.142512 2.982280 1.091422 3.450693 2.136173 3.890890 3.422657 7.456143 7.076138 4.563596 4.644061 2.057568 3.625520 6.132803 4.991738 3.316441 2.639084 0.000000 5.724861 5.772786 7.064953 4.380033 5.511708 6.218080 5.903130 8.266000 7.028254 4.706858 5.749547 2.742869 4.603286 2.611020 4.204189 2.206292 3.009254 5.148576 3.451133 1.092217 3.915489 2.141185 3.435125 7.105268 7.458146 2.061793 3.637860 4.583774 4.668300 3.337054 2.672928 6.141705 4.991210 4.381239 0.000000 5.011185 8.200489 9.125797 6.675058 7.439144 8.586028 8.364860 10.119274 9.170422 2.310576 3.875306 4.638502 2.603604 4.978301 5.943272 3.458634 5.395980 6.782783 3.893866 2.170097 3.411804 1.093411 2.151120 9.418787 9.673673 4.405652 5.973856 5.974384 6.634318 5.732918 4.810330 7.657092 6.348722 4.983455 2.475995 0.000000 9.498846 2.421114 3.550379 2.921422 4.420194 3.786325 2.962941 4.814938 2.059434 11.227696 11.231745 5.028031 10.569906 4.694585 4.301089 6.344270 4.291327 4.811292 7.100407 7.239511 8.451256 8.560565 9.133157 1.101159 4.174346 5.714159 4.191049 4.836807 3.217516 4.766034 4.943710 4.927692 5.871389 6.819010 7.055629 9.321761 0.000000 11.147159 2.430562 4.963296 3.736240 5.899225 3.101690 3.213177 6.248193 3.671002 12.445029 12.665729 6.427431 11.912574 5.770221 5.952547 7.731933 5.052533 6.497113 8.652070 8.415405 9.970053 9.759836 10.498714 1.099041 4.998141 6.659432 5.265029 6.544303 4.876890 5.165841 5.728856 6.702522 7.511724 8.491331 8.031437 10.393229 1.836243 0.000000 10.000642 2.429233 5.315672 2.754381 5.873705 3.105012 3.772522 6.614217 3.837253 11.265250 11.393403 5.585216 10.699007 5.151689 5.156174 6.744276 4.204293 6.071302 7.600772 7.404427 8.835057 8.663372 9.339043 1.097725 5.830619 6.122219 4.973186 5.531434 4.081330 4.549156 4.583397 6.291602 7.076779 7.496415 7.101118 9.300761 1.843004 1.829145 0.000000 9.707616 3.546760 2.419529 4.420262 2.920126 4.812256 2.057856 3.786251 2.956432 11.088285 11.406773 5.029434 10.586731 4.298989 4.697058 6.344699 4.809659 4.291310 7.227883 7.109408 8.568566 8.455168 9.144613 4.169231 1.101237 4.831571 3.214887 5.717592 4.196524 4.925319 5.869664 4.765126 4.943949 7.030424 6.825756 9.150009 3.717951 4.357595 5.175666 0.000000 10.670728 4.967830 2.431183 5.905877 3.733685 6.252646 3.675655 3.102010 3.216117 12.554784 12.661353 6.428572 11.949840 5.950328 5.773092 7.732124 6.498916 5.050956 8.402462 8.659776 9.761643 9.969016 10.505164 5.003883 1.099024 6.537325 4.872994 6.663948 5.272328 6.703455 7.513685 5.163814 5.725117 8.004457 8.497131 10.740881 4.368577 4.968284 6.060432 1.836635 0.000000 9.590818 5.310704 2.429321 5.870649 2.748897 6.609421 3.833025 3.109665 3.770436 11.297752 11.481942 5.579473 10.742205 5.145363 5.148354 6.737081 6.062820 4.198952 7.384772 7.598191 8.662890 8.828487 9.345339 5.828273 1.097709 5.515315 4.070549 6.119923 4.974102 6.281462 7.068061 4.544974 4.576244 7.063583 7.485669 9.578687 5.178728 6.053069 6.806741 1.843040 1.829202 0.000000 C12H17ClN2O8S2 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 0 0 0 0 399.71999999999986 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,1,12,13,10,11,6,7,8,9,4,5,2,3/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42ClSSOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s1s19;s20;s13s21s22;s2;s3;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2793376 0.0787771 0.0659622 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= 19306 NPrTT= 95839 LenC2= 15040 LenP2D= 44599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.42D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 282 282 282 282 282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2431.67054821648 -2432.01706370591 -0.346515489435 -2430.86336327714 1.153700428770 -2430.84671120441 0.016652072728 -2432.56406351914 -1.717352314725 -2431.51857503671 1.045488482428 -2432.47063798981 -0.952062953105 -2432.56752019393 -0.096882204110 -2432.86715757473 -0.299637380803 -2432.86434100557 0.002816569155 -2432.87304444815 -0.008703442572 -2432.87623025018 -0.003185802034 -2432.87625108209 -0.000020831915 -2432.87625797255 -0.000006890452 -2432.87636967849 -0.000111705946 -2432.87636629695 0.000003381545 -2432.87636693555 -0.000000638606 -2432.87637307048 -0.000006134926 -2432.87637513784 -0.000002067361 -2432.87637530518 -0.000000167335 -2432.87637530922 -0.000000004040 -2432.87637530971 -0.000000000498 -2432.87637530997 -0.000000000253 -2432.87637530992 0.000000000047 -2432.87637530999 -0.000000000072 -2432.87637531 25 2.424284624754e+03 -1.137325191796e+04 3.698323182949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 402653184 MDV= 402457571 LenX= 402457571 LenY= 402362266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.43D+03 3.00D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 8.40D+02 7.72D+00. 126 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 3.07D+00 2.41D-01. 126 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 3.80D-03 6.48D-03. 108 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.21D-06 1.17D-04. 22 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.06D-10 2.00D-06. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 4.18D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 637 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.765 -3.720 236.399 -0.099 23.101 165.271 783.690 -0.551 561.010 7.288 77.082 398.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7190.500S Sat Mar 3 23:30:16 2018 -100.71725 -88.33987 -88.33969 -18.83168 -18.83140 -18.81005 -18.80983 -18.80937 -18.80898 -18.78515 -18.78224 -14.19919 -14.06347 -9.99920 -9.99191 -9.98771 -9.98725 -9.97796 -9.97771 -9.97561 -9.96594 -9.96559 -9.94221 -9.93960 -9.93649 -9.19611 -7.93065 -7.93048 -7.02247 -7.00832 -7.00698 -5.95035 -5.95018 -5.94933 -5.94916 -5.94766 -5.94748 -1.09370 -1.02540 -1.02446 -0.94960 -0.94736 -0.93678 -0.92293 -0.92173 -0.90691 -0.83405 -0.78219 -0.76053 -0.75586 -0.74518 -0.72998 -0.69692 -0.69320 -0.64719 -0.63399 -0.61999 -0.59535 -0.58556 -0.57682 -0.54091 -0.51911 -0.50849 -0.49048 -0.48650 -0.47970 -0.47601 -0.47450 -0.46738 -0.45615 -0.45550 -0.45194 -0.44330 -0.43994 -0.43387 -0.42914 -0.42568 -0.42106 -0.41873 -0.41197 -0.40917 -0.40299 -0.39955 -0.39481 -0.37964 -0.37405 -0.36910 -0.36347 -0.35194 -0.33591 -0.32484 -0.29885 -0.29766 -0.29498 -0.29331 -0.28876 -0.28656 -0.28637 -0.28405 -0.28119 -0.27859 -0.26795 -0.26557 -0.25123 -0.24508 -0.24138 -0.21940 -0.20571 -0.14922 -0.14801 -0.12306 -0.09117 -0.08935 -0.07099 -0.04167 -0.03622 -0.03523 -0.03431 -0.01805 -0.01127 0.03081 0.03567 0.05560 0.06146 0.06546 0.08350 0.08568 0.08666 0.08929 0.09344 0.09470 0.09829 0.10369 0.10728 0.12505 0.12873 0.13435 0.13971 0.14039 0.14323 0.14891 0.15164 0.17189 0.17609 0.17838 0.18601 0.19174 0.19894 0.20401 0.21310 0.21567 0.21767 0.22378 0.23404 0.24110 0.24705 0.24930 0.25514 0.25731 0.27385 0.27910 0.29208 0.30300 0.30818 0.31143 0.31542 0.32231 0.33104 0.33754 0.33938 0.34828 0.35660 0.36568 0.37009 0.37857 0.39200 0.40174 0.41005 0.41320 0.42211 0.42712 0.43512 0.43900 0.45386 0.45890 0.47859 0.48253 0.48786 0.50923 0.52087 0.53240 0.53548 0.54685 0.55096 0.56262 0.57238 0.58541 0.59263 0.60447 0.61222 0.61954 0.62246 0.63223 0.64104 0.65375 0.66239 0.66977 0.67493 0.68101 0.69296 0.69954 0.70988 0.72159 0.73409 0.74187 0.74863 0.75385 0.76270 0.77211 0.77468 0.78930 0.79745 0.82798 0.83445 0.84137 0.84296 0.85711 0.86569 0.88043 0.88815 0.89615 0.89718 0.91151 0.93829 0.96006 0.96594 0.97900 0.98777 0.99729 1.00972 1.02335 1.02975 1.04132 1.05324 1.06879 1.06967 1.07227 1.08042 1.11369 1.13087 1.14145 1.16091 1.17703 1.20195 1.21689 1.27063 1.28255 1.29147 1.32954 1.34365 1.36383 1.37676 1.39030 1.42860 1.44404 1.51238 1.53383 1.57262 1.64013 1.64745 1.75059 4.99734 5.00650 5.02207 5.03171 5.08962 5.09773 5.86629 5.90143 5.92492 7.16744 7.18178 8.84456 22.23724 22.44598 22.45535 22.49935 22.50050 22.52474 22.55859 22.57192 22.61703 22.62283 22.69647 22.75272 31.35289 31.52364 41.35937 41.36604 41.37091 41.37269 41.45157 41.45363 41.46551 41.56723 191.38130 191.39742 217.75039 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 39 40 41 42 Cl S S O O O O O O O O N N 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 0.022426 1.065795 1.066488 -0.400638 -0.401709 -0.495248 -0.570344 -0.494680 -0.570861 -0.230663 -0.199935 -0.149969 0.010075 -0.433505 -0.440573 0.489740 -0.295099 -0.294361 -0.326025 -0.353371 -0.327247 -0.391768 0.503580 -0.751991 -0.752380 0.232311 0.299580 0.235809 0.300172 0.241690 0.263029 0.243162 0.263624 0.260388 0.238054 0.288646 0.355303 0.280394 0.292374 0.355035 0.280291 0.292399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S S O O O O O O O O N N C C C C C C C C C C C C 0.022426 1.065795 1.066488 -0.400638 -0.401709 -0.495248 -0.570344 -0.494680 -0.570861 -0.230663 -0.199935 -0.149969 0.010075 0.098385 0.095408 0.489740 0.209620 0.212426 -0.065637 -0.115317 -0.327247 -0.103122 0.503580 0.176080 0.175345 0.00000 -3.83462599e+00 -1.60395372e-02 -8.21843685e-02 4.00765040e+02 -3.72037526e+00 2.36398935e+02 -9.92017917e-02 2.31010104e+01 1.65270645e+02 -3.4605 -0.0021 -0.0014 -0.0010 3.4217 4.7042 20.0853 21.0597 31.9872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9207 21.0421 31.9759 38.2192 45.1773 53.3111 61.4234 70.3846 75.9199 90.8008 93.4577 96.5713 120.2161 156.6161 163.9249 175.8831 190.5543 202.6982 206.1310 210.5317 213.1573 224.1106 227.0388 256.6997 258.0600 280.2541 291.2813 320.4471 334.6366 339.0185 342.7091 356.6263 368.9351 389.8232 404.4147 419.1340 449.2158 473.5592 483.1205 487.3953 512.8125 531.4123 557.7522 574.4353 584.9146 597.3853 600.2970 659.4819 663.8320 707.1819 730.7770 787.5545 812.5938 825.1892 832.9237 835.3438 838.1758 841.1244 903.4895 908.9616 918.0494 921.4187 975.3631 981.0351 989.8429 1003.5778 1008.2154 1013.1925 1030.5950 1051.4192 1058.6280 1066.0008 1080.3188 1123.8849 1166.8421 1181.1962 1204.6824 1216.1681 1216.2209 1254.5525 1272.7663 1277.4846 1327.2553 1328.2690 1334.9910 1337.3760 1350.2376 1356.8494 1361.7459 1382.5497 1394.0722 1414.5797 1416.0505 1432.5268 1436.1772 1436.7108 1437.2071 1440.2289 1482.1704 1489.1457 1507.9376 1540.2881 1618.9028 2983.4637 2983.8884 3008.0135 3010.3471 3022.8799 3024.9644 3066.3928 3066.8356 3084.5144 3087.6856 3156.6291 3157.7335 3165.1193 3183.0857 3186.2385 3188.9327 3189.2089 7.8401 7.4722 15.5143 6.7679 7.8603 10.9425 6.5127 5.5101 8.5518 8.0051 7.5968 7.6061 8.5102 5.2238 3.2654 3.0856 4.6601 1.5641 4.4999 1.8764 1.6790 3.5525 4.3227 4.4841 4.8226 5.2153 7.3192 8.2087 6.6211 8.3174 10.9509 6.0947 4.7949 4.0403 4.5564 3.7913 3.2384 4.3364 3.8000 5.7483 1.9417 4.1511 4.7285 5.1762 4.9552 9.1564 8.9531 6.3418 3.9544 4.8030 6.5869 5.1246 1.4835 4.1507 7.9961 4.7447 1.9049 6.1702 2.8573 2.7340 3.9520 3.7729 1.3249 2.3994 1.7967 4.0296 1.3780 1.5269 3.1943 2.1333 1.7180 1.6498 2.3786 2.3725 2.5214 1.8916 3.2683 1.3702 1.1996 1.2817 1.4049 1.2916 1.1262 1.1304 1.2200 1.2491 4.6593 1.2707 1.3396 3.8222 2.4794 1.0435 1.0444 1.0539 1.0571 1.2593 1.1661 2.4560 1.1294 1.3692 2.1053 7.6449 6.6577 1.0621 1.0622 1.0272 1.0267 1.0619 1.0624 1.1023 1.1026 1.1019 1.1016 1.1065 1.1067 1.0873 1.0938 1.0926 1.1077 1.1076 0.0018 0.0019 0.0093 0.0058 0.0095 0.0183 0.0145 0.0161 0.0290 0.0389 0.0391 0.0418 0.0725 0.0755 0.0517 0.0562 0.0997 0.0379 0.1127 0.0490 0.0449 0.1051 0.1313 0.1741 0.1892 0.2413 0.3659 0.4966 0.4368 0.5632 0.7578 0.4567 0.3845 0.3617 0.4391 0.3924 0.3850 0.5730 0.5226 0.8046 0.3008 0.6907 0.8667 1.0063 0.9988 1.9252 1.9009 1.6251 1.0267 1.4152 2.0725 1.8727 0.5771 1.6653 3.2684 1.9507 0.7885 2.5720 1.3742 1.3309 1.9624 1.8873 0.7426 1.3606 1.0372 2.3912 0.8253 0.9235 1.9990 1.3895 1.1344 1.1046 1.6356 1.7656 2.0227 1.5550 2.7946 1.1940 1.0454 1.1885 1.3409 1.2419 1.1689 1.1751 1.2811 1.3163 5.0049 1.3783 1.4636 4.3046 2.8390 1.2302 1.2338 1.2743 1.2846 1.5315 1.4191 3.0015 1.4618 1.7889 2.8205 10.6863 10.2805 5.5698 5.5724 5.4759 5.4816 5.7170 5.7277 6.1065 6.1103 6.1771 6.1881 6.4960 6.5019 6.4175 6.5294 6.5352 6.6366 6.6376 1.0491 1.1849 0.2278 2.0400 1.5896 0.5235 1.4932 1.8025 0.0583 1.7764 12.3306 17.6050 5.4025 4.7359 2.1832 17.1935 0.3295 1.5121 2.4411 6.6513 4.5325 8.4143 4.2755 10.4402 4.3972 1.3131 1.3329 8.8052 17.2967 11.3655 1.3650 3.0863 4.4729 17.3962 9.4548 2.6533 9.9910 10.9159 63.4474 187.8771 16.1057 17.6238 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