Gaussian 09 GINC-KIMIK2032 CBGUSER 000290028 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.2471999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:39SO1O1OON2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s1;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30478.inp" -scrdir="/scratch/" chk=000290028.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 000290028 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 32 16 16 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 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 (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 1 1 4 4 5 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 3 8 9 6 38 7 39 10 11 10 24 25 11 26 27 12 13 14 16 15 17 18 28 19 29 20 30 21 31 22 32 23 33 22 34 23 35 36 37 1.4484 1.4433 1.7792 1.7831 1.3849 1.0187 1.3853 1.018 1.3043 1.3038 1.5005 1.1149 1.1149 1.4961 1.1087 1.1218 1.4879 1.4872 1.4011 1.4028 1.4018 1.4018 1.3979 1.0983 1.3976 1.0886 1.3972 1.0886 1.3973 1.0968 1.3984 1.0893 1.3992 1.0889 1.3993 1.0884 1.3987 1.0913 1.0887 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 6 7 4 5 1 1 1 10 10 24 1 1 1 11 11 26 6 6 8 7 7 9 10 10 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 8 9 8 9 9 38 39 10 11 10 24 25 24 25 25 11 26 27 26 27 27 8 12 12 9 13 13 14 16 16 15 17 17 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 119.8701 108.5385 109.7814 109.301 105.5173 102.425 102.3223 102.4179 114.6455 114.582 111.2619 110.5442 111.8526 109.6443 108.851 104.4546 112.6281 112.6409 108.694 109.757 110.2554 102.3756 116.0622 126.7354 117.1776 116.245 126.8547 116.8918 120.2854 119.345 120.3651 119.9078 119.6506 120.4396 119.5932 120.0549 120.3482 119.5795 120.1936 120.2206 119.6603 120.1306 120.2063 119.6052 119.852 120.5407 120.2177 119.6471 120.1346 120.136 119.8728 119.9903 120.1206 119.8637 120.0139 120.1348 119.6273 120.237 120.0425 119.9973 119.9589 120.0991 119.9541 119.9464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 38 39 4 4 5 5 1 1 24 24 25 25 1 1 26 26 27 27 6 6 8 8 7 7 9 9 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 7 10 10 11 11 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 10 11 8 12 9 13 6 12 6 12 6 12 7 13 7 13 7 13 14 16 14 16 15 17 15 17 18 28 18 28 20 30 20 30 19 29 19 29 21 31 21 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 37 48.4498 170.5271 -73.5286 -83.9281 38.1492 154.0936 164.5154 -73.4074 42.537 25.4013 150.1978 -97.079 155.8786 -79.3249 33.3983 -89.7636 35.033 147.7561 175.6643 -176.8656 179.1623 1.0331 -179.0902 -0.1913 85.9323 -95.753 -36.665 141.6496 -150.3641 27.9506 -110.746 70.2419 122.8937 -56.1185 10.8521 -168.1601 -98.1468 81.0899 83.7424 -97.0209 -94.6217 84.8693 84.271 -96.238 179.3517 -1.3466 0.1228 179.4245 -179.511 -0.1263 -0.2748 179.1099 -179.9022 1.0115 0.6109 -178.4754 179.5792 0.0981 -0.9325 179.5863 0.0415 -179.6783 -179.2581 1.0221 0.0112 -179.6388 179.0972 -0.5528 0.2629 179.7712 -179.1213 0.387 0.6327 -179.0205 -179.8898 0.457 -0.0529 -179.6437 179.6655 0.0746 -0.3075 179.9363 179.3421 -0.4141 -0.1004 179.4906 -179.608 -0.017 -0.0169 179.7394 179.6342 -0.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 13616 LenP2D= 43112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00399 0.00551 0.00618 0.00945 0.01348 0.01609 0.01644 0.01713 0.01915 0.01988 0.02060 0.02081 0.02086 0.02096 0.02102 0.02105 0.02106 0.02109 0.02112 0.02114 0.02115 0.02122 0.02144 0.02164 0.02195 0.02252 0.02598 0.03370 0.03584 0.03787 0.05065 0.05565 0.05705 0.06405 0.07322 0.08161 0.08783 0.10653 0.11366 0.11760 0.12366 0.13669 0.15771 0.15974 0.15997 0.16000 0.16001 0.16003 0.16007 0.16019 0.16053 0.16085 0.16573 0.17304 0.20593 0.21971 0.21981 0.22010 0.22061 0.22324 0.23431 0.23642 0.24100 0.24372 0.24696 0.25515 0.26685 0.27951 0.29016 0.30810 0.31526 0.32118 0.32147 0.32502 0.32925 0.33740 0.33980 0.34320 0.34667 0.34837 0.34889 0.34914 0.34941 0.34970 0.34988 0.35051 0.35466 0.36122 0.37723 0.40499 0.41496 0.41740 0.42298 0.43196 0.44619 0.44822 0.45164 0.45564 0.45703 0.45833 0.45965 0.46094 0.46238 0.48779 0.49381 0.53899 0.58812 0.68895 0.74033 0.95355 RFO step: Lambda=-8.43764947D-08. 1 2 3 0.00287551 0.00000368 0.00000000 0.00000108 0.00000004 0.00000004 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 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 3.09670 3.08343 3.86389 3.86217 2.73613 1.87542 2.73749 1.87599 2.52613 2.51801 2.81467 2.07565 2.07489 2.80141 2.07544 2.07830 2.80650 2.82061 2.69768 2.69673 2.68949 2.68772 2.66297 2.07278 2.66654 2.07193 2.66397 2.06002 2.66632 2.06399 2.67169 2.06967 2.67258 2.06982 2.67162 2.07057 2.67283 2.07006 2.07069 2.07014 2.10295 1.84609 1.88717 1.91870 1.83990 1.85580 1.78383 1.78342 1.99146 1.96824 1.93084 1.78593 1.74867 1.96212 2.03412 1.97237 1.93211 1.75585 1.73224 2.04224 1.98915 1.96961 1.90815 2.27828 2.09674 1.95039 2.23810 2.09351 2.07690 2.14041 2.06568 2.08739 2.12187 2.07332 2.10731 2.11305 2.06239 2.10718 2.09566 2.07991 2.10318 2.08812 2.09189 2.09964 2.08526 2.09828 2.10090 2.08400 2.09827 2.09522 2.09057 2.09739 2.10483 2.08412 2.09421 2.10321 2.08638 2.09358 2.08435 2.09887 2.09997 2.08767 2.09720 2.09831 1.96586 -2.22360 -0.19074 -0.33012 1.76360 -2.48673 -2.31348 -0.21975 1.81310 0.71483 2.88569 -1.38137 2.98548 -1.12685 0.88928 -1.26090 0.90996 2.92609 3.05857 3.09837 -3.12777 0.00725 3.11455 0.02574 1.68056 -1.45526 -0.30402 2.84334 -2.62095 0.52642 -1.68898 1.40477 2.59719 -0.59225 0.24587 -2.94357 -2.80018 0.36310 0.33424 -2.78566 -2.46588 0.71367 0.73229 -2.37134 -3.12499 0.04901 -0.00415 -3.11334 3.11039 -0.03195 -0.00965 3.13119 -3.10964 0.06374 -0.00495 -3.11475 3.09497 -0.04450 -0.00896 3.13476 0.01284 -3.12313 3.12295 -0.01302 0.01445 -3.12681 3.12453 -0.01673 0.01492 -3.13436 -3.12592 0.00798 0.01346 -3.13230 -3.13027 0.00716 -0.00765 3.13722 3.12828 -0.01004 -0.00996 3.13430 3.13130 -0.00763 -0.00619 3.13213 -3.14005 -0.00173 -0.00393 3.13499 -3.14134 -0.00242 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00022 -0.00017 -0.00007 -0.00001 -0.00018 -0.00001 -0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00001 -0.00008 0.00007 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00013 0.00031 -0.00012 -0.00012 0.00016 -0.00012 0.00005 0.00009 0.00000 -0.00001 0.00016 -0.00019 0.00012 0.00012 -0.00006 -0.00016 0.00009 0.00005 -0.00001 0.00003 -0.00006 -0.00008 0.00007 0.00002 -0.00009 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00001 0.00012 -0.00014 0.00002 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00002 0.00004 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0.00005 0.00002 -0.00013 0.00011 0.00021 0.00004 -0.00028 0.00040 -0.00012 -0.00015 0.00005 -0.00008 -0.00009 0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00003 0.00006 0.00006 -0.00011 -0.00004 0.00003 0.00002 0.00008 0.00007 -0.00015 0.00000 -0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00008 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00175 0.00193 0.00163 0.00181 0.00199 0.00169 0.00184 0.00202 0.00172 0.00167 0.00185 0.00169 0.00141 0.00160 0.00143 0.00128 0.00146 0.00130 -0.00056 -0.00038 0.00012 0.00009 0.00002 -0.00024 -0.00045 -0.00042 -0.00043 -0.00040 -0.00027 -0.00024 0.00027 0.00051 0.00010 0.00034 0.00028 0.00052 0.00051 -0.00004 0.00047 -0.00008 0.00030 0.00004 0.00002 -0.00024 -0.00019 -0.00014 0.00034 0.00039 0.00020 0.00040 -0.00035 -0.00015 -0.00014 -0.00026 0.00011 -0.00001 0.00008 0.00015 -0.00018 -0.00010 -0.00016 -0.00011 -0.00020 -0.00015 0.00001 -0.00011 0.00013 0.00000 0.00018 0.00008 -0.00002 -0.00012 0.00013 -0.00002 0.00005 -0.00010 -0.00002 0.00011 -0.00007 0.00006 -0.00006 -0.00007 0.00006 0.00005 0.00000 -0.00012 0.00011 -0.00001 -0.00001 0.00000 0.00014 0.00015 3.09666 3.08343 3.86387 3.86197 2.73603 1.87541 2.73726 1.87599 2.52614 2.51796 2.81459 2.07566 2.07490 2.80141 2.07545 2.07835 2.80646 2.82061 2.69767 2.69675 2.68941 2.68779 2.66298 2.07275 2.66659 2.07193 2.66394 2.06003 2.66627 2.06400 2.67168 2.06966 2.67254 2.06981 2.67163 2.07057 2.67288 2.07007 2.07069 2.07013 2.10275 1.84646 1.88710 1.91858 1.83993 1.85578 1.78389 1.78358 1.99141 1.96829 1.93086 1.78580 1.74878 1.96233 2.03416 1.97209 1.93251 1.75573 1.73208 2.04228 1.98907 1.96952 1.90816 2.27828 2.09673 1.95042 2.23806 2.09354 2.07696 2.14047 2.06557 2.08735 2.12190 2.07334 2.10739 2.11312 2.06224 2.10719 2.09566 2.07991 2.10324 2.08806 2.09188 2.09961 2.08524 2.09833 2.10089 2.08399 2.09829 2.09521 2.09054 2.09743 2.10484 2.08415 2.09417 2.10322 2.08645 2.09351 2.08431 2.09889 2.09998 2.08767 2.09722 2.09829 1.96762 -2.22166 -0.18911 -0.32832 1.76559 -2.48505 -2.31164 -0.21773 1.81482 0.71650 2.88754 -1.37968 2.98689 -1.12526 0.89070 -1.25962 0.91142 2.92738 3.05801 3.09799 -3.12765 0.00734 3.11457 0.02550 1.68011 -1.45568 -0.30445 2.84295 -2.62122 0.52617 -1.68871 1.40527 2.59729 -0.59191 0.24615 -2.94305 -2.79967 0.36306 0.33472 -2.78574 -2.46558 0.71371 0.73231 -2.37158 -3.12518 0.04886 -0.00381 -3.11295 3.11059 -0.03155 -0.01000 3.13104 -3.10979 0.06348 -0.00484 -3.11476 3.09505 -0.04435 -0.00913 3.13465 0.01268 -3.12324 3.12275 -0.01317 0.01446 -3.12692 3.12466 -0.01672 0.01510 -3.13428 -3.12594 0.00786 0.01359 -3.13232 -3.13022 0.00706 -0.00766 3.13733 3.12821 -0.00998 -0.01002 3.13423 3.13136 -0.00757 -0.00618 3.13201 -3.13994 -0.00175 -0.00394 3.13499 -3.14120 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.009888 0.002875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591296e-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 1 1 4 4 5 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 3 8 9 6 38 7 39 10 11 10 24 25 11 26 27 12 13 14 16 15 17 18 28 19 29 20 30 21 31 22 32 23 33 22 34 23 35 36 37 1.6387 1.6317 2.0447 2.0438 1.4479 0.9924 1.4486 0.9927 1.3368 1.3325 1.4895 1.0984 1.098 1.4824 1.0983 1.0998 1.4851 1.4926 1.4275 1.427 1.4232 1.4223 1.4092 1.0969 1.4111 1.0964 1.4097 1.0901 1.411 1.0922 1.4138 1.0952 1.4143 1.0953 1.4138 1.0957 1.4144 1.0954 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 6 7 4 5 1 1 1 10 10 24 1 1 1 11 11 26 6 6 8 7 7 9 10 10 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 8 9 8 9 9 38 39 10 11 10 24 25 24 25 25 11 26 27 26 27 27 8 12 12 9 13 13 14 16 16 15 17 17 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 120.4899 105.7729 108.1267 109.9336 105.4187 106.3296 102.2059 102.1824 114.1025 112.7717 110.6289 102.326 100.1916 112.4214 116.5465 113.0086 110.7017 100.6027 99.2498 117.0115 113.9699 112.8501 109.3288 130.5356 120.1345 111.7494 128.234 119.9495 118.9979 122.6363 118.3546 119.5989 121.574 118.7923 120.7401 121.0688 118.166 120.7326 120.0727 119.17 120.5032 119.6404 119.8564 120.3004 119.4768 120.2227 120.3727 119.4045 120.222 120.0473 119.781 120.1717 120.5977 119.4115 119.9893 120.5052 119.5409 119.9535 119.4244 120.2561 120.3192 119.6147 120.1605 120.2246 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 38 39 4 4 5 5 1 1 24 24 25 25 1 1 26 26 27 27 6 6 8 8 7 7 9 9 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 7 10 10 11 11 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 10 11 8 12 9 13 6 12 6 12 6 12 7 13 7 13 7 13 14 16 14 16 15 17 15 17 18 28 18 28 20 30 20 30 19 29 19 29 21 31 21 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 112.6356 -127.4027 -10.9289 -18.9147 101.047 -142.4792 -132.5526 -12.5909 103.8829 40.9568 165.3377 -79.1467 171.0552 -64.5639 50.9517 -72.2441 52.1368 167.6524 175.2431 177.5235 -179.2083 0.4154 178.4507 1.4749 96.2891 -83.3803 -17.4191 162.9115 -150.1692 30.1614 -96.7716 80.4871 148.8081 -33.9332 14.0873 -168.654 -160.4386 20.804 19.1508 -159.6065 -141.2847 40.8903 41.9573 -135.8678 -179.0485 2.8078 -0.2376 -178.3813 178.2122 -1.8309 -0.5527 179.4042 -178.1695 3.6523 -0.2838 -178.4621 177.329 -2.5494 -0.5132 179.6084 0.7355 -178.9423 178.932 -0.7458 0.828 -179.153 179.0224 -0.9585 0.8547 -179.5857 -179.1021 0.4575 0.7712 -179.4675 -179.3513 0.41 -0.4381 179.7496 179.237 -0.5753 -0.5707 179.5821 179.4101 -0.437 -0.3545 179.4577 -179.9115 -0.0993 -0.2253 179.6217 -179.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2471999999998 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0.75245 0.41080 0.85166 0.88997 0.88957 0.07883 -0.10214 -0.05498 1.17437 0.81393 0.75538 0.56517 0.76029 0.95104 0.91190 0.22073 0.14930 0.07372 1.17436 0.81399 0.75194 0.54287 0.83602 0.91501 0.87840 0.22131 0.11608 0.15701 1.17437 0.81398 0.75300 0.54703 0.77394 0.91362 0.93842 0.22553 0.02923 0.21623 1.17437 0.81388 0.75583 0.54400 0.82485 0.90670 0.89360 0.16026 0.04510 0.23192 1.17438 0.81410 0.75451 0.51665 0.76873 0.91729 0.93819 0.22893 -0.03557 0.17411 1.17438 0.81412 0.75589 0.51086 0.82841 0.90525 0.88842 0.15871 0.01397 0.17174 1.17438 0.81412 0.75541 0.51005 0.77248 0.93104 0.91954 0.23637 0.10566 0.00643 1.17438 0.81403 0.75761 0.51669 0.83249 0.91233 0.87646 0.18214 0.06040 0.07210 1.17439 0.81413 0.75497 0.52650 0.76845 0.93548 0.91705 0.22743 0.12402 0.01185 1.17439 0.81412 0.75563 0.52975 0.82137 0.92532 0.87291 0.13440 0.16067 0.07386 0.49424 0.20499 0.49427 0.19513 0.50018 0.21769 0.48997 0.17405 0.50637 0.17790 0.51892 0.23309 0.51881 0.23753 0.50966 0.18288 0.51876 0.24201 0.51894 0.24787 0.51941 0.25033 0.51591 0.22786 0.51939 0.24513 0.51879 0.24552 0.46909 0.14654 0.46971 0.14674 -1.5772 -3.3916 2.7684 4.6535 -126.3772 -146.6499 -130.1552 -6.5349 2.9836 3.0581 8.0169 -12.2558 4.2389 -6.5349 2.9836 3.0581 -11.5486 -174.4526 -22.8909 1.6650 44.7142 -5.1859 -29.7165 -28.9875 5.1394 15.3068 -4001.8257 -3476.2263 -995.7456 343.4139 326.6890 86.3893 -41.0823 60.6096 -24.1626 -1186.5061 -774.3486 -689.8622 -64.3235 -15.5071 27.5380 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 0 316.2471999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:39SO1O1OON2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s1;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638704 0.000000 1.631680 2.839203 0.000000 4.780295 6.025763 4.341914 0.000000 4.783303 4.356656 6.137703 9.075595 0.000000 3.580006 4.881656 3.507413 1.447899 7.656342 0.000000 3.609361 3.451387 4.813624 8.026022 1.448617 6.648187 0.000000 2.044683 2.947482 3.019599 3.646719 5.643075 2.307267 4.791754 0.000000 2.043770 2.991039 2.934725 5.930124 3.650026 4.617166 2.331739 3.272248 0.000000 2.923208 3.900214 3.165549 2.337555 7.096948 1.336768 6.161580 1.489461 4.401471 0.000000 2.918338 3.249370 4.209092 6.901992 2.316940 5.493271 1.332471 3.740350 1.482443 5.125322 0.000000 3.671422 4.177642 3.766336 2.899708 7.913538 2.563812 7.031538 2.577822 5.488713 1.485136 6.159348 0.000000 3.635014 4.013298 5.049063 6.809039 2.821817 5.363274 2.542641 3.614975 2.575812 5.049819 1.492600 6.161935 0.000000 3.537995 3.462514 3.846162 4.278669 7.478180 3.776194 6.680434 2.955477 5.515994 2.509797 6.034522 1.427549 6.184511 0.000000 4.220602 5.010031 5.390490 6.399841 4.083343 5.011463 3.710749 3.807237 3.071684 5.040079 2.520297 6.345878 1.423219 6.676612 0.000000 5.036144 5.571626 4.887549 2.810610 9.328061 3.154400 8.445082 3.875636 6.813361 2.555007 7.537428 1.427049 7.470927 2.451406 7.520094 0.000000 4.371124 4.303687 5.940151 7.484571 2.864916 6.056937 3.165708 4.074652 3.770587 5.527407 2.544373 6.428857 1.422282 6.277717 2.449144 7.719855 0.000000 4.812341 4.466306 4.982722 5.239503 8.551064 5.002831 7.823542 4.352615 6.821853 3.811128 7.298782 2.465810 7.473849 1.409185 8.034770 2.825947 7.437794 0.000000 5.307373 6.029413 6.496614 6.727332 5.048618 5.424260 4.944288 4.412400 4.433489 5.511958 3.821715 6.779213 2.463586 7.214603 1.411073 7.819194 2.829549 8.526536 0.000000 5.998109 6.239839 5.827405 4.135422 10.200402 4.553679 9.369732 5.017874 7.905449 3.839332 8.577665 2.462929 8.561434 2.820916 8.742108 1.409715 8.679292 2.441605 9.036204 0.000000 5.416059 5.446376 6.947635 7.749714 4.130140 6.386179 4.549285 4.628641 4.936484 5.943712 3.833692 6.839611 2.457369 6.830924 2.819802 7.993684 1.410958 7.950648 2.444933 8.957855 0.000000 5.914569 5.787231 5.874974 5.190561 9.863567 5.325531 9.105225 5.219845 7.918183 4.338180 8.483475 2.853768 8.572816 2.449352 8.978109 2.452535 8.565536 1.413796 9.360650 1.413763 8.948989 0.000000 5.826402 6.217133 7.199687 7.400747 5.073403 6.101965 5.288489 4.787739 5.212167 5.942924 4.338436 7.012280 2.846584 7.284014 2.447402 8.046953 2.453039 8.484094 1.414269 9.137208 1.414402 9.343021 0.000000 2.519136 3.621827 3.489265 3.829628 5.434281 2.388421 4.619723 1.098388 3.005721 2.161699 3.392816 3.495349 3.020798 4.037212 2.880031 4.655884 3.678754 5.429094 3.450827 5.898926 4.124853 6.230516 4.032686 0.000000 2.486114 2.741201 3.736794 4.493222 5.367558 3.251883 4.740492 1.097983 3.734706 2.210398 3.831666 2.804051 3.569451 2.770233 4.033637 4.121895 3.639222 4.052731 4.510357 5.064682 4.144323 5.047315 4.558286 1.831613 0.000000 2.491829 3.799675 3.059662 5.352227 4.482946 4.073386 3.269019 3.220545 1.098274 4.170861 2.209691 5.443785 2.821956 5.750547 2.771244 6.659723 4.153026 7.118538 4.068298 7.870153 5.102582 8.077436 5.076342 2.689241 3.920806 0.000000 2.471665 3.228323 2.923501 6.518511 3.891821 5.317914 2.449447 4.123634 1.099791 5.105965 2.175289 6.071330 3.519017 5.994639 4.069826 7.377214 4.660599 7.216587 5.462135 8.399530 5.910053 8.337899 6.251120 3.999020 4.591284 1.831347 0.000000 2.791422 2.412939 3.418726 4.828511 6.458311 4.036631 5.684376 2.615548 4.738460 2.737803 5.147705 2.203897 5.408162 1.096867 6.076207 3.457567 5.483252 2.155954 6.734756 3.917201 6.190091 3.429350 6.784867 3.700095 2.272232 5.138640 5.187767 0.000000 4.222666 5.277164 5.111659 6.170748 4.566256 4.850252 3.929710 4.034956 2.834466 5.106151 2.733161 6.506605 2.188963 6.956156 1.096419 7.637623 3.446958 8.352553 2.168274 8.924169 3.916014 9.248476 3.435203 3.054960 4.516816 2.220554 3.720869 6.400728 0.000000 5.524776 6.296015 5.272022 2.152542 9.837823 2.904739 8.921643 4.223923 7.121541 2.783887 7.909143 2.182550 7.759183 3.442080 7.607632 1.090115 8.104078 3.915999 7.817974 2.169267 8.283874 3.437315 8.150464 4.798148 4.643099 6.800883 7.723177 4.367211 7.636650 0.000000 4.465821 3.996493 6.079748 8.035168 2.407389 6.622621 2.954229 4.454561 4.052026 5.915132 2.760395 6.628416 2.178216 6.238555 3.439288 7.963372 1.092216 7.281517 3.921740 8.793403 2.176045 8.502832 3.442565 4.300457 3.853459 4.671202 4.784051 5.341877 4.351598 8.476555 0.000000 5.146888 4.455390 5.416853 6.266597 8.480549 5.925242 7.838837 4.971223 7.122875 4.677234 7.488512 3.452674 7.752157 2.168138 8.478302 3.921069 7.610871 1.095223 9.024670 3.437443 8.200551 2.181085 8.892866 6.061208 4.525261 7.568088 7.435648 2.464727 8.853565 5.011081 7.297479 0.000000 6.000540 6.898620 7.015729 6.745525 6.035138 5.567397 5.855229 4.994268 5.103316 5.891342 4.693212 7.222966 3.452718 7.833447 2.173962 8.135824 3.924795 9.158447 1.095299 9.411845 3.439851 9.880187 2.181036 3.953048 5.240431 4.535120 6.102787 7.461293 2.489552 7.988396 5.016958 9.746438 0.000000 7.026155 7.327443 6.759032 4.570742 11.269800 5.244880 10.432033 5.985982 8.900399 4.720892 9.605826 3.451123 9.547937 3.916607 9.645343 2.169082 9.671380 3.436363 9.868087 1.095700 9.875738 2.178954 9.976943 6.799814 6.074800 8.798225 9.395139 5.012885 9.798764 2.490507 9.823645 4.346446 10.167286 0.000000 6.168648 5.972625 7.743811 8.468394 4.635292 7.149462 5.258984 5.325823 5.867976 6.589501 4.712856 7.316590 3.446501 7.189447 3.915220 8.424261 2.171375 8.178833 3.438497 9.269721 1.095428 9.169325 2.178920 4.966047 4.666289 6.118397 6.806012 6.563730 5.011442 8.775923 2.500860 8.345515 4.347002 10.172137 0.000000 6.896739 6.631745 6.829471 6.195227 10.720928 6.407257 10.004312 6.283956 8.918032 5.433880 9.453518 3.949529 9.564006 3.442299 10.021510 3.445139 9.487473 2.181898 10.390379 2.182543 9.859937 1.095763 10.308948 7.305161 6.047522 9.123830 9.294342 4.329093 10.317639 4.341447 9.355802 2.517214 10.927406 2.514597 10.007723 0.000000 6.800343 7.186252 8.142179 7.895231 6.073972 6.694694 6.368603 5.570801 6.276127 6.589194 5.433834 7.602689 3.942053 7.941592 3.440660 8.515407 3.445088 9.082610 2.181058 9.577351 2.181864 9.844458 1.095470 4.830195 5.309067 6.078381 7.326046 7.537008 4.338685 8.552656 4.347039 9.523467 2.515160 10.347911 2.512797 10.783322 0.000000 5.264217 6.650683 4.743485 0.992428 9.399397 1.920660 8.320114 4.226039 6.128402 3.105614 7.151892 3.862360 7.041321 5.220655 6.458544 3.785216 7.835211 6.218260 6.760471 5.080948 8.069932 6.168998 7.574892 4.180911 5.159746 5.402472 6.697744 5.693015 6.093429 3.035749 8.475348 7.233505 6.635673 5.432061 8.857786 7.159757 8.044353 0.000000 5.342228 4.755144 6.590597 9.831550 0.992733 8.436631 1.921186 6.418453 4.252822 7.838491 3.091759 8.576922 3.792627 8.036164 5.034689 10.002025 3.821729 9.032724 6.027586 10.811358 5.063869 10.385115 6.045682 6.290886 6.134585 5.160827 4.261903 6.977626 5.437467 10.562400 3.235759 8.865830 6.998029 11.894368 5.480302 11.196106 7.027921 10.170233 0.000000 0.3708730 0.1365848 0.1257253 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= 261 261 261 261 261 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 12939 LenP2D= 39875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.24D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 261 261 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1425.43279339319 -1425.41896705930 0.013826333889 -1425.85398648573 -0.435019426423 -1425.90859578198 -0.054609296258 -1425.99213340693 -0.083537624952 -1426.01220067082 -0.020067263890 -1426.01338089382 -0.001180222992 -1426.01356938496 -0.000188491146 -1426.01358345811 -0.000014073149 -1426.01365377343 -0.000070315318 -1426.01365157414 0.000002199286 -1426.01365470105 -0.000003126901 -1426.01365476093 -0.000000059884 -1426.01365488433 -0.000000123402 -1426.01365489404 -0.000000009708 -1426.01365489410 -0.000000000056 -1426.01365489428 -0.000000000180 -1426.01365489422 0.000000000052 -1426.01365489 18 1.422342251854e+03 -7.692472151021e+03 2.671075103517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.20535906e-01 -1.33436476e+00 1.08918357e+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 39 16 8 8 8 8 7 7 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 1 1 -0.058031222 -0.060300144 0.103134775 0.011401172 -0.075621091 -0.171633648 0.070878039 0.183936335 0.027824923 0.043361461 0.006081009 -0.006967650 -0.030769991 -0.015349854 -0.028459373 -0.024157558 0.022823469 0.018031201 0.012571430 0.036089318 0.005597870 0.026101625 -0.041691153 0.058895268 -0.074797659 0.015377822 0.018095284 -0.006087264 -0.011162372 -0.003162820 0.003837609 -0.005595755 0.009217573 0.005263229 0.008677003 0.002735748 -0.006390386 0.007105701 -0.007676992 -0.001792784 0.009715834 -0.011270358 -0.003732065 0.003140678 0.005105643 0.002141505 -0.000133092 0.005872019 0.004400246 0.001261585 -0.012848782 -0.001386427 -0.000312254 -0.009235861 -0.004529912 -0.004125230 0.009184669 0.002507948 -0.008444359 0.005295644 0.006343565 -0.007234623 -0.006279685 0.001140556 -0.010149442 -0.004860138 0.002189260 -0.010104113 0.002680992 -0.002074397 0.007249233 -0.011275615 0.000611588 0.008702334 -0.010272346 0.011703867 -0.004435783 -0.001371417 0.010150187 -0.008219462 -0.006475379 0.001507637 -0.002889248 0.002667055 -0.003202142 0.003040017 0.002587589 0.001069518 0.000622859 0.004680177 -0.001854257 -0.000955566 0.002498039 -0.000678712 -0.000317945 -0.004337303 -0.002099869 -0.001811730 0.003883314 0.001388239 -0.004240153 0.002541063 0.001314340 -0.000970128 -0.000976002 0.000456356 -0.004620584 -0.002272449 0.000928032 -0.004247905 0.001409888 -0.009996915 -0.017994351 -0.005576911 0.010314152 -0.012896860 0.013013995 0.183936335 0.031363198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.12143225350 -1426.12147204121 -0.000039787703 -1426.12146908814 0.000002953071 -1426.12147242135 -0.000003333218 -1426.12147241406 0.000000007296 -1426.12147250663 -0.000000092568 -1426.12147251213 -0.000000005502 -1426.12147251240 -0.000000000270 -1426.12147251243 -0.000000000034 -1426.12147251246 -0.000000000032 -1426.12147251 10 1.420159428841e+03 -7.378732828073e+03 2.516016613719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.264896 -18.822752 -18.820185 -18.755069 -18.754812 -14.073060 -14.066905 -9.972094 -9.967329 -9.957552 -9.952791 -9.942303 -9.930085 -9.928191 -9.926901 -9.926584 -9.924227 -9.923515 -9.911529 -9.908407 -9.908361 -9.907658 -9.906966 -7.857642 -5.877979 -5.875361 -5.874309 -1.006363 -1.002196 -0.950106 -0.864143 -0.831104 -0.824312 -0.791827 -0.775999 -0.713592 -0.701374 -0.695310 -0.690897 -0.679586 -0.672618 -0.600132 -0.580948 -0.567438 -0.562038 -0.546245 -0.526813 -0.515612 -0.505086 -0.493588 -0.457147 -0.442400 -0.441774 -0.429079 -0.424796 -0.420514 -0.418953 -0.413072 -0.410619 -0.403185 -0.396228 -0.389558 -0.385597 -0.379305 -0.371925 -0.368358 -0.366278 -0.362279 -0.358265 -0.341438 -0.331976 -0.327098 -0.320869 -0.318960 -0.302096 -0.270234 -0.266752 -0.250408 -0.244850 -0.242866 -0.239309 -0.234491 -0.229564 -0.228099 -0.226863 -0.218927 -0.207562 -0.117333 -0.093937 -0.066985 -0.056705 -0.045866 -0.038760 -0.025337 -0.006268 0.006496 0.010308 0.018280 0.029107 0.057616 0.063998 0.074614 0.083606 0.097606 0.102511 0.107855 0.115275 0.120868 0.126795 0.130475 0.137448 0.138966 0.146686 0.152537 0.155330 0.168264 0.174579 0.177400 0.181198 0.186729 0.194533 0.204056 0.212983 0.217666 0.220897 0.242970 0.247765 0.257686 0.262761 0.266689 0.269659 0.275881 0.284083 0.287630 0.309827 0.313005 0.315793 0.322757 0.326213 0.332373 0.334564 0.338955 0.351573 0.361915 0.364140 0.367845 0.368524 0.370095 0.382300 0.385638 0.386978 0.389231 0.397908 0.402000 0.405721 0.411242 0.412828 0.418053 0.420491 0.428852 0.432984 0.442640 0.447764 0.455849 0.467302 0.468942 0.484762 0.490644 0.502279 0.508847 0.532582 0.540430 0.541141 0.549526 0.560130 0.568843 0.575323 0.584462 0.592708 0.603019 0.604971 0.610824 0.614892 0.627367 0.647076 0.647874 0.654750 0.659265 0.668246 0.673347 0.674250 0.686986 0.707981 0.718363 0.733686 0.739396 0.752134 0.758674 0.774848 0.778338 0.812038 0.837464 0.847115 0.857272 0.860972 0.894381 0.904004 0.912443 0.921226 0.928122 0.944345 0.946918 0.968045 0.973050 0.988398 1.007037 1.013116 1.033245 1.052003 1.066529 1.089279 1.090700 1.110285 1.125017 1.135594 1.153949 1.171449 1.196931 1.210592 1.233516 1.248607 1.278331 1.305669 1.332513 1.342524 1.397922 1.440247 1.448673 1.479981 1.498315 1.527829 1.602860 1.633022 5.128044 5.151478 5.210328 7.361575 22.281829 22.312223 22.486002 22.505644 22.536414 22.554270 22.573263 22.595272 22.611336 22.626781 22.646935 22.662672 22.686931 22.694559 22.755485 22.778042 31.465315 31.472240 41.415557 41.421596 41.439711 41.455432 191.591490 121.097774 29.117912 29.117851 29.119266 29.119481 22.047414 22.047483 15.953966 15.954367 15.954307 15.953813 15.954765 15.954611 15.954862 15.955779 15.956021 15.955556 15.954628 15.955962 15.953501 15.956014 15.955353 15.954416 18.404654 17.466363 17.473041 17.475310 2.499470 2.509183 2.609800 2.856005 1.975239 1.996684 1.593204 1.558485 1.836623 1.773938 1.614165 1.694984 1.593458 1.650394 2.357284 1.640763 1.603731 1.639079 1.486829 1.760200 1.922415 1.244003 1.228451 1.323012 1.401705 1.372654 1.534594 1.543593 1.609079 1.742926 1.550717 1.557521 1.515167 1.595233 1.463434 1.549008 1.428385 1.891433 1.672811 1.517603 1.681865 1.694851 1.136214 1.463364 1.129725 1.380781 1.448117 1.395237 1.683414 1.736896 1.849430 1.404711 2.063544 1.864163 2.087991 1.992284 1.225099 2.271309 1.853604 2.039383 2.403487 1.928703 1.851674 1.468492 2.158908 1.443861 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74110 1.22727 0.97889 1.00487 1.14415 0.61709 1.79678 1.79684 1.79635 0.20978 0.20976 0.20934 0.68954 0.69104 0.68913 0.46133 0.44341 0.38711 1.13286 0.85894 0.97684 1.02178 1.18657 1.17067 0.90012 0.49602 0.48490 0.32972 1.13288 0.85890 0.97950 1.02429 1.01917 1.02422 1.21050 0.39135 0.40043 0.49660 1.13251 0.85923 0.96500 0.93514 1.00711 1.26421 1.10849 0.32220 0.48736 0.33703 1.13252 0.85923 0.96548 0.93760 1.04223 1.17015 1.16584 0.33012 0.42219 0.38768 1.16028 0.82968 0.93417 0.82097 0.82305 0.90970 1.00760 0.08385 0.28673 0.20827 1.16031 0.82965 0.93749 0.83137 0.78480 0.97321 0.97538 0.08378 0.23173 0.22627 1.17441 0.81389 0.72493 0.85181 0.90664 0.79388 0.91299 0.11846 0.20953 0.26024 1.17441 0.81395 0.72840 0.82005 0.79176 0.89848 0.92574 0.11092 0.21679 0.25059 1.17441 0.81392 0.76942 0.36238 0.90335 0.80594 0.85111 -0.06694 0.16219 0.04621 1.17437 0.81398 0.76622 0.36743 0.84867 0.88270 0.84153 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AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:39SO1O1OON2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s1;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000290028 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2471999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:39SO1O1OON2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s1;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31693.inp" -scrdir="/scratch/" chk=000290028-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 000290028 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 32 16 16 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 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 (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| 0.000163 0.000044 0.074926 0.027562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.4352441339 270 628 270 87 87 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 39 39 39 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 0 316.2471999999998 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4.209093 6.901992 2.316940 5.493272 1.332471 3.740350 1.482443 5.125322 0.000000 3.671422 4.177641 3.766336 2.899709 7.913539 2.563812 7.031538 2.577823 5.488713 1.485137 6.159348 0.000000 3.635014 4.013298 5.049063 6.809040 2.821817 5.363275 2.542641 3.614975 2.575812 5.049819 1.492600 6.161935 0.000000 3.537995 3.462514 3.846162 4.278670 7.478180 3.776194 6.680434 2.955476 5.515994 2.509798 6.034522 1.427549 6.184511 0.000000 4.220602 5.010031 5.390490 6.399841 4.083343 5.011463 3.710749 3.807237 3.071684 5.040079 2.520296 6.345878 1.423219 6.676611 0.000000 5.036144 5.571626 4.887549 2.810610 9.328062 3.154400 8.445083 3.875637 6.813362 2.555007 7.537428 1.427049 7.470928 2.451406 7.520094 0.000000 4.371124 4.303687 5.940152 7.484571 2.864915 6.056937 3.165708 4.074652 3.770587 5.527407 2.544372 6.428857 1.422282 6.277717 2.449145 7.719855 0.000000 4.812341 4.466306 4.982722 5.239503 8.551065 5.002832 7.823543 4.352615 6.821853 3.811129 7.298782 2.465810 7.473849 1.409186 8.034771 2.825947 7.437795 0.000000 5.307374 6.029414 6.496615 6.727333 5.048618 5.424260 4.944288 4.412401 4.433489 5.511958 3.821715 6.779213 2.463586 7.214603 1.411074 7.819195 2.829550 8.526537 0.000000 5.998108 6.239838 5.827405 4.135422 10.200402 4.553679 9.369732 5.017874 7.905449 3.839332 8.577665 2.462929 8.561434 2.820916 8.742108 1.409714 8.679291 2.441604 9.036204 0.000000 5.416058 5.446376 6.947635 7.749715 4.130140 6.386180 4.549285 4.628641 4.936483 5.943711 3.833691 6.839611 2.457368 6.830924 2.819802 7.993684 1.410957 7.950648 2.444933 8.957855 0.000000 5.914569 5.787231 5.874974 5.190561 9.863567 5.325531 9.105226 5.219845 7.918184 4.338181 8.483475 2.853768 8.572816 2.449352 8.978109 2.452534 8.565536 1.413795 9.360650 1.413762 8.948989 0.000000 5.826403 6.217133 7.199688 7.400747 5.073404 6.101965 5.288490 4.787739 5.212167 5.942924 4.338436 7.012280 2.846585 7.284014 2.447403 8.046954 2.453039 8.484094 1.414270 9.137207 1.414403 9.343021 0.000000 2.519136 3.621827 3.489266 3.829628 5.434282 2.388421 4.619724 1.098388 3.005721 2.161698 3.392816 3.495348 3.020799 4.037211 2.880032 4.655884 3.678754 5.429094 3.450828 5.898925 4.124853 6.230516 4.032686 0.000000 2.486114 2.741201 3.736795 4.493223 5.367559 3.251884 4.740493 1.097983 3.734707 2.210399 3.831666 2.804052 3.569451 2.770233 4.033637 4.121896 3.639222 4.052731 4.510358 5.064682 4.144323 5.047315 4.558286 1.831613 0.000000 2.491829 3.799675 3.059662 5.352228 4.482946 4.073387 3.269019 3.220545 1.098274 4.170861 2.209691 5.443785 2.821956 5.750546 2.771244 6.659723 4.153026 7.118538 4.068299 7.870153 5.102582 8.077436 5.076342 2.689241 3.920806 0.000000 2.471665 3.228323 2.923500 6.518511 3.891821 5.317913 2.449448 4.123633 1.099791 5.105964 2.175289 6.071329 3.519017 5.994638 4.069826 7.377213 4.660599 7.216587 5.462136 8.399529 5.910052 8.337899 6.251121 3.999020 4.591284 1.831346 0.000000 2.791422 2.412938 3.418726 4.828511 6.458312 4.036631 5.684376 2.615548 4.738460 2.737803 5.147705 2.203896 5.408163 1.096867 6.076207 3.457566 5.483253 2.155955 6.734756 3.917200 6.190091 3.429350 6.784867 3.700095 2.272232 5.138640 5.187767 0.000000 4.222666 5.277164 5.111659 6.170748 4.566256 4.850252 3.929709 4.034955 2.834465 5.106150 2.733160 6.506605 2.188963 6.956156 1.096419 7.637623 3.446958 8.352553 2.168275 8.924169 3.916014 9.248476 3.435204 3.054960 4.516816 2.220554 3.720868 6.400728 0.000000 5.524776 6.296015 5.272022 2.152541 9.837824 2.904738 8.921643 4.223923 7.121541 2.783887 7.909143 2.182550 7.759183 3.442081 7.607632 1.090115 8.104078 3.915999 7.817974 2.169267 8.283873 3.437315 8.150464 4.798148 4.643099 6.800883 7.723177 4.367211 7.636650 0.000000 4.465821 3.996492 6.079748 8.035168 2.407389 6.622621 2.954229 4.454560 4.052026 5.915131 2.760394 6.628416 2.178216 6.238555 3.439288 7.963372 1.092216 7.281517 3.921740 8.793402 2.176044 8.502832 3.442565 4.300457 3.853459 4.671201 4.784051 5.341877 4.351597 8.476555 0.000000 5.146887 4.455390 5.416853 6.266597 8.480549 5.925242 7.838837 4.971222 7.122875 4.677234 7.488512 3.452674 7.752157 2.168138 8.478302 3.921068 7.610871 1.095223 9.024670 3.437442 8.200551 2.181085 8.892865 6.061208 4.525261 7.568088 7.435648 2.464727 8.853564 5.011081 7.297478 0.000000 6.000540 6.898619 7.015730 6.745525 6.035138 5.567397 5.855228 4.994268 5.103316 5.891341 4.693212 7.222966 3.452717 7.833447 2.173962 8.135824 3.924795 9.158447 1.095298 9.411844 3.439851 9.880187 2.181036 3.953048 5.240431 4.535120 6.102786 7.461292 2.489552 7.988396 5.016958 9.746437 0.000000 7.026155 7.327443 6.759031 4.570741 11.269800 5.244879 10.432033 5.985982 8.900399 4.720892 9.605825 3.451122 9.547937 3.916607 9.645342 2.169082 9.671380 3.436362 9.868087 1.095700 9.875738 2.178954 9.976943 6.799813 6.074800 8.798225 9.395138 5.012884 9.798764 2.490506 9.823645 4.346445 10.167285 0.000000 6.168648 5.972624 7.743812 8.468395 4.635291 7.149462 5.258984 5.325823 5.867976 6.589502 4.712856 7.316591 3.446501 7.189448 3.915220 8.424261 2.171375 8.178834 3.438498 9.269720 1.095429 9.169326 2.178921 4.966048 4.666289 6.118397 6.806012 6.563730 5.011442 8.775923 2.500860 8.345515 4.347002 10.172137 0.000000 6.896739 6.631745 6.829471 6.195226 10.720929 6.407257 10.004313 6.283956 8.918032 5.433881 9.453518 3.949529 9.564007 3.442299 10.021510 3.445138 9.487473 2.181898 10.390380 2.182543 9.859937 1.095763 10.308948 7.305160 6.047522 9.123830 9.294341 4.329093 10.317639 4.341447 9.355802 2.517214 10.927406 2.514597 10.007724 0.000000 6.800343 7.186252 8.142180 7.895232 6.073972 6.694695 6.368604 5.570801 6.276127 6.589194 5.433834 7.602690 3.942053 7.941593 3.440661 8.515407 3.445089 9.082612 2.181058 9.577351 2.181865 9.844458 1.095470 4.830196 5.309068 6.078381 7.326046 7.537008 4.338686 8.552657 4.347039 9.523467 2.515160 10.347911 2.512798 10.783323 0.000000 5.264216 6.650683 4.743486 0.992427 9.399397 1.920659 8.320114 4.226039 6.128402 3.105613 7.151892 3.862359 7.041321 5.220654 6.458543 3.785216 7.835211 6.218260 6.760471 5.080948 8.069932 6.168998 7.574892 4.180910 5.159746 5.402472 6.697743 5.693015 6.093429 3.035748 8.475347 7.233505 6.635672 5.432060 8.857786 7.159756 8.044353 0.000000 5.342228 4.755144 6.590597 9.831551 0.992734 8.436632 1.921186 6.418454 4.252822 7.838491 3.091759 8.576923 3.792627 8.036164 5.034689 10.002026 3.821729 9.032724 6.027587 10.811357 5.063869 10.385115 6.045683 6.290887 6.134585 5.160827 4.261904 6.977626 5.437467 10.562401 3.235760 8.865830 6.998029 11.894368 5.480302 11.196106 7.027921 10.170233 0.000000 C16H16N2O4S 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 0 316.2471999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,8,9,12,13,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:39SO1O1OON2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s1;s1;s6s8;s7s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3708730 0.1365848 0.1257253 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= 15225 NPrTT= 77558 LenC2= 12939 LenP2D= 39875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.24D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 261 262 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1425.48820320024 -1424.83021901525 0.657984184993 -1425.60960772812 -0.779388712874 -1425.30905336951 0.300554358608 -1425.91546585542 -0.606412485907 -1426.03008877816 -0.114622922739 -1426.11725509084 -0.087166312676 -1426.11748149596 -0.000226405130 -1426.12106930728 -0.003587811320 -1426.12143502080 -0.000365713512 -1426.12151237416 -0.000077353366 -1426.12152774164 -0.000015367481 -1426.12153053842 -0.000002796774 -1426.12149551161 0.000035026807 -1426.12149547833 0.000000033280 -1426.12149557738 -0.000000099055 -1426.12149583364 -0.000000256253 -1426.12149599864 -0.000000165004 -1426.12149600299 -0.000000004344 -1426.12149600358 -0.000000000591 -1426.12149600382 -0.000000000244 -1426.12149600376 0.000000000063 -1426.12149600 22 1.420159207006e+03 -7.378732316096e+03 2.516016368952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212227. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 7.71D+02 1.46D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.40D+02 4.21D+00. 117 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.73D+00 2.09D-01. 117 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.63D-03 4.31D-03. 100 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.48D-07 4.05D-05. 13 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.77D-11 4.07D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.95D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 584 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.337 -21.509 239.087 -0.084 27.588 208.452 532.915 -84.054 577.534 -38.260 131.493 513.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4171.899S 2018-04-12T21:13:21.000+02:00 -88.26490 -18.82275 -18.82019 -18.75507 -18.75483 -14.07306 -14.06690 -9.97210 -9.96732 -9.95755 -9.95279 -9.94231 -9.93009 -9.92819 -9.92690 -9.92659 -9.92422 -9.92351 -9.91153 -9.90841 -9.90836 -9.90766 -9.90697 -7.85765 -5.87798 -5.87537 -5.87432 -1.00636 -1.00220 -0.95011 -0.86415 -0.83110 -0.82431 -0.79183 -0.77600 -0.71359 -0.70137 -0.69531 -0.69090 -0.67959 -0.67262 -0.60013 -0.58095 -0.56744 -0.56204 -0.54625 -0.52681 -0.51561 -0.50509 -0.49359 -0.45715 -0.44240 -0.44178 -0.42908 -0.42480 -0.42051 -0.41895 -0.41307 -0.41062 -0.40318 -0.39623 -0.38956 -0.38560 -0.37930 -0.37193 -0.36836 -0.36628 -0.36228 -0.35827 -0.34144 -0.33197 -0.32711 -0.32087 -0.31896 -0.30210 -0.27023 -0.26675 -0.25041 -0.24485 -0.24287 -0.23931 -0.23450 -0.22957 -0.22810 -0.22687 -0.21893 -0.20756 -0.11733 -0.09394 -0.06699 -0.05670 -0.04587 -0.03876 -0.02534 -0.00628 0.00650 0.01030 0.01828 0.02911 0.05762 0.06400 0.07461 0.08360 0.09760 0.10250 0.10785 0.11528 0.12086 0.12680 0.13048 0.13744 0.13896 0.14669 0.15252 0.15533 0.16825 0.17457 0.17740 0.18121 0.18673 0.19453 0.20406 0.21299 0.21766 0.22089 0.24296 0.24775 0.25769 0.26276 0.26670 0.26965 0.27586 0.28405 0.28761 0.30985 0.31300 0.31574 0.32275 0.32623 0.33239 0.33457 0.33894 0.35156 0.36188 0.36412 0.36783 0.36850 0.37009 0.38229 0.38564 0.38693 0.38926 0.39790 0.40200 0.40570 0.41122 0.41282 0.41805 0.42047 0.42883 0.43297 0.44266 0.44778 0.45583 0.46729 0.46894 0.48475 0.49064 0.50225 0.50886 0.53257 0.54041 0.54114 0.54952 0.56013 0.56884 0.57532 0.58447 0.59270 0.60304 0.60499 0.61083 0.61491 0.62734 0.64707 0.64787 0.65477 0.65930 0.66827 0.67335 0.67426 0.68700 0.70799 0.71836 0.73368 0.73939 0.75214 0.75869 0.77485 0.77833 0.81204 0.83745 0.84709 0.85726 0.86095 0.89436 0.90399 0.91244 0.92121 0.92811 0.94434 0.94691 0.96803 0.97304 0.98839 1.00703 1.01311 1.03324 1.05199 1.06651 1.08928 1.09069 1.11028 1.12503 1.13557 1.15394 1.17145 1.19693 1.21061 1.23351 1.24861 1.27833 1.30566 1.33249 1.34252 1.39791 1.44023 1.44867 1.47998 1.49830 1.52783 1.60286 1.63302 5.12804 5.15148 5.21032 7.36157 22.28183 22.31222 22.48600 22.50564 22.53641 22.55427 22.57326 22.59527 22.61134 22.62678 22.64693 22.66267 22.68693 22.69455 22.75548 22.77804 31.46531 31.47224 41.41555 41.42160 41.43971 41.45543 191.59148 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 S O O O O N N 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 H H 0.906134 -0.558357 -0.537775 -0.418288 -0.413029 -0.064338 -0.034015 -0.766806 -0.731119 0.177928 0.140299 0.338878 0.359828 -0.356365 -0.397463 -0.334852 -0.331763 -0.264597 -0.232553 -0.240062 -0.234051 -0.227579 -0.227167 0.304917 0.312580 0.280207 0.315041 0.275391 0.237177 0.285252 0.272974 0.234012 0.233939 0.228330 0.234809 0.231301 0.235487 0.381832 0.383862 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 S O O O O N N C C C C C C C C C C C C C C C C 0.906134 -0.558357 -0.537775 -0.036456 -0.029167 -0.064338 -0.034015 -0.149308 -0.135871 0.177928 0.140299 0.338878 0.359828 -0.080973 -0.160286 -0.049599 -0.058789 -0.030585 0.001385 -0.011732 0.000758 0.003722 0.008320 0.00000 9.61549772e-01 1.90000507e+00 -3.83183427e-01 2.96337440e+02 -2.15090989e+01 2.39086710e+02 -8.44035263e-02 2.75882634e+01 2.08451925e+02 -4.7151 -0.0007 0.0011 0.0014 3.7659 7.0888 12.1379 19.0074 26.2814 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 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 11.3175 18.6662 26.2622 36.8946 47.5911 65.8680 72.8113 74.8882 99.0583 140.6141 151.7843 185.3346 188.3788 205.2745 219.0106 238.8867 243.8325 269.8101 297.8535 334.3594 348.9328 355.8401 381.8074 398.8568 402.6306 403.3319 435.9146 465.4428 476.4940 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