Gaussian 09 GINC-KIMIK2035 CBGUSER 000189424 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.27020959999976 0 1 AuxInfo=1/0/N:24,23,21,22,17,18,19,20,13,15,14,10,11,12,6,8,9,7,16,2,3,4,5,1/E:(3,4)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:38SFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s9;s1s10;s6;s9s12;s8;s2s3s4s8;s13;s15s17;s11;s11;s19;s20;s21s22;s1;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7623.inp" -scrdir="/scratch/" chk=000189424.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 000189424 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 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R39 R40 1 1 2 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 12 24 16 16 16 7 9 7 8 13 10 15 16 11 14 12 25 19 20 14 17 26 27 18 28 18 29 30 21 31 22 32 23 33 23 34 35 36 37 38 1.7537 1.8013 1.3456 1.3416 1.3472 1.3592 1.3667 1.4894 1.4066 1.4044 1.4082 1.4044 1.5048 1.4827 1.409 1.3949 1.0868 1.404 1.4046 1.3984 1.3954 1.0922 1.0901 1.396 1.0922 1.3987 1.0907 1.0898 1.3975 1.0919 1.3967 1.0891 1.3983 1.089 1.3992 1.0887 1.0887 1.1003 1.0978 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 7 8 5 5 6 6 6 15 5 5 11 7 7 12 9 9 19 1 1 10 6 6 17 9 9 12 8 8 18 2 2 2 3 3 4 13 13 18 15 15 17 11 11 21 11 11 22 19 19 23 20 20 23 21 21 22 1 1 1 36 36 37 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 9 8 13 13 6 10 10 15 16 16 11 14 14 12 25 25 19 20 20 10 14 14 17 26 26 12 27 27 18 28 28 3 4 8 4 8 8 18 29 29 17 30 30 21 31 31 22 32 32 23 33 33 23 34 34 22 35 35 36 37 38 37 38 38 105.9883 118.1973 122.6796 117.6462 119.6719 116.0276 123.1634 120.7863 119.5584 121.706 118.7337 116.651 122.1062 121.242 117.672 120.0761 122.2518 120.1009 119.9854 119.9136 124.0257 115.5291 120.4408 120.3636 119.3691 120.2627 118.3988 120.0942 121.5004 120.3652 120.651 118.9838 102.9601 103.1853 115.3583 103.8253 116.2855 113.5916 119.975 119.941 120.0839 120.0464 119.8543 120.0986 119.8692 119.7436 120.3856 119.862 120.203 119.9324 120.174 119.778 120.0478 120.1817 119.8469 119.9713 119.9953 120.0226 119.9819 107.2311 112.3407 112.4596 107.6816 107.9492 108.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 12 12 12 9 9 7 7 8 8 13 13 7 7 13 13 7 7 8 8 5 5 6 6 6 6 16 16 6 6 6 15 15 15 5 5 14 14 5 5 11 11 7 7 25 25 9 9 20 20 9 9 19 19 1 1 10 10 6 6 26 26 8 8 28 28 13 13 29 29 11 11 31 31 11 11 32 32 19 19 33 33 20 20 34 34 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 24 24 24 7 7 9 9 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 14 36 37 38 6 10 11 14 5 10 5 10 15 16 15 16 17 26 17 26 12 25 12 25 18 28 18 28 2 3 4 2 3 4 19 20 19 20 12 27 12 27 1 14 1 14 21 31 21 31 22 32 22 32 9 27 9 27 18 29 18 29 17 30 17 30 15 30 15 30 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 35 9.3248 -171.4392 174.3401 56.2238 -67.1475 179.3532 1.0767 179.9559 0.2768 111.8122 -69.8673 -68.7451 109.5754 177.7772 -1.7235 -1.6547 178.8446 -178.3498 2.4314 1.1103 -178.1085 -1.7008 178.1712 -179.8979 -0.026 1.029 -179.0008 -179.4554 0.5148 -156.568 -35.8444 84.5884 23.9273 144.6509 -94.9163 -43.1559 136.7973 136.5262 -43.5206 -0.9325 178.1446 179.4029 -1.52 -179.8245 0.9751 0.3064 -178.8939 -179.2995 1.1696 0.7473 -178.7836 179.4784 -1.1131 -0.5684 178.8401 -179.0017 1.9349 0.2639 -178.7995 0.0781 -179.8241 179.2898 -0.6123 0.1583 179.8481 -179.8124 -0.1226 -0.7155 179.5955 179.1865 -0.5025 -0.3795 179.8051 179.1483 -0.6671 0.0209 179.9307 -179.3891 0.5206 -0.1682 -179.9921 179.6467 -0.1772 0.3483 -179.8277 -179.5614 0.2627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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= 15576 NPrTT= 79946 LenC2= 13188 LenP2D= 41105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.62D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00590 0.00871 0.00948 0.01401 0.01541 0.01698 0.01715 0.01778 0.01895 0.01944 0.02040 0.02051 0.02064 0.02068 0.02076 0.02089 0.02090 0.02092 0.02103 0.02107 0.02112 0.02116 0.02119 0.02120 0.02124 0.02134 0.02191 0.02226 0.02314 0.02794 0.09728 0.10299 0.10578 0.11144 0.13590 0.15465 0.15831 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16006 0.16009 0.16029 0.16047 0.16178 0.21166 0.21653 0.21993 0.22002 0.22093 0.22789 0.23370 0.23627 0.23913 0.24357 0.24819 0.24983 0.25001 0.25022 0.25062 0.25232 0.26282 0.27117 0.28492 0.31231 0.33531 0.33647 0.33931 0.34126 0.34498 0.34566 0.34586 0.34608 0.34738 0.34841 0.34868 0.34939 0.34964 0.35005 0.35024 0.35240 0.36776 0.39004 0.41267 0.41531 0.41585 0.41742 0.43726 0.44297 0.44572 0.45301 0.45375 0.45737 0.45752 0.45805 0.45902 0.46178 0.47028 0.50451 0.51223 0.51811 0.53533 0.56550 0.61737 RFO step: Lambda=-7.93296661D-08. 1 2 0.00118995 0.00000087 0.00000055 0.00000003 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 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 3.44468 3.55174 2.67547 2.66946 2.72293 2.58176 2.59610 2.83732 2.70136 2.68429 2.67836 2.68093 2.84840 2.82115 2.67999 2.67003 2.06000 2.68633 2.68647 2.67403 2.66116 2.06659 2.06655 2.66045 2.06608 2.66993 2.06962 2.06847 2.66421 2.06728 2.66642 2.07021 2.67405 2.07077 2.67277 2.07061 2.07071 2.07996 2.07956 2.08007 1.78939 2.07481 2.20019 2.02931 2.05365 2.00712 2.14131 2.13204 2.10008 2.15049 2.03186 2.03208 2.12040 2.13063 2.06817 2.09518 2.11981 2.08384 2.12948 2.06984 2.16146 2.04552 2.07620 2.12677 2.04761 2.10880 2.08400 2.10461 2.09440 2.10851 2.08171 2.09266 1.84612 1.82165 1.96531 1.84357 1.99412 1.97840 2.09215 2.09175 2.09929 2.08434 2.09228 2.10643 2.10678 2.05973 2.11668 2.10604 2.10196 2.07488 2.09913 2.09001 2.09403 2.09916 2.08924 2.09475 2.08536 2.10016 2.09766 1.83386 1.92968 1.93388 1.91592 1.91244 1.93544 0.08133 -3.05780 3.05923 0.99320 -1.15992 3.10164 0.03764 3.13821 0.01003 2.43409 -0.78464 -0.71666 2.34780 3.09243 -0.09223 -0.03989 3.05863 -3.09439 0.04885 0.03885 -3.10110 -0.05552 3.07824 -3.11403 0.01973 0.01152 3.12625 -3.08983 0.02489 -2.78810 -0.68144 1.43199 0.31198 2.41864 -1.75111 -0.28638 2.84889 2.84172 -0.30620 -0.03823 3.08292 3.11753 -0.04450 -3.11378 0.02532 0.03577 -3.10833 -3.13716 0.00351 0.01054 -3.13198 3.13927 -0.02886 -0.00860 3.10645 -3.12474 0.03718 0.01919 -3.10208 -0.00875 3.13243 3.13114 -0.01087 0.01956 -3.13920 -3.09500 0.02942 -0.02103 3.13788 3.12099 -0.00330 -0.00462 3.13372 3.13793 -0.00692 0.00074 3.13503 -3.11473 0.01956 -0.00342 -3.14141 3.14143 0.00344 0.00535 -3.13984 -3.12891 0.00908 -0.00001 -0.00002 -0.00003 0.00004 0.00007 -0.00001 0.00003 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00003 -0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00004 0.00000 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0.00009 -0.00009 0.00001 -0.00002 -0.00004 0.00005 0.00001 0.00004 -0.00006 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00014 -0.00003 -0.00008 -0.00004 -0.00001 -0.00073 -0.00044 0.00137 0.00139 0.00132 0.00006 0.00003 -0.00035 -0.00013 0.00038 0.00041 -0.00006 -0.00003 -0.00025 -0.00034 0.00019 0.00010 0.00020 0.00031 -0.00020 -0.00009 0.00014 0.00005 0.00010 0.00001 -0.00013 0.00005 -0.00005 0.00014 0.00048 0.00058 0.00056 0.00040 0.00050 0.00048 0.00154 0.00195 0.00132 0.00173 0.00007 0.00030 0.00030 0.00053 0.00010 -0.00020 0.00019 -0.00011 0.00013 0.00017 -0.00027 -0.00023 -0.00023 0.00002 0.00018 0.00043 -0.00018 -0.00041 0.00010 -0.00013 0.00014 0.00005 0.00003 -0.00007 0.00007 0.00014 -0.00012 -0.00004 -0.00008 -0.00015 0.00002 -0.00005 0.00017 0.00010 0.00013 0.00006 0.00000 0.00011 -0.00024 -0.00013 0.00001 -0.00016 0.00008 -0.00009 -0.00010 0.00008 -0.00021 -0.00004 3.44470 3.55159 2.67537 2.66954 2.72313 2.58176 2.59615 2.83739 2.70136 2.68432 2.67836 2.68096 2.84825 2.82113 2.67990 2.67004 2.05995 2.68638 2.68640 2.67394 2.66117 2.06656 2.06657 2.66043 2.06606 2.66985 2.06961 2.06847 2.66417 2.06727 2.66639 2.07022 2.67403 2.07076 2.67275 2.07059 2.07069 2.07994 2.07954 2.08006 1.78933 2.07486 2.20029 2.02928 2.05358 2.00715 2.14127 2.13206 2.10012 2.15051 2.03181 2.03220 2.12037 2.13053 2.06813 2.09515 2.11988 2.08388 2.12946 2.06983 2.16142 2.04549 2.07628 2.12681 2.04761 2.10876 2.08400 2.10458 2.09443 2.10852 2.08173 2.09263 1.84621 1.82155 1.96532 1.84355 1.99408 1.97845 2.09216 2.09179 2.09923 2.08433 2.09233 2.10640 2.10679 2.05969 2.11671 2.10603 2.10201 2.07485 2.09912 2.09002 2.09403 2.09920 2.08920 2.09477 2.08535 2.10017 2.09767 1.83387 1.92982 1.93385 1.91585 1.91240 1.93543 0.08060 -3.05824 3.06060 0.99459 -1.15860 3.10171 0.03767 3.13786 0.00990 2.43447 -0.78423 -0.71672 2.34777 3.09218 -0.09257 -0.03970 3.05874 -3.09419 0.04916 0.03865 -3.10119 -0.05538 3.07829 -3.11393 0.01974 0.01139 3.12631 -3.08988 0.02503 -2.78762 -0.68086 1.43256 0.31237 2.41913 -1.75063 -0.28484 2.85084 2.84303 -0.30448 -0.03816 3.08322 3.11783 -0.04397 -3.11367 0.02512 0.03596 -3.10843 -3.13703 0.00367 0.01027 -3.13220 3.13904 -0.02884 -0.00842 3.10688 -3.12491 0.03677 0.01929 -3.10221 -0.00860 3.13247 3.13117 -0.01094 0.01963 -3.13906 -3.09512 0.02938 -0.02110 3.13773 3.12101 -0.00335 -0.00444 3.13382 3.13806 -0.00686 0.00074 3.13514 -3.11497 0.01943 -0.00342 -3.14158 3.14151 0.00335 0.00525 -3.13977 -3.12913 0.00904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.006715 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251532e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 12 24 16 16 16 7 9 7 8 13 10 15 16 11 14 12 25 19 20 14 17 26 27 18 28 18 29 30 21 31 22 32 23 33 23 34 35 36 37 38 1.8228 1.8795 1.4158 1.4126 1.4409 1.3662 1.3738 1.5014 1.4295 1.4205 1.4173 1.4187 1.5073 1.4929 1.4182 1.4129 1.0901 1.4215 1.4216 1.415 1.4082 1.0936 1.0936 1.4078 1.0933 1.4129 1.0952 1.0946 1.4098 1.094 1.411 1.0955 1.415 1.0958 1.4144 1.0957 1.0958 1.1007 1.1005 1.1007 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 7 7 7 8 5 5 6 6 6 15 5 5 11 7 7 12 9 9 19 1 1 10 6 6 17 9 9 12 8 8 18 2 2 2 3 3 4 13 13 18 15 15 17 11 11 21 11 11 22 19 19 23 20 20 23 21 21 22 1 1 1 36 36 37 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 9 8 13 13 6 10 10 15 16 16 11 14 14 12 25 25 19 20 20 10 14 14 17 26 26 12 27 27 18 28 28 3 4 8 4 8 8 18 29 29 17 30 30 21 31 31 22 32 32 23 33 33 23 34 34 22 35 35 36 37 38 37 38 38 102.5243 118.8781 126.0618 116.2706 117.6656 114.9995 122.6881 122.1569 120.3257 123.2142 116.4172 116.4295 121.4899 122.0759 118.4972 120.0451 121.4562 119.3955 122.0104 118.5932 123.8427 117.1994 118.9578 121.855 117.3197 120.8253 119.4043 120.5853 120.0 120.8089 119.2729 119.9003 105.7749 104.3726 112.6042 105.6288 114.2545 113.3539 119.8713 119.8482 120.2804 119.4238 119.879 120.6898 120.7094 118.0137 121.2768 120.6673 120.4335 118.8822 120.2715 119.749 119.9792 120.2733 119.7049 120.0205 119.4824 120.3305 120.1868 105.0725 110.5627 110.8029 109.7742 109.5748 110.8925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 12 12 12 9 9 7 7 8 8 13 13 7 7 13 13 7 7 8 8 5 5 6 6 6 6 16 16 6 6 6 15 15 15 5 5 14 14 5 5 11 11 7 7 25 25 9 9 20 20 9 9 19 19 1 1 10 10 6 6 26 26 8 8 28 28 13 13 29 29 11 11 31 31 11 11 32 32 19 19 33 33 20 20 34 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 24 24 24 7 7 9 9 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 16 16 11 11 11 11 14 14 14 14 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 14 36 37 38 6 10 11 14 5 10 5 10 15 16 15 16 17 26 17 26 12 25 12 25 18 28 18 28 2 3 4 2 3 4 19 20 19 20 12 27 12 27 1 14 1 14 21 31 21 31 22 32 22 32 9 27 9 27 18 29 18 29 17 30 17 30 15 30 15 30 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 4.6599 -175.1993 175.2807 56.9061 -66.4585 177.711 2.1568 179.8063 0.5747 139.463 -44.9566 -41.0616 134.5188 177.1834 -5.2845 -2.2855 175.2467 -177.2952 2.799 2.2259 -177.6798 -3.1809 176.3704 -178.4208 1.1304 0.6602 179.121 -177.0345 1.4264 -159.7465 -39.0439 82.0472 17.875 138.5776 -100.3313 -16.4084 163.2291 162.8183 -17.5442 -2.1905 176.6381 178.6216 -2.5498 -178.4062 1.4506 2.0492 -178.094 -179.7461 0.201 0.6039 -179.449 179.8666 -1.6537 -0.493 177.9867 -179.0341 2.1303 1.0996 -177.736 -0.5011 179.4748 179.4013 -0.6227 1.1207 -179.863 -177.3305 1.6858 -1.2048 179.787 178.8193 -0.1888 -0.2645 179.549 179.7902 -0.3963 0.0423 179.6237 -178.4606 1.1207 -0.1962 -179.9897 179.9907 0.1973 0.3065 -179.8998 -179.2736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.27020959999976 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74101 1.22740 0.97715 1.00775 1.07859 0.83398 1.79515 1.79179 1.81082 0.21091 0.21162 0.20891 0.66632 0.62030 0.85905 0.44359 0.33158 0.91541 1.13094 0.86128 1.02775 0.89332 1.34699 1.38486 1.21751 0.44753 0.46356 0.36252 1.13095 0.86127 1.02762 0.90035 1.16569 1.41280 1.37001 0.31086 0.48922 0.46221 1.13094 0.86129 1.02648 0.90038 1.38520 1.14245 1.42151 0.48001 0.30182 0.49410 1.15972 0.83026 0.88390 0.76283 0.92220 1.16368 0.85180 -0.14325 0.30350 0.28007 1.17432 0.81369 0.75695 0.42717 0.88265 0.83043 0.90195 -0.08526 0.08498 -0.08925 1.17434 0.81378 0.76176 0.44449 0.88920 0.92118 0.77819 -0.05271 0.09083 0.23310 1.17423 0.81385 0.74875 0.44526 0.92008 0.86059 0.86636 -0.03156 0.14037 0.01413 1.17438 0.81383 0.76943 0.40466 0.89649 0.91921 0.76212 -0.04840 0.05450 0.23049 1.17427 0.81390 0.74587 0.52568 0.93855 0.91467 0.80321 0.11708 -0.04014 0.24379 1.17432 0.81381 0.75715 0.42794 0.89987 0.88051 0.84059 -0.11311 -0.05207 0.01740 1.17436 0.81389 0.75129 0.61729 0.96052 0.87662 0.78145 -0.03219 -0.05655 0.26068 1.17437 0.81395 0.75593 0.54106 0.90559 0.81122 0.90756 0.15627 0.13321 0.17053 1.17429 0.81394 0.74697 0.54222 0.93400 0.92017 0.79385 0.14017 0.05086 0.22425 1.17435 0.81398 0.75271 0.55270 0.89338 0.81017 0.92311 0.14891 0.15963 0.12887 1.17463 0.81370 0.81878 0.29492 0.72069 0.76979 0.88938 0.09769 0.08738 0.11011 1.17440 0.81409 0.75823 0.51924 0.88623 0.81429 0.91584 0.02780 0.18405 0.13276 1.17438 0.81412 0.75548 0.52606 0.90691 0.82380 0.89305 0.13886 0.19287 -0.00228 1.17437 0.81396 0.75439 0.55086 0.93277 0.85852 0.83030 0.14760 0.11443 0.21422 1.17436 0.81398 0.75235 0.54141 0.90573 0.88401 0.83994 0.06218 0.22193 0.20915 1.17438 0.81410 0.75551 0.51324 0.90691 0.88184 0.83331 -0.02086 0.19148 0.18089 1.17438 0.81411 0.75467 0.51242 0.92030 0.86867 0.83384 0.12798 0.05890 0.17429 1.17439 0.81413 0.75648 0.51777 0.92386 0.87137 0.82321 0.12586 0.11234 0.11966 1.17417 0.81437 0.72367 0.81752 0.84148 0.94037 0.96311 0.12396 0.24894 0.25122 0.51595 0.22114 0.51420 0.22160 0.51381 0.21757 0.51379 0.22192 0.51720 0.24182 0.51729 0.24093 0.51402 0.22219 0.51957 0.23217 0.51915 0.24933 0.51955 0.25029 0.51932 0.24816 0.50445 0.22375 0.50613 0.21081 0.50947 0.22551 1.5233 0.6098 2.8634 3.3002 -125.6532 -131.4508 -147.9183 0.5087 5.9970 1.3505 9.3542 3.5566 -12.9109 0.5087 5.9970 1.3505 -0.3287 -70.8494 46.6236 44.1629 -93.2458 40.9647 3.4183 -55.7433 3.2509 -19.9945 -6647.3495 -3527.5922 -1250.5789 -159.9063 151.5849 89.1813 31.0788 303.9418 -3.8680 -1700.7275 -1465.7122 -844.6897 36.9152 165.5364 -67.8045 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 0 331.27020959999976 AuxInfo=1/0/N:24,23,21,22,17,18,19,20,13,15,14,10,11,12,6,8,9,7,16,2,3,4,5,1/E:(3,4)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:38SFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s9;s1s10;s6;s9s12;s8;s2s3s4s8;s13;s15s17;s11;s11;s19;s20;s21s22;s1;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.725174 0.000000 4.985632 2.255527 0.000000 4.842908 2.256879 2.273424 0.000000 4.652391 5.571007 3.881049 4.878419 0.000000 5.416497 3.755826 2.989486 3.306192 2.419640 0.000000 4.153404 4.501487 2.982546 3.565876 1.366210 1.501444 0.000000 5.936008 2.432480 2.452923 2.463766 3.683960 1.429497 2.612408 0.000000 4.102538 6.564681 4.613557 5.645560 1.373797 3.697046 2.359392 4.891468 0.000000 2.861437 4.638297 3.025176 3.092268 2.442719 2.555075 1.417328 3.225818 2.795512 0.000000 5.313824 7.791698 5.836423 7.075281 2.437572 4.849529 3.700896 6.095166 1.492890 4.287260 0.000000 1.822846 5.821225 3.940987 4.230290 2.831566 3.829969 2.432300 4.595814 2.446250 1.412921 3.831579 0.000000 6.475414 4.834270 4.339244 4.584643 2.847446 1.420463 2.481935 2.438603 4.169433 3.677749 5.031684 4.818279 0.000000 2.771844 6.687680 4.646712 5.398112 2.435974 4.273485 2.774450 5.284573 1.418190 2.436122 2.547280 1.415036 5.016878 0.000000 7.284384 2.712632 3.621999 3.362957 4.829876 2.470644 3.888513 1.418687 6.125402 4.578964 7.223239 5.969822 2.805987 6.631899 0.000000 5.490115 1.415796 1.412619 1.440914 4.297080 2.583796 3.141422 1.507309 5.258536 3.234157 6.557136 4.463380 3.851039 5.344281 2.487453 0.000000 7.725941 4.984206 5.091558 5.125525 4.226047 2.472297 3.802582 2.828684 5.562986 4.906443 6.348429 6.139348 1.408227 6.416685 2.435687 4.331974 0.000000 8.080003 4.101171 4.806722 4.623957 5.056357 2.861669 4.358349 2.457771 6.413587 5.275052 7.341407 6.630083 2.441553 7.118938 1.407847 3.800352 1.412865 0.000000 6.565029 7.923874 6.137267 7.582676 2.824176 4.986520 4.182594 6.200025 2.516508 5.108547 1.421544 4.951569 4.920746 3.806247 7.150167 6.820064 6.072445 7.107594 0.000000 5.554702 9.041315 6.998454 8.149370 3.738194 6.145997 4.891184 7.396651 2.549449 5.209136 1.421619 4.425390 6.332745 3.021955 8.565953 7.774286 7.662015 8.690764 2.444614 0.000000 7.756785 9.235765 7.463665 8.982821 4.227295 6.336178 5.588585 7.540518 3.817822 6.496509 2.460773 6.239799 6.136585 4.992382 8.415555 8.182435 7.182548 8.270558 1.409839 2.822156 0.000000 6.924109 10.211626 8.187739 9.467092 4.885929 7.284203 6.137512 8.552104 3.840403 6.576817 2.461341 5.832258 7.317419 4.424894 9.647690 8.994196 8.568238 9.664978 2.821871 1.411011 2.443930 0.000000 7.918497 10.304654 8.396871 9.844003 5.088857 7.372602 6.435821 8.621771 4.341758 7.134082 2.849128 6.616953 7.240757 5.248588 9.588244 9.180191 8.365065 9.485782 2.449765 2.450212 1.415048 1.414367 0.000000 1.879500 5.850461 4.629046 3.741957 5.439715 5.360067 4.498902 5.467173 5.323523 3.091209 6.715248 2.888111 6.541933 4.222669 6.675869 4.790130 7.578026 7.634601 7.813740 7.195620 9.117917 8.595487 9.470588 0.000000 3.053641 4.158206 2.956058 2.258315 3.416641 2.781680 2.178137 3.025324 3.884341 1.090103 5.375071 2.189108 3.981477 3.436772 4.289012 2.818312 5.008966 5.134169 6.158501 6.282338 7.555590 7.657784 8.220319 2.590464 0.000000 6.456809 5.810357 5.013922 5.383834 2.513114 2.153961 2.614528 3.419521 3.692539 3.845133 4.349620 4.742391 1.093593 4.682072 3.899317 4.728385 2.181132 3.438758 4.217966 5.583863 5.363770 6.492463 6.406525 6.800606 4.364258 0.000000 2.875562 7.642492 5.533433 6.312374 3.421791 5.365757 3.867034 6.357831 2.187561 3.430156 2.786686 2.178458 6.076462 1.093574 7.716455 6.328387 7.481488 8.209753 4.163151 2.729824 5.139101 4.067342 5.107298 4.613417 4.350390 5.670716 0.000000 7.855749 2.305586 3.878617 3.439130 5.782256 3.455620 4.779444 2.173684 7.037714 5.305029 8.169594 6.688887 3.898909 7.450899 1.093324 2.653793 3.427729 2.170711 8.102726 9.510072 9.366371 10.607796 10.550471 7.044982 4.869282 4.992018 8.517413 0.000000 8.566630 6.040394 6.155391 6.197768 4.870314 3.457783 4.653401 3.923798 6.151109 5.797812 6.756688 6.951751 2.172039 7.105114 3.431527 5.426717 1.095194 2.180848 6.355110 8.022165 7.323167 8.808205 8.505174 8.507096 5.961663 2.513736 8.133220 4.337634 0.000000 9.127587 4.704896 5.729247 5.444157 6.120997 3.956214 5.452522 3.446661 7.483519 6.346450 8.361278 7.711635 3.438090 8.210744 2.171527 4.658521 2.184708 1.094587 8.046695 9.714573 9.146540 10.643242 10.395319 8.592743 6.145335 4.352060 9.300997 2.498309 2.523770 0.000000 6.722745 7.124871 5.510953 7.002232 2.444549 4.248285 3.712137 5.392365 2.689059 4.846964 2.162949 4.988191 4.121546 4.076390 6.241434 6.102735 5.182565 6.165518 1.093958 3.426924 2.187656 3.915624 3.448921 7.745631 5.822382 3.537127 4.662783 7.180547 5.490116 7.075615 0.000000 4.897535 9.226401 7.145409 8.096071 4.109571 6.430606 5.056248 7.646262 2.786646 5.078409 2.190641 4.068389 6.743834 2.725729 8.886279 7.911241 8.118227 9.100493 3.444650 1.095511 3.917253 2.164335 3.434251 6.647529 6.096828 6.039424 2.121793 9.806208 8.537902 10.152022 4.338875 0.000000 8.706559 9.533488 7.908469 9.510773 4.862687 6.731522 6.190509 7.869191 4.688553 7.232236 3.450265 7.120829 6.399997 5.943383 8.605471 8.584998 7.285005 8.358628 2.172926 3.917953 1.095805 3.438437 2.180090 9.977553 8.256468 5.665445 6.168145 9.533575 7.329115 9.150207 2.521595 5.013047 0.000000 7.353071 11.165289 9.095840 10.312444 5.857090 8.261283 7.053509 9.531986 4.720576 7.359288 3.450503 6.477087 8.316297 5.081286 10.658594 9.925239 9.582313 10.690646 3.917548 2.173435 3.438718 1.095721 2.179851 9.115559 8.421221 7.472279 4.528367 11.617554 9.809913 11.676370 5.011245 2.483201 4.346752 0.000000 8.959460 11.313741 9.425689 10.919925 6.156129 8.399241 7.510608 9.641945 5.437505 8.229434 3.944897 7.700398 8.197142 6.321838 10.562297 10.221414 9.258989 10.401922 3.443517 3.443123 2.183828 2.181676 1.095770 10.543223 9.315296 7.341040 6.119243 11.523445 9.324610 11.273053 4.358706 4.336149 2.515960 2.513558 0.000000 2.412443 6.666352 5.535121 4.589155 6.487167 6.453413 5.589822 6.498575 6.265933 4.179011 7.600039 3.824192 7.636339 5.063431 7.670582 5.721735 8.651987 8.664850 8.756780 7.952382 10.023068 9.329999 10.285685 1.100667 3.680158 7.889018 5.278716 7.965175 9.580047 9.596386 8.748264 7.307719 10.915616 9.762301 11.339375 0.000000 2.489264 4.925037 3.751752 2.950916 5.297705 4.988798 4.267170 4.877455 5.342374 2.964290 6.764769 3.050980 6.291598 4.389397 6.083364 3.974430 7.263512 7.172836 7.735178 7.398727 9.071545 8.787890 9.546264 1.100457 2.361959 6.686190 4.897806 6.350470 8.261878 8.115029 7.551532 6.978018 9.860105 9.392987 10.625192 1.800564 0.000000 2.492711 5.849266 4.889592 3.614959 5.433522 5.084856 4.393411 5.213296 5.473863 3.050243 6.899960 3.141444 6.141573 4.508723 6.308643 4.754012 7.093121 7.162891 7.958923 7.439811 9.287755 8.848041 9.689422 1.100724 2.367730 6.411818 5.022592 6.711386 7.973402 8.079760 7.838897 6.920648 10.124483 9.396679 10.770445 1.798576 1.812880 0.000000 0.2827020 0.1455159 0.1065876 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= 266 266 266 266 266 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 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= 15576 NPrTT= 79946 LenC2= 13056 LenP2D= 40696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.08D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1482.97146186729 -1483.06773584217 -0.096273974872 -1483.31379167316 -0.246055830991 -1483.32604308070 -0.012251407541 -1483.34562735795 -0.019584277250 -1483.34726900630 -0.001641648357 -1483.34740731334 -0.000138307033 -1483.34742995512 -0.000022641780 -1483.34743281166 -0.000002856545 -1483.34749760943 -0.000064797763 -1483.34749816479 -0.000000555367 -1483.34749782831 0.000000336488 -1483.34749849471 -0.000000666405 -1483.34749850697 -0.000000012256 -1483.34749850767 -0.000000000698 -1483.34749850783 -0.000000000160 -1483.34749850782 0.000000000002 -1483.34749851 17 1.478519945746e+03 -7.712248091652e+03 2.637149821968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99302558e-01 2.39921932e-01 1.12654692e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029197117 0.026680820 0.000635492 0.043745688 -0.040988511 -0.039990100 -0.071322617 -0.005313949 -0.009298685 0.026840718 0.071633543 0.017198648 0.001732066 -0.006642254 -0.000548650 -0.009151229 0.005579473 0.000563427 -0.003026344 -0.000777432 -0.001749446 0.002604856 -0.001135737 -0.003442210 -0.001147492 -0.001143925 0.000947880 0.007695614 -0.007848021 0.000114627 0.009693161 0.007340597 0.001105596 0.002374564 -0.000209638 0.000980061 -0.005337306 -0.000776838 0.004444497 -0.008067844 -0.010475135 0.001428228 0.008389335 -0.000163135 -0.009002424 0.002148009 -0.020663454 0.029045871 0.001495208 -0.005897586 0.009758533 0.008841584 -0.005116268 0.001298608 0.007200002 -0.005283592 -0.004021568 -0.001814868 0.005897439 0.001335563 0.001452366 -0.007636485 -0.005997016 -0.008457225 0.003030328 0.005576730 -0.009926815 -0.005132549 -0.000076299 0.025232497 0.006931308 -0.002527867 0.003524052 0.001584585 -0.000210329 -0.001539872 0.001060871 -0.000056237 -0.001869330 0.001761646 -0.001080762 -0.000651878 0.000255232 -0.003116950 0.000545484 -0.001591232 0.002671147 0.002954682 -0.001729630 0.000068946 0.002239677 0.000814482 -0.000177215 0.000871225 0.003543402 0.002906430 -0.000425007 -0.003617090 -0.002857107 -0.003883176 0.001113034 0.002806709 -0.004233479 -0.002563348 -0.000203748 -0.002325908 0.000420825 0.000449091 0.000661131 -0.002092101 -0.002969404 0.002135584 -0.000849674 0.003989935 0.071633543 0.013837839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1483.37779991070 -1483.37781568433 -0.000015773633 -1483.37781554720 0.000000137135 -1483.37781578443 -0.000000237234 -1483.37781580191 -0.000000017480 -1483.37781580923 -0.000000007323 -1483.37781580930 -0.000000000071 -1483.37781580936 -0.000000000056 -1483.37781580937 -0.000000000008 -1483.37781581 9 1.477055095566e+03 -7.642236224355e+03 2.603030785250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -88.103943 -24.308065 -24.306182 -24.303151 -13.999703 -10.156927 -9.960689 -9.960361 -9.955603 -9.954733 -9.947759 -9.934466 -9.931956 -9.929937 -9.929417 -9.923864 -9.921952 -9.921410 -9.919476 -9.910462 -9.909719 -9.909375 -9.907243 -9.902424 -7.705071 -5.728480 -5.723036 -5.714320 -1.190178 -1.115935 -1.108758 -0.877629 -0.811100 -0.780241 -0.770277 -0.736362 -0.729411 -0.705699 -0.696937 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0.329946 0.334890 0.339952 0.341632 0.344499 0.351836 0.353904 0.354899 0.367124 0.372129 0.380058 0.386117 0.387406 0.392457 0.397372 0.401109 0.405486 0.408559 0.412620 0.414291 0.421975 0.426457 0.431759 0.435936 0.444011 0.449812 0.457259 0.466251 0.477179 0.485314 0.493192 0.503921 0.512754 0.520399 0.539191 0.549261 0.559241 0.571686 0.587415 0.592402 0.597895 0.605111 0.608393 0.618985 0.621521 0.630705 0.642199 0.657581 0.660789 0.670865 0.680703 0.695516 0.712274 0.734809 0.738510 0.763449 0.788948 0.813633 0.816723 0.834996 0.855245 0.872319 0.885251 0.896994 0.913885 0.926790 0.927641 0.937694 0.941108 0.948310 0.955129 0.973096 0.985517 0.997164 1.003257 1.008799 1.017986 1.045009 1.049685 1.064830 1.077847 1.085983 1.096321 1.106364 1.118630 1.126862 1.147285 1.166855 1.185206 1.197465 1.217797 1.219243 1.234369 1.262242 1.263872 1.300142 1.325941 1.368892 1.446431 1.465877 1.486821 1.495956 1.830303 1.893511 2.181545 5.112893 5.129943 5.221383 7.459589 22.229283 22.363778 22.413564 22.456210 22.523268 22.531531 22.539954 22.554132 22.557161 22.611919 22.616959 22.655522 22.681041 22.688940 22.694242 22.716825 22.762765 22.766612 22.782586 31.564204 52.913677 52.952255 53.058738 191.718562 121.096065 37.166458 37.166464 37.167085 22.044949 15.964752 15.953781 15.954970 15.954409 15.953076 15.953517 15.954211 15.956308 15.955203 15.955667 15.953812 15.952816 15.952071 15.953861 15.954444 15.955651 15.956081 15.955668 15.954209 18.392662 17.452354 17.461005 17.473094 3.298153 3.875265 3.883586 1.788978 1.550064 1.504224 1.795275 1.621073 1.783574 1.786292 1.644129 1.613327 1.701467 2.270168 1.688245 1.713564 1.619308 1.920810 1.601546 1.555574 1.732057 2.590299 2.446668 1.748338 1.262648 1.423984 1.215815 1.358931 1.479789 1.483656 1.515607 1.490437 1.414566 1.554741 2.504339 1.506566 2.003416 1.816225 1.313220 1.708314 2.067508 2.388977 2.310764 2.406215 2.024469 2.648980 1.957740 1.562772 1.482125 1.382238 1.494529 1.416563 1.788922 1.382357 1.185867 1.299762 1.264346 1.145664 1.772893 1.387612 1.808369 1.625899 1.553974 1.558793 1.477105 1.513957 1.619785 1.874666 2.353723 3.090579 3.262804 3.262713 1.858855 1.268054 1.265575 1.385302 2.170661 1.505642 1.461180 1.475386 1.231184 1.217504 1.216475 1.290833 1.362189 1.181291 1.395214 1.412691 1.401028 1.624184 1.352909 1.773923 1.343202 1.446100 1.130533 1.259118 1.444893 1.483684 1.249518 1.295346 1.411292 1.371700 1.499614 1.438649 1.383359 1.431637 1.707508 1.822879 1.451929 1.528053 1.475249 1.658006 1.738630 1.858439 1.598444 1.718493 1.686091 1.485101 1.707426 1.793456 1.642784 1.689410 1.530523 1.748906 1.688245 1.583810 2.070642 1.631171 1.968270 1.899648 1.741026 2.003376 1.803666 2.035113 1.916288 2.075799 2.023990 1.996505 2.270477 1.888654 1.901143 2.039322 1.762790 2.346955 2.078986 1.798724 1.993881 2.070374 1.984053 2.435978 1.930458 2.308254 2.320517 2.638884 2.596715 2.426097 2.845152 2.709589 2.086910 2.563739 3.197968 2.207568 2.314240 2.114000 2.136547 2.611575 2.427120 2.384368 2.640075 2.645706 2.848659 2.569516 2.903582 2.512395 2.641425 2.980321 3.097125 2.896426 2.907062 2.874078 2.890339 3.002980 2.867818 2.920409 2.898644 3.072436 2.835892 3.008994 2.883715 3.092791 2.778434 3.078202 2.964789 3.072351 2.875628 3.139194 3.013857 3.091328 2.975123 3.020336 2.766115 2.632224 3.100249 2.734897 3.076439 3.021122 2.997065 2.943441 2.820133 3.075981 2.813869 2.778360 2.881393 3.161255 3.064256 3.038242 3.783165 6.280437 6.413238 6.456084 13.840071 13.880750 13.879677 29.787048 57.409223 57.405279 57.396771 57.406701 57.406777 57.406933 57.401745 57.404485 57.405682 57.403035 57.404460 57.397697 57.398180 57.403595 57.396913 57.392401 57.381420 57.390000 57.380314 80.069713 135.439836 135.434477 135.432569 495.287520 1.477055095566D+03 PT4600.300S 2017-10-17T14:29:54.000+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 F F F N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.268676 -0.136250 -0.130981 -0.144192 -0.014707 0.302358 -0.054164 0.047931 0.023295 -0.236865 0.353601 -0.147376 -0.369677 -0.340717 -0.357828 0.222919 -0.226937 -0.223263 -0.391426 -0.405042 -0.230803 -0.239572 -0.239066 -0.898806 0.262904 0.264197 0.268626 0.264289 0.240979 0.241783 0.263781 0.248263 0.231528 0.230162 0.232515 0.271796 0.283054 0.265016 0.00000 -10.15693 -9.96069 -9.96036 -9.95560 -9.95473 -9.94776 -9.93447 -9.93196 -9.92994 -9.92942 -9.92386 -9.92195 -9.92141 -9.91948 -9.91046 -9.90972 -9.90937 -9.90724 -9.90242 -7.70507 -5.72848 -5.72304 -5.71432 -1.19018 -1.11593 -1.10876 -0.87763 -0.81110 -0.78024 -0.77028 -0.73636 -0.72941 -0.70570 -0.69694 -0.67597 -0.66793 -0.64311 -0.61763 -0.59768 -0.58041 -0.56912 -0.55379 -0.54004 -0.52185 -0.51732 -0.51559 -0.50644 -0.47353 -0.46178 -0.45393 -0.45260 -0.42904 -0.42443 -0.41243 -0.40096 -0.39915 -0.39742 -0.39412 -0.39257 -0.38962 -0.38461 -0.37496 -0.37042 -0.36590 -0.36478 -0.35859 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22733 0.97811 1.00732 1.08211 0.86015 1.79355 1.79065 1.81097 0.21151 0.21211 0.20924 0.63948 0.60030 0.85611 0.46110 0.37410 0.93742 1.13102 0.86123 1.03067 0.91018 1.23085 1.40425 1.27644 0.40125 0.48966 0.42415 1.13103 0.86122 1.03107 0.91540 1.20081 1.40689 1.30071 0.37849 0.49009 0.43440 1.13103 0.86125 1.02845 0.91933 1.38723 1.14134 1.37703 0.49925 0.35475 0.48447 1.15971 0.83029 0.87938 0.77310 0.92023 1.16043 0.85627 -0.09604 0.31686 0.29236 1.17437 0.81373 0.75502 0.47059 0.88405 0.86906 0.83700 -0.12887 0.01118 0.03552 1.17437 0.81382 0.76117 0.44081 0.88026 0.91682 0.77816 -0.06563 0.02821 0.23624 1.17427 0.81391 0.74773 0.45799 0.92357 0.85616 0.84944 -0.06003 0.06158 0.06790 1.17441 0.81383 0.76858 0.40450 0.88919 0.91344 0.76275 -0.03650 0.04731 0.21864 1.17429 0.81387 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0.76764 0.13350 -0.00234 0.23688 1.17443 0.81415 0.75685 0.53099 0.92764 0.91192 0.75854 0.09776 0.04184 0.22348 1.17426 0.81435 0.72461 0.82287 0.79691 0.94130 0.95976 0.13063 0.24744 0.24798 0.51380 0.21121 0.51067 0.21360 0.51386 0.24355 0.51217 0.22272 0.51472 0.24656 0.51463 0.24453 0.51096 0.21178 0.51822 0.25927 0.51601 0.25683 0.51613 0.25755 0.51580 0.25465 0.50523 0.23120 0.50490 0.20904 0.50716 0.22577 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 F F F N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.207375 -0.159714 -0.150094 -0.184147 -0.092583 0.278351 0.035792 0.107480 0.043842 -0.251465 0.335559 -0.156520 -0.359731 -0.294816 -0.342488 0.224931 -0.230486 -0.227703 -0.376104 -0.369816 -0.231093 -0.246345 -0.237600 -0.860114 0.274982 0.275730 0.242595 0.265115 0.238719 0.240840 0.277260 0.222513 0.227163 0.226321 0.229550 0.263569 0.286061 0.267068 0.00000 2.56713291e-01 -2.52614348e-01 9.55289494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6525 -0.6421 2.4281 2.5949 -128.3810 -128.1991 -153.1968 -2.7725 4.7426 -0.8447 8.2113 8.3932 -16.6045 -2.7725 4.7426 -0.8447 -48.6611 -127.7992 23.0280 30.6967 -99.6925 38.1708 3.8505 -58.8495 13.5831 -8.8406 -7150.4786 -3886.6818 -883.5988 -376.6656 368.7186 -49.7599 147.3389 475.5506 195.3075 -1842.5912 -1598.2091 -872.5706 83.2719 202.4985 -121.8568 0 -1483.3778158 3.44E-9 2.211E-5 6.1049203,6.240149,-12.3450693,-2.0613047,3.5259792,-0.6280472 C01 [X(C19H14F3N1S1)] 0.2567133 -0.2526143 0.9552895 @ 0.000007309 -0.000002079 -0.000015152 -0.000012689 0.000009432 0.000029988 -0.000034781 0.000002832 -0.000014265 0.000032521 0.000063296 0.000012133 0.000040730 0.000012856 0.000002430 0.000012312 -0.000020669 -0.000035800 -0.000033892 0.000003010 -0.000003493 0.000005955 0.000045308 -0.000037877 -0.000049459 0.000035876 0.000008876 0.000003035 0.000054196 -0.000008022 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-0.000004115 -0.000007512 -0.000003535 -0.000008206 331.27020959999976 AuxInfo=1/0/N:24,23,21,22,17,18,19,20,13,15,14,10,11,12,6,8,9,7,16,2,3,4,5,1/E:(3,4)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:38SFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s9;s1s10;s6;s9s12;s8;s2s3s4s8;s13;s15s17;s11;s11;s19;s20;s21s22;s1;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000189424 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H14F3NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.27020959999976 0 1 AuxInfo=1/0/N:24,23,21,22,17,18,19,20,13,15,14,10,11,12,6,8,9,7,16,2,3,4,5,1/E:(3,4)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:38SFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s9;s1s10;s6;s9s12;s8;s2s3s4s8;s13;s15s17;s11;s11;s19;s20;s21s22;s1;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8306.inp" -scrdir="/scratch/" chk=000189424-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 000189424 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 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000187 0.000049 0.047283 0.013855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.567106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.7724989910 276 644 276 89 89 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 0 331.27020959999976 AuxInfo=1/0/N:24,23,21,22,17,18,19,20,13,15,14,10,11,12,6,8,9,7,16,2,3,4,5,1/E:(3,4)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:38SFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s9;s1s10;s6;s9s12;s8;s2s3s4s8;s13;s15s17;s11;s11;s19;s20;s21s22;s1;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.725174 0.000000 4.985633 2.255526 0.000000 4.842909 2.256879 2.273424 0.000000 4.652392 5.571007 3.881049 4.878419 0.000000 5.416498 3.755825 2.989486 3.306192 2.419640 0.000000 4.153405 4.501486 2.982546 3.565877 1.366210 1.501444 0.000000 5.936009 2.432479 2.452923 2.463766 3.683961 1.429497 2.612409 0.000000 4.102538 6.564680 4.613557 5.645560 1.373797 3.697047 2.359392 4.891468 0.000000 2.861437 4.638296 3.025176 3.092268 2.442719 2.555075 1.417327 3.225819 2.795512 0.000000 5.313824 7.791698 5.836424 7.075282 2.437572 4.849530 3.700896 6.095166 1.492890 4.287260 0.000000 1.822847 5.821225 3.940987 4.230290 2.831566 3.829969 2.432299 4.595815 2.446250 1.412920 3.831580 0.000000 6.475414 4.834269 4.339244 4.584644 2.847446 1.420463 2.481935 2.438603 4.169433 3.677749 5.031684 4.818279 0.000000 2.771844 6.687680 4.646713 5.398112 2.435974 4.273485 2.774450 5.284573 1.418190 2.436122 2.547279 1.415037 5.016878 0.000000 7.284384 2.712632 3.621998 3.362958 4.829875 2.470643 3.888513 1.418687 6.125402 4.578964 7.223239 5.969822 2.805986 6.631899 0.000000 5.490116 1.415796 1.412619 1.440915 4.297079 2.583796 3.141422 1.507309 5.258536 3.234157 6.557136 4.463379 3.851039 5.344281 2.487452 0.000000 7.725941 4.984205 5.091558 5.125525 4.226047 2.472297 3.802582 2.828683 5.562986 4.906443 6.348429 6.139348 1.408227 6.416685 2.435686 4.331973 0.000000 8.080003 4.101171 4.806723 4.623958 5.056357 2.861669 4.358349 2.457772 6.413587 5.275052 7.341407 6.630083 2.441553 7.118938 1.407848 3.800353 1.412864 0.000000 6.565030 7.923874 6.137268 7.582676 2.824176 4.986520 4.182594 6.200025 2.516508 5.108547 1.421544 4.951570 4.920745 3.806247 7.150167 6.820063 6.072445 7.107594 0.000000 5.554702 9.041314 6.998454 8.149370 3.738194 6.145997 4.891184 7.396651 2.549449 5.209136 1.421619 4.425390 6.332744 3.021954 8.565952 7.774286 7.662015 8.690764 2.444614 0.000000 7.756785 9.235764 7.463665 8.982821 4.227295 6.336178 5.588585 7.540518 3.817821 6.496508 2.460773 6.239799 6.136585 4.992381 8.415555 8.182435 7.182548 8.270558 1.409838 2.822155 0.000000 6.924109 10.211626 8.187740 9.467092 4.885929 7.284204 6.137513 8.552105 3.840403 6.576818 2.461341 5.832259 7.317420 4.424894 9.647690 8.994197 8.568239 9.664978 2.821872 1.411012 2.443930 0.000000 7.918498 10.304654 8.396871 9.844004 5.088857 7.372602 6.435822 8.621772 4.341758 7.134082 2.849129 6.616954 7.240757 5.248588 9.588244 9.180191 8.365065 9.485782 2.449765 2.450212 1.415048 1.414367 0.000000 1.879500 5.850461 4.629046 3.741957 5.439715 5.360067 4.498901 5.467173 5.323523 3.091208 6.715248 2.888111 6.541932 4.222669 6.675869 4.790130 7.578026 7.634601 7.813740 7.195620 9.117916 8.595487 9.470588 0.000000 3.053641 4.158206 2.956058 2.258316 3.416641 2.781680 2.178137 3.025325 3.884341 1.090103 5.375071 2.189108 3.981477 3.436772 4.289013 2.818312 5.008965 5.134170 6.158501 6.282337 7.555590 7.657784 8.220319 2.590464 0.000000 6.456810 5.810357 5.013923 5.383835 2.513114 2.153961 2.614528 3.419521 3.692539 3.845133 4.349620 4.742391 1.093594 4.682071 3.899317 4.728385 2.181133 3.438759 4.217965 5.583862 5.363770 6.492463 6.406525 6.800605 4.364258 0.000000 2.875563 7.642492 5.533434 6.312375 3.421791 5.365758 3.867035 6.357832 2.187561 3.430156 2.786686 2.178459 6.076463 1.093574 7.716455 6.328387 7.481488 8.209754 4.163152 2.729824 5.139101 4.067342 5.107298 4.613417 4.350390 5.670716 0.000000 7.855750 2.305586 3.878617 3.439130 5.782256 3.455620 4.779444 2.173684 7.037715 5.305029 8.169594 6.688887 3.898909 7.450899 1.093325 2.653794 3.427729 2.170712 8.102726 9.510072 9.366371 10.607797 10.550472 7.044982 4.869283 4.992019 8.517414 0.000000 8.566630 6.040393 6.155391 6.197768 4.870313 3.457783 4.653401 3.923798 6.151108 5.797812 6.756687 6.951751 2.172039 7.105113 3.431527 5.426717 1.095194 2.180848 6.355109 8.022164 7.323167 8.808205 8.505174 8.507096 5.961663 2.513736 8.133220 4.337634 0.000000 9.127587 4.704895 5.729247 5.444156 6.120997 3.956213 5.452521 3.446660 7.483519 6.346449 8.361278 7.711634 3.438090 8.210743 2.171526 4.658521 2.184707 1.094587 8.046694 9.714572 9.146540 10.643242 10.395319 8.592742 6.145335 4.352060 9.300997 2.498308 2.523769 0.000000 6.722745 7.124870 5.510953 7.002233 2.444549 4.248285 3.712137 5.392365 2.689058 4.846964 2.162949 4.988191 4.121546 4.076389 6.241434 6.102734 5.182565 6.165518 1.093958 3.426924 2.187656 3.915624 3.448921 7.745630 5.822382 3.537127 4.662783 7.180547 5.490116 7.075614 0.000000 4.897535 9.226401 7.145409 8.096072 4.109572 6.430607 5.056248 7.646263 2.786646 5.078409 2.190641 4.068389 6.743834 2.725729 8.886280 7.911242 8.118228 9.100494 3.444650 1.095511 3.917253 2.164335 3.434251 6.647529 6.096828 6.039424 2.121793 9.806208 8.537903 10.152022 4.338875 0.000000 8.706559 9.533488 7.908469 9.510773 4.862687 6.731523 6.190509 7.869191 4.688553 7.232236 3.450265 7.120829 6.399997 5.943383 8.605471 8.584998 7.285005 8.358628 2.172926 3.917953 1.095806 3.438437 2.180089 9.977553 8.256468 5.665446 6.168145 9.533575 7.329115 9.150207 2.521596 5.013047 0.000000 7.353071 11.165288 9.095841 10.312445 5.857091 8.261284 7.053510 9.531987 4.720576 7.359288 3.450503 6.477088 8.316297 5.081286 10.658594 9.925239 9.582314 10.690646 3.917549 2.173435 3.438718 1.095720 2.179851 9.115559 8.421220 7.472279 4.528367 11.617555 9.809913 11.676369 5.011245 2.483201 4.346752 0.000000 8.959459 11.313740 9.425690 10.919925 6.156129 8.399241 7.510608 9.641945 5.437505 8.229433 3.944896 7.700398 8.197142 6.321837 10.562297 10.221414 9.258989 10.401922 3.443517 3.443123 2.183828 2.181676 1.095770 10.543222 9.315296 7.341039 6.119243 11.523445 9.324610 11.273053 4.358706 4.336148 2.515959 2.513557 0.000000 2.412443 6.666353 5.535122 4.589155 6.487167 6.453413 5.589822 6.498576 6.265933 4.179011 7.600038 3.824192 7.636339 5.063432 7.670582 5.721735 8.651986 8.664851 8.756780 7.952382 10.023067 9.329999 10.285685 1.100667 3.680158 7.889018 5.278716 7.965175 9.580047 9.596385 8.748263 7.307719 10.915616 9.762301 11.339374 0.000000 2.489265 4.925037 3.751752 2.950916 5.297704 4.988798 4.267170 4.877456 5.342374 2.964290 6.764768 3.050979 6.291598 4.389397 6.083364 3.974430 7.263512 7.172836 7.735178 7.398727 9.071545 8.787890 9.546264 1.100456 2.361959 6.686190 4.897806 6.350470 8.261878 8.115029 7.551532 6.978018 9.860105 9.392987 10.625191 1.800564 0.000000 2.492712 5.849266 4.889592 3.614959 5.433522 5.084856 4.393411 5.213297 5.473863 3.050243 6.899961 3.141444 6.141574 4.508724 6.308642 4.754012 7.093121 7.162891 7.958924 7.439811 9.287755 8.848041 9.689423 1.100725 2.367730 6.411818 5.022593 6.711386 7.973402 8.079759 7.838897 6.920649 10.124483 9.396679 10.770445 1.798576 1.812880 0.000000 C19H14F3NS 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 0 331.27020959999976 AuxInfo=1/0/N:24,23,21,22,17,18,19,20,13,15,14,10,11,12,6,8,9,7,16,2,3,4,5,1/E:(3,4)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:38SFFFN2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s9;s1s10;s6;s9s12;s8;s2s3s4s8;s13;s15s17;s11;s11;s19;s20;s21s22;s1;s10;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2827020 0.1455159 0.1065876 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= 15576 NPrTT= 79946 LenC2= 13056 LenP2D= 40696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.08D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1483.00304892393 -1483.05765968171 -0.054610757780 -1483.33549172886 -0.277832047153 -1483.35262860875 -0.017136879888 -1483.37489521351 -0.022266604760 -1483.37746781598 -0.002572602474 -1483.37770802457 -0.000240208587 -1483.37773863284 -0.000030608269 -1483.37774444079 -0.000005807949 -1483.37782087831 -0.000076437525 -1483.37782110117 -0.000000222860 -1483.37782109273 0.000000008445 -1483.37782154898 -0.000000456257 -1483.37782156731 -0.000000018331 -1483.37782156855 -0.000000001232 -1483.37782156875 -0.000000000201 -1483.37782156874 0.000000000010 -1483.37782156869 0.000000000049 -1483.37782157 18 1.477055036450e+03 -7.642235966033e+03 2.603030609023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270951. 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= 38226 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= 1.66D-14 1.00D-09 XBig12= 7.17D+02 1.44D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.72D+02 1.88D+00. 114 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.07D+00 1.07D-01. 114 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 5.43D-04 2.38D-03. 96 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.56D-07 4.36D-05. 20 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.87D-11 2.71D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.80D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.747 -6.352 288.077 10.810 1.925 121.479 596.744 -5.694 571.566 7.390 2.838 209.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4133.300S 2017-10-17T14:47:16.000+02:00 -88.10395 -24.30807 -24.30619 -24.30315 -13.99970 -10.15692 -9.96068 -9.96035 -9.95559 -9.95474 -9.94776 -9.93447 -9.93196 -9.92995 -9.92942 -9.92387 -9.92194 -9.92140 -9.91947 -9.91047 -9.90972 -9.90938 -9.90725 -9.90242 -7.70507 -5.72848 -5.72304 -5.71432 -1.19018 -1.11594 -1.10876 -0.87763 -0.81111 -0.78024 -0.77028 -0.73636 -0.72941 -0.70570 -0.69694 -0.67597 -0.66793 -0.64311 -0.61763 -0.59768 -0.58041 -0.56912 -0.55379 -0.54004 -0.52185 -0.51732 -0.51559 -0.50645 -0.47353 -0.46179 -0.45393 -0.45260 -0.42904 -0.42443 -0.41243 -0.40096 -0.39915 -0.39742 -0.39412 -0.39257 -0.38962 -0.38461 -0.37496 -0.37042 -0.36590 -0.36479 -0.35859 -0.35719 -0.35014 -0.34604 -0.34164 -0.33084 -0.32787 -0.32480 -0.30796 -0.30118 -0.29780 -0.28846 -0.27288 -0.25507 -0.23933 -0.22813 -0.21357 -0.21047 -0.20342 -0.09183 -0.07769 -0.06873 -0.04449 -0.03441 -0.01097 -0.00719 0.01914 0.02389 0.03433 0.04431 0.06958 0.08778 0.09172 0.09696 0.10489 0.11539 0.12085 0.12338 0.13011 0.13252 0.13958 0.14138 0.14831 0.14931 0.15622 0.16693 0.17377 0.18060 0.19186 0.19250 0.20465 0.20731 0.21251 0.21648 0.22049 0.23244 0.23655 0.24163 0.24577 0.24872 0.25839 0.26080 0.26543 0.27772 0.27909 0.28236 0.28725 0.29166 0.29501 0.30330 0.31380 0.31987 0.32497 0.32996 0.33490 0.33994 0.34163 0.34451 0.35185 0.35391 0.35488 0.36712 0.37212 0.38007 0.38611 0.38739 0.39243 0.39735 0.40110 0.40551 0.40855 0.41260 0.41426 0.42199 0.42648 0.43177 0.43594 0.44402 0.44978 0.45726 0.46623 0.47720 0.48532 0.49319 0.50389 0.51278 0.52040 0.53922 0.54927 0.55924 0.57166 0.58742 0.59242 0.59791 0.60514 0.60840 0.61899 0.62152 0.63071 0.64223 0.65764 0.66079 0.67091 0.68071 0.69554 0.71229 0.73484 0.73851 0.76345 0.78893 0.81361 0.81673 0.83504 0.85525 0.87232 0.88525 0.89699 0.91389 0.92679 0.92764 0.93769 0.94111 0.94827 0.95513 0.97308 0.98551 0.99715 1.00324 1.00882 1.01801 1.04502 1.04975 1.06485 1.07786 1.08598 1.09637 1.10638 1.11861 1.12683 1.14727 1.16686 1.18518 1.19749 1.21777 1.21919 1.23438 1.26225 1.26389 1.30013 1.32592 1.36886 1.44641 1.46587 1.48682 1.49594 1.83029 1.89352 2.18155 5.11290 5.12996 5.22138 7.45958 22.22928 22.36378 22.41356 22.45621 22.52327 22.53153 22.53995 22.55412 22.55716 22.61192 22.61696 22.65552 22.68104 22.68894 22.69425 22.71683 22.76276 22.76661 22.78259 31.56421 52.91367 52.95225 53.05873 191.71856 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 F F F N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.207381 -0.159707 -0.150138 -0.184141 -0.092779 0.278121 0.036225 0.107615 0.044294 -0.251817 0.335496 -0.156650 -0.359829 -0.294946 -0.342588 0.225013 -0.230374 -0.227762 -0.376142 -0.369852 -0.231149 -0.246349 -0.237582 -0.860107 0.274983 0.275805 0.242666 0.265146 0.238679 0.240879 0.277278 0.222573 0.227188 0.226333 0.229539 0.263576 0.286049 0.267072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F N C C C C C C C C C C C C C C C C C C C 0.207381 -0.159707 -0.150138 -0.184141 -0.092779 0.278121 0.036225 0.107615 0.044294 0.023166 0.335496 -0.156650 -0.084023 -0.052280 -0.077441 0.225013 0.008305 0.013117 -0.098864 -0.147280 -0.003961 -0.020017 -0.008043 -0.043410 0.00000 -7.39455609e-02 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